************************************************************************ *************** 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 17:12:19 2019 Host name : nazare077.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 2.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.53939379 Isotope 1 3 : 0.00000000 0.00000000 -1.46060621 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4606062148 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5393937852 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.739252 0.000000 1.000000 0.000000 IC 5.739252 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 88056.60 MHz ( 2.937252 cm-1) @ Nuclear repulsion energy : 13.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.47272542 1.20154810 4.00793303 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383511 -2.663393 -1.507691 -0.649752 -0.179955 -0.104897 Huckel EWMO eigenvalues for symmetry : 2 -0.741671 -0.118329 Huckel EWMO eigenvalues for symmetry : 3 -0.741671 -0.118329 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:12:20 2019 Host name : nazare077.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 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.595903439 2.02D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.962799 @ MULPOP Li 0.79; F -0.79; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.744170554 7.15D-01 -1.48D-01 4 1 1 0 Virial theorem: -V/T = 1.996506 @ MULPOP Li 0.30; F -0.30; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.766021540 2.04D-01 -2.19D-02 4 1 1 0 Virial theorem: -V/T = 1.984799 @ MULPOP Li 0.33; F -0.33; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.769650943 4.71D-02 -3.63D-03 4 1 1 0 Virial theorem: -V/T = 1.987633 @ MULPOP Li 0.29; F -0.29; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.770121964 1.24D-02 -4.71D-04 4 1 1 0 Virial theorem: -V/T = 1.987458 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 6 -106.770162942 2.51D-03 -4.10D-05 4 1 1 0 Virial theorem: -V/T = 1.987485 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 7 -106.770164345 4.21D-04 -1.40D-06 4 1 1 0 Virial theorem: -V/T = 1.987498 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 8 -106.770164371 6.75D-05 -2.55D-08 4 1 1 0 Virial theorem: -V/T = 1.987496 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 9 -106.770164371 1.27D-05 -7.75D-10 4 1 1 0 Virial theorem: -V/T = 1.987497 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 10 -106.770164371 1.95D-06 -2.46D-11 4 1 1 0 Virial theorem: -V/T = 1.987497 @ MULPOP Li 0.29; F -0.29; ----------------------------------------------------------------------------- @ 11 -106.770164371 3.68D-07 -5.54D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.770164371411 3.68D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.13172419 -2.42725939 -1.40911627 -0.52554545 0.01178103 0.05951970 0.11845715 0.19479422 0.23958563 0.30003213 0.39634302 0.58157049 0.74955605 0.75382739 0.76982747 1.00275141 1.15784291 1.34823031 1.63137085 2.33626992 2.58540901 3.32978259 3.95287802 5.01079488 2 B1 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069 0.74223550 0.77886220 0.90526594 1.05809985 1.43463418 2.85890448 4.46212470 7.46433583 7.49070804 9.21526355 9.53330142 3 B2 -0.55420013 0.04235050 0.15465871 0.27288752 0.43571069 0.74223550 0.77886220 0.90526594 1.05809985 1.43463418 2.85890448 4.46212470 7.46433583 7.49070804 9.21526355 9.53330142 4 A2 0.23958563 0.75382739 0.76982747 2.58540901 7.46264208 9.12875969 E(LUMO) : 0.01178103 au (symmetry 1) - E(HOMO) : -0.52554545 au (symmetry 1) ------------------------------------------ gap : 0.53732648 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.576 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.770164371411 @ Nuclear repulsion: 13.500000000000 @ Electronic energy: -120.270164371411 @ Final gradient norm: 0.000000368446 Date and time (Linux) : Wed Oct 9 17:12:20 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0001 0.9658 0.1697 -0.0448 0.0315 -0.0119 -0.0514 2 Li :s 0.0000 0.0828 -0.6493 1.0550 -0.2171 0.1290 -0.8916 3 Li :s 0.0043 -0.0439 0.1440 -0.2995 0.4826 -0.2014 -0.7077 4 Li :s 0.0004 -0.0417 0.3200 -0.5210 -1.2646 0.8874 2.7698 5 Li :pz 0.0055 -0.0198 -0.6132 1.5484 0.0715 0.4732 0.9218 6 Li :pz -0.0031 0.0080 0.3203 -0.8658 0.0017 -0.9950 0.4119 7 Li :pz -0.0020 0.0083 0.2349 -0.5884 0.4773 1.0709 -0.8780 8 Li :dxx -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121 9 Li :dyy -0.0004 -0.0006 0.0276 -0.0448 -0.0183 -0.0146 0.0121 10 Li :dzz 0.0000 0.0039 -0.0162 0.0618 -0.0247 0.0334 0.0680 11 Li :dxx -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285 12 Li :dyy -0.0006 -0.0011 0.0260 -0.0347 0.0897 -0.0504 -0.3285 13 Li :dzz -0.0004 -0.0009 0.0293 -0.0782 0.0724 -0.1629 -0.4784 14 Li :fxxz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273 15 Li :fyyz 0.0001 0.0008 0.0092 -0.0223 0.0038 0.0251 -0.0273 16 Li :fzzz 0.0001 0.0022 0.0001 -0.0031 0.0047 0.0249 -0.0351 17 F :s 0.9944 -0.0031 0.0047 0.0093 -0.0010 0.0060 0.0094 18 F :s -0.0183 0.1665 -0.9496 0.0230 0.0239 -0.0311 0.0331 19 F :s 0.0074 -0.0019 -0.0146 0.0318 -0.0044 -0.0011 0.0050 20 F :s -0.0032 -0.0366 0.1762 -0.4854 0.0742 -0.1517 -0.2551 21 F :pz -0.0004 -0.0990 0.0150 -0.9727 0.0229 -0.0407 0.0023 22 F :pz 0.0001 0.0062 0.0287 -0.0147 0.0015 -0.0179 0.0023 23 F :pz 0.0009 0.0191 -0.0189 0.0285 -0.0176 0.0571 0.1614 27 F :dxx 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077 28 F :dyy 0.0030 -0.0019 -0.0136 0.0235 -0.0053 0.0027 0.0077 29 F :dzz 0.0029 0.0068 -0.0213 0.0370 -0.0009 -0.0028 0.0005 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0844 -0.0000 0.0292 -0.1300 0.1915 0.0067 0.0000 2 Li :s -0.7367 -0.0000 -0.0758 0.4082 0.6644 0.1733 0.0000 3 Li :s -0.5291 -0.0000 0.5618 0.6028 -0.6504 -1.1130 -0.0000 4 Li :s 1.4684 0.0000 0.6516 1.7144 -1.1679 -0.2812 -0.0000 5 Li :pz 0.7650 -0.0000 1.8654 -0.2145 -1.6743 -0.0618 -0.0000 6 Li :pz -1.9064 0.0000 -2.5205 1.0378 2.3595 0.4676 0.0000 7 Li :pz 0.4439 0.0000 -0.1317 -0.2297 0.1912 -0.1070 0.0000 8 Li :dxx 0.1018 -0.1300 -0.1861 0.0668 -0.3978 0.2176 0.6242 9 Li :dyy 0.1018 0.1300 -0.1861 0.0668 -0.3978 0.2176 -0.6242 10 Li :dzz 0.0256 0.0000 0.1296 0.2910 0.0618 -0.0099 -0.0000 11 Li :dxx -0.4039 0.5869 0.0545 -0.7200 0.5219 0.0339 -0.3946 12 Li :dyy -0.4039 -0.5869 0.0545 -0.7200 0.5219 0.0339 0.3946 13 Li :dzz 0.2204 0.0000 -0.9109 -0.8891 0.0199 0.4384 0.0000 14 Li :fxxz 0.0892 -0.0195 0.0407 -0.1191 -0.2694 -0.4742 -0.2582 15 Li :fyyz 0.0892 0.0195 0.0407 -0.1191 -0.2694 -0.4742 0.2582 16 Li :fzzz 0.0949 0.0000 0.0670 -0.1352 -0.2956 0.2750 -0.0000 17 F :s 0.0099 -0.0000 0.0336 0.0208 -0.0102 -0.0092 -0.0000 18 F :s 0.1362 -0.0000 0.2571 0.1123 0.1938 0.0289 -0.0000 19 F :s 0.0584 0.0000 -0.0920 0.0140 -0.1409 -0.0900 -0.0000 20 F :s -0.3530 0.0000 0.1195 -0.5861 1.3115 0.1160 0.0000 21 F :pz 0.0055 0.0000 0.2155 -0.0015 -0.1598 -0.0910 -0.0000 22 F :pz -0.0677 -0.0000 -0.0856 -0.0128 0.1080 0.0599 -0.0000 23 F :pz -0.0226 -0.0000 0.4084 0.3742 0.0866 -0.6731 -0.0000 24 F :dxx 0.0043 -0.0002 -0.0123 -0.0011 -0.0127 -0.0074 -0.0001 25 F :dyy 0.0043 0.0002 -0.0123 -0.0011 -0.0127 -0.0074 0.0001 27 F :dxx 0.0424 0.0084 -0.0580 0.0220 -0.1169 -0.0828 0.0093 28 F :dyy 0.0424 -0.0084 -0.0580 0.0220 -0.1169 -0.0828 -0.0093 29 F :dzz 0.0514 0.0000 -0.0831 -0.0026 -0.1040 -0.0501 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 -0.0000 2 Li :px 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 0.0000 3 Li :px 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 0.0000 4 Li :dxz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 -0.0000 5 Li :dxz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 0.0000 6 Li :fxxx 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041 7 Li :fxyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124 8 Li :fxzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 -0.0000 9 F :px -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 0.0000 10 F :px -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 -0.0000 11 F :px -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 0.0000 13 F :dxz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 0.0000 16 F :fxzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 -0.0000 Orbital 8 9 10 11 1 Li :px 0.5223 -8.1480 -6.8301 -7.3807 2 Li :px 1.0701 3.6198 3.9981 3.8384 3 Li :px -0.5779 3.3155 2.5205 2.8426 4 Li :dxz -1.7818 -1.7153 -2.0127 -1.4903 5 Li :dxz 0.4948 0.3916 -0.2158 0.2080 6 Li :fxxx -0.2411 0.3723 0.0086 0.1500 7 Li :fxyy -0.2411 0.3723 0.0086 0.1500 8 Li :fxzz -0.8829 -0.3761 -0.9406 -0.3166 9 F :px 0.2338 0.3578 -0.0938 -0.3522 10 F :px -0.0046 0.2106 -1.6872 0.1355 11 F :px 1.4023 1.4505 4.5101 2.2896 12 F :dxz 0.0023 0.0195 0.0136 0.0020 13 F :dxz -0.0578 -0.0137 0.0835 -1.1743 14 F :fxxx -0.0020 -0.0160 0.1077 -0.0201 15 F :fxyy -0.0020 -0.0160 0.1077 -0.0201 16 F :fxzz -0.0003 -0.0150 0.1077 -0.0131 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.5681 -0.2051 -0.1636 0.8067 -3.3643 0.6319 0.0000 2 Li :py 0.2445 0.5824 1.9539 -1.4458 3.5906 -0.4576 -0.0000 3 Li :py 0.2268 -1.1837 -0.9680 0.0945 0.6805 -0.2090 -0.0000 4 Li :dyz -0.0404 -0.0220 0.0445 0.3424 0.3197 -0.3800 0.0000 5 Li :dyz -0.0129 0.0930 -0.3979 -1.1390 -0.4013 0.4844 -0.0000 6 Li :fxxy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 0.6124 7 Li :fyyy 0.0090 -0.0202 -0.0696 0.0387 -0.2210 -0.1206 -0.2041 8 Li :fyzz -0.0011 -0.0229 -0.0716 0.1144 -0.1637 0.7232 0.0000 9 F :py -0.8862 0.0611 -0.1301 0.2159 0.2857 0.0156 -0.0000 10 F :py -0.0364 0.0044 -0.0372 -0.1200 -0.1088 -0.0171 0.0000 11 F :py -0.0064 0.0187 -0.0076 0.0097 0.1284 -0.5802 -0.0000 13 F :dyz 0.0249 -0.0016 0.0080 0.0043 0.0293 0.0228 -0.0000 16 F :fyzz -0.0009 -0.0002 0.0020 0.0102 0.0082 0.0023 0.0000 Orbital 8 9 10 11 1 Li :py 0.5223 -8.1480 -6.8301 -7.3807 2 Li :py 1.0701 3.6198 3.9981 3.8384 3 Li :py -0.5779 3.3155 2.5205 2.8426 4 Li :dyz -1.7818 -1.7153 -2.0127 -1.4903 5 Li :dyz 0.4948 0.3916 -0.2158 0.2080 6 Li :fxxy -0.2411 0.3723 0.0086 0.1500 7 Li :fyyy -0.2411 0.3723 0.0086 0.1500 8 Li :fyzz -0.8829 -0.3761 -0.9406 -0.3166 9 F :py 0.2338 0.3578 -0.0938 -0.3522 10 F :py -0.0046 0.2106 -1.6872 0.1355 11 F :py 1.4023 1.4505 4.5101 2.2896 12 F :dyz 0.0023 0.0195 0.0136 0.0020 13 F :dyz -0.0578 -0.0137 0.0835 -1.1743 14 F :fxxy -0.0020 -0.0160 0.1077 -0.0201 15 F :fyyy -0.0020 -0.0160 0.1077 -0.0201 16 F :fyzz -0.0003 -0.0150 0.1077 -0.0131 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2599 -1.2483 0.7382 -0.3538 0.0669 0.1320 2 Li :dxy 1.1739 0.7892 -0.4253 0.1370 -0.0420 -0.0493 3 Li :fxyz -0.0390 0.5163 0.8612 -0.3125 0.0121 0.1197 4 F :dxy -0.0005 0.0003 0.0176 -0.0071 -0.0292 1.1730 5 F :dxy 0.0169 -0.0186 -0.0108 1.0838 0.0060 -0.6515 6 F :fxyz -0.0012 0.0014 0.0005 -0.0056 1.0007 0.0313 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 17:12:20 2019 Host name : nazare077.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 -26.1317 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4273 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 : -107.0387581961188204 Iter. 1: Coupled cluster CC2 energy : -107.0386382780159948 Iter. 2: Coupled cluster CC2 energy : -107.0412206484282507 Iter. 3: Coupled cluster CC2 energy : -107.0419767910977242 Iter. 4: Coupled cluster CC2 energy : -107.0418665349990448 Iter. 5: Coupled cluster CC2 energy : -107.0418587047192602 Iter. 6: Coupled cluster CC2 energy : -107.0418857337770078 Iter. 7: Coupled cluster CC2 energy : -107.0418872790524176 Iter. 8: Coupled cluster CC2 energy : -107.0418851927641981 Iter. 9: Coupled cluster CC2 energy : -107.0418853651594873 Iter. 10: Coupled cluster CC2 energy : -107.0418853981350651 Iter. 11: Coupled cluster CC2 energy : -107.0418854123114301 Iter. 12: Coupled cluster CC2 energy : -107.0418854139095117 CC2 energy converged to within 0.10D-07 is -107.041885413910 Final 2-norm of the CC vector function: 1.63966025D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7701643714 Total MP2 energy: -107.0387581961 Total CC2 energy: -107.0418854139 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 72 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2352681185 6.4019711642 2 0.3161868986 8.6038831792 3 0.3643316138 9.9139675228 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.806617295432957 @@ 1 2 -106.725698515337669 @@ 1 3 -106.677553800113913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9337 % Double Excitation Contribution : 7.0663 % ||T1||/||T2|| : 3.6265 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 | | 0.827096 | | 1 1 | 2 2 | 30 | | -0.291421 | | 1 1 | 3 2 | 31 | | 0.329521 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.070836 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.058961 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.063898 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.058961 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.063898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.192804 Printed all double excitations greater than 0.053165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8845 % Double Excitation Contribution : 7.1155 % ||T1||/||T2|| : 3.6130 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 | | 0.232296 | | 1 1 | 2 2 | 30 | | 0.845694 | | 1 1 | 3 2 | 31 | | 0.287919 | | 1 1 | 4 2 | 32 | | -0.202268 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.084560 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056491 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.059451 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058441 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056493 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.059449 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.192753 Printed all double excitations greater than 0.053350 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4586 % Double Excitation Contribution : 7.5414 % ||T1||/||T2|| : 3.5015 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 | | 0.423695 | | 1 1 | 3 2 | 31 | | -0.819673 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.073308 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.058803 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.063178 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.058800 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.063178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.192311 Printed all double excitations greater than 0.054923 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 72 3 3.61696725D-01 2.36936325D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.23433420 2 0.31310716 3 0.36169672 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 2.369363D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2342603266 6.3745477534 2 0.3133941074 8.5278874664 3 0.3598770296 9.7927521202 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.807625087267937 @@ 1 2 -106.728491306480095 @@ 1 3 -106.682008384332121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3152 % Double Excitation Contribution (+/-): 0.9507 % / 1.7341 % ||T1||/||T2|| : 6.0206 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 | | 0.839028 | | 1 1 | 2 2 | 30 | | -0.311868 | | 1 1 | 3 2 | 31 | | 0.332824 | | 1 1 | 4 2 | 32 | | 0.207930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.034908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.032770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2421 % Double Excitation Contribution (+/-): 0.9916 % / 1.7662 % ||T1||/||T2|| : 5.9380 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 | | 0.253479 | | 1 1 | 2 2 | 30 | | 0.847295 | | 1 1 | 3 2 | 31 | | 0.302406 | | 1 1 | 4 2 | 32 | | -0.210179 | | 1 1 | 6 2 | 34 | | -0.215030 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.036647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.197223 Printed all double excitations greater than 0.033214 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7376 % Double Excitation Contribution (+/-): 0.8696 % / 1.3928 % ||T1||/||T2|| : 6.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 31 | | -0.244809 | | 2 2 | 1 1 | 57 | | 0.563942 | | 2 2 | 2 1 | 58 | | -0.311109 | | 3 3 | 1 1 | 72 | | 0.564011 | | 3 3 | 2 1 | 73 | | -0.311159 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.007850 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.010668 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.007383 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.007067 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007188 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.008368 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.006202 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009406 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.008782 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006222 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007020 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.010645 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.006284 | | 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | 0.007937 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.010928 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.007709 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.007587 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.007842 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.009949 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.006216 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006637 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006150 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.019652 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.020920 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.008727 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.008653 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008602 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008503 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.012118 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.012637 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006309 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006466 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.007909 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.008431 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008568 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009534 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007369 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.007597 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (+) 1640 | -0.006491 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | 0.006897 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007067 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007189 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008367 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.006202 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009402 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.008783 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006222 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007020 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.010646 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.006285 | | 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | 0.007938 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.010928 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.007709 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.007587 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.007842 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.009949 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.006216 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006637 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006150 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.019655 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.020923 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008729 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.008655 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008602 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008503 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.012121 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.012640 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006310 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006467 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.007911 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.008433 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.008569 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009536 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007369 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.007597 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (+) 2600 | -0.006491 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | 0.006897 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016210 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019935 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021691 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010701 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015989 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015875 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.007174 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010055 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009005 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.007884 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019965 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.021801 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014026 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.017825 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017287 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018323 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018695 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008840 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009629 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.012234 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013846 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012496 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013936 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.021806 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014032 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.016621 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008639 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006184 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010602 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008604 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006177 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007769 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.006827 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.017827 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.017289 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.008641 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006185 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018322 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018695 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010604 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008606 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008841 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009631 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.012237 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013849 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006178 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007771 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012497 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013938 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.006828 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016216 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019937 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021691 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010703 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.015992 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015876 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.007176 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010057 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009006 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.007885 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006331 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006331 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006332 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.197725 Printed all double excitations greater than 0.006017 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2964288436 8.0662391528 2 0.3076393724 8.3712931594 3 0.3768998214 10.2559658476 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.745456570358343 @@ 2 2 -106.734246041549554 @@ 2 3 -106.664985592553137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3339 % Double Excitation Contribution : 6.6661 % ||T1||/||T2|| : 3.7418 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 | | 0.826821 | | 1 2 | 2 1 | 32 | | -0.303612 | | 1 2 | 3 1 | 33 | | 0.316700 | | 1 2 | 4 1 | 34 | | 0.202976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069016 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.058221 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071555 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.057054 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.058246 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.060724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8624 % Double Excitation Contribution : 7.1376 % ||T1||/||T2|| : 3.6070 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 | | 0.864254 | | 2 1 | 2 2 | 17 | | -0.391452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063377 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.060353 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064436 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061266 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.059256 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063630 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.078625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3796 % Double Excitation Contribution : 6.6204 % ||T1||/||T2|| : 3.7556 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 | | 0.250933 | | 1 2 | 2 1 | 32 | | 0.838949 | | 1 2 | 3 1 | 33 | | 0.291898 | | 1 2 | 4 1 | 34 | | -0.206839 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.066967 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062287 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.067795 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.063123 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.053910 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.057170 | | 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051460 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2947346664 8.0201382466 2 0.3065410760 8.3414069948 3 0.3749370595 10.2025563795 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.747150747538072 @@ 2 2 -106.735344337922953 @@ 2 3 -106.666948354448905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6905 % Double Excitation Contribution (+/-): 0.7166 % / 1.5929 % ||T1||/||T2|| : 6.5038 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 | | 0.833677 | | 1 2 | 2 1 | 32 | | -0.325138 | | 1 2 | 3 1 | 33 | | 0.318515 | | 1 2 | 4 1 | 34 | | 0.226107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.030637 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.033634 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.030530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2510 % Double Excitation Contribution (+/-): 0.9452 % / 1.8038 % ||T1||/||T2|| : 5.9478 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 | | 0.875605 | | 2 1 | 2 2 | 17 | | -0.410891 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.039774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5478 % Double Excitation Contribution (+/-): 0.7834 % / 1.6687 % ||T1||/||T2|| : 6.3072 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 | | 0.286218 | | 1 2 | 2 1 | 32 | | 0.839314 | | 1 2 | 3 1 | 33 | | 0.296315 | | 1 2 | 4 1 | 34 | | -0.228635 | | 1 2 | 6 1 | 36 | | -0.202133 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | 0.032968 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.031448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031319 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2964288436 8.0662391528 2 0.3076393724 8.3712931594 3 0.3768998214 10.2559658476 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.745456570358400 @@ 3 2 -106.734246041549540 @@ 3 3 -106.664985592553180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3339 % Double Excitation Contribution : 6.6661 % ||T1||/||T2|| : 3.7418 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 | | 0.826821 | | 1 3 | 2 1 | 38 | | -0.303612 | | 1 3 | 3 1 | 39 | | 0.316700 | | 1 3 | 4 1 | 40 | | 0.202976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.057054 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.060724 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069016 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.058221 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071555 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.058246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.193219 Printed all double excitations greater than 0.051637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8624 % Double Excitation Contribution : 7.1376 % ||T1||/||T2|| : 3.6070 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 | | 0.864254 | | 3 1 | 2 2 | 17 | | -0.391452 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061266 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.059256 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063630 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063377 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.060353 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064436 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.078625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192730 Printed all double excitations greater than 0.053432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3796 % Double Excitation Contribution : 6.6204 % ||T1||/||T2|| : 3.7556 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 | | 0.250933 | | 1 3 | 2 1 | 38 | | 0.838949 | | 1 3 | 3 1 | 39 | | 0.291898 | | 1 3 | 4 1 | 40 | | -0.206839 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.066967 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.053910 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.057170 | | 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054253 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062287 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.067795 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.063123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.193266 Printed all double excitations greater than 0.051460 ******************************************************************************* -------------------------- 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. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2947346664 8.0201382466 2 0.3065410760 8.3414069948 3 0.3749370595 10.2025563795 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.747150747538115 @@ 3 2 -106.735344337922939 @@ 3 3 -106.666948354448948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6905 % Double Excitation Contribution (+/-): 0.7166 % / 1.5929 % ||T1||/||T2|| : 6.5038 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 | | 0.833677 | | 1 3 | 2 1 | 38 | | -0.325138 | | 1 3 | 3 1 | 39 | | 0.318515 | | 1 3 | 4 1 | 40 | | 0.226107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.030530 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.030637 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.033634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2510 % Double Excitation Contribution (+/-): 0.9452 % / 1.8038 % ||T1||/||T2|| : 5.9478 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 | | 0.875605 | | 3 1 | 2 2 | 17 | | -0.410891 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.039774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.033160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5478 % Double Excitation Contribution (+/-): 0.7834 % / 1.6687 % ||T1||/||T2|| : 6.3072 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 | | 0.286218 | | 1 3 | 2 1 | 38 | | 0.839314 | | 1 3 | 3 1 | 39 | | 0.296315 | | 1 3 | 4 1 | 40 | | -0.228635 | | 1 3 | 6 1 | 42 | | -0.202133 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | 0.032968 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.031448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197533 Printed all double excitations greater than 0.031319 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3669611868 9.9855218433 2 0.3682229344 10.0198557429 3 0.4471484595 12.1675285303 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.674924227139755 @@ 4 2 -106.673662479507144 @@ 4 3 -106.594736954410337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3233 % Double Excitation Contribution : 6.6767 % ||T1||/||T2|| : 3.7386 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 | | 0.610427 | | 2 3 | 2 1 | 29 | | -0.283725 | | 3 2 | 1 1 | 13 | | 0.610634 | | 3 2 | 2 1 | 14 | | -0.283821 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012389 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012385 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013730 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013432 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013427 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013725 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.015472 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.020443 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022751 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.033949 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033912 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026363 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.017419 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022207 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.015202 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013403 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.046402 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.019066 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.027674 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.018492 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.020791 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.016452 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.015061 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043139 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.041160 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042842 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.021086 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.029560 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029871 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.016580 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012116 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012961 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.019910 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.015245 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.020322 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013335 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.011590 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010913 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012698 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015808 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.018273 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013518 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010917 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012703 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015812 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.018276 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013521 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.029307 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.048550 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.046431 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048922 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013963 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.021513 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.015458 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020430 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.046391 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019057 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.027661 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.018484 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.020784 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.048539 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046420 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048903 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022740 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.033935 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033902 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.016571 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.012112 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013965 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.021506 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.017410 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022196 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.015197 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013399 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016449 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.015058 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026350 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043129 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.041149 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042825 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021076 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029547 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029863 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.029293 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012962 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.019903 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.015237 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.020313 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013330 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.193208 Printed all double excitations greater than 0.010336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5021 % Double Excitation Contribution : 6.4979 % ||T1||/||T2|| : 3.7934 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 | | 0.612837 | | 2 3 | 2 1 | 29 | | -0.280711 | | 3 2 | 1 1 | 13 | | -0.612809 | | 3 2 | 2 1 | 14 | | 0.280703 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012440 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012441 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.013786 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.013786 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013786 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013786 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.015556 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.020553 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022827 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.034046 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.034033 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.026002 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016503 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.021452 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.014955 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013197 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.046624 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.019149 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.027787 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.018572 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020877 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.016517 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.015117 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042924 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.041208 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043040 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.021231 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.029856 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.030110 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.016367 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011976 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012149 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.018759 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.014961 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019854 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013553 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.011639 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010959 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012756 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015876 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.018350 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013573 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010959 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012755 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015874 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018347 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.013572 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.026002 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.047374 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.046265 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.048854 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.018758 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.015553 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020553 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.046628 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.019147 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.027787 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.018573 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.020879 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047381 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046269 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048852 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022827 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034047 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.034036 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.016371 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011974 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018760 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.016507 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021454 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014952 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013194 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.016519 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.015118 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026002 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042929 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.041212 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043038 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.021231 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.029857 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.030114 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026002 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012144 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.018760 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.014964 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019855 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013550 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.011637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.193393 Printed all double excitations greater than 0.010196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2524 % Double Excitation Contribution : 6.7476 % ||T1||/||T2|| : 3.7175 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 | | 0.269005 | | 2 3 | 2 1 | 29 | | 0.559310 | | 3 2 | 1 1 | 13 | | 0.269003 | | 3 2 | 2 1 | 14 | | 0.559313 | | 4 1 | 1 2 | 7 | | -0.342728 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.011266 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.011265 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.012611 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.012074 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.012073 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.012611 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.028902 | | 4 1 1 1 | 6 14 1 1 | 6 14 | 4648 | -0.012196 | | 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.020160 | | 4 1 1 1 | 5 14 2 1 | 11 14 | 4653 | 0.011872 | | 4 1 1 1 | 6 14 2 1 | 12 14 | 4654 | -0.012076 | | 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | -0.023550 | | 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.022486 | | 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.025112 | | 4 1 1 1 | 6 15 1 1 | 6 15 | 4690 | 0.013590 | | 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.018151 | | 4 1 1 1 | 2 15 2 1 | 8 15 | 4692 | -0.017177 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.011307 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011591 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015606 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.016694 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.013161 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.038899 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045654 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018935 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031185 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.029489 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.010757 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.010970 | | 3 1 2 1 | 1 14 1 1 | 13 14 | 4655 | -0.011823 | | 3 1 2 1 | 2 14 1 1 | 14 14 | 4656 | 0.010844 | | 3 1 2 1 | 15 14 1 1 | 27 14 | 4669 | 0.013041 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.024417 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012846 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.018255 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.021350 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.018740 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010692 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013586 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.014878 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.013480 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.016704 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.039117 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.017100 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.025235 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.014720 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.018082 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.014999 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.019633 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.041201 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.033959 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040916 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017329 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.027336 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.025850 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.010912 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.012469 | | 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | -0.023550 | | 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.022486 | | 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.025112 | | 2 1 3 1 | 6 14 1 1 | 33 14 | 4675 | 0.013590 | | 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.018151 | | 2 1 3 1 | 8 14 1 1 | 35 14 | 4677 | -0.017177 | | 2 1 3 1 | 15 14 1 1 | 42 14 | 4684 | 0.013041 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.014784 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.021366 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.023946 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.022072 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.011231 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014117 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.016323 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.012330 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.014302 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.022201 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.045584 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.011308 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.024415 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012847 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.021366 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.023944 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.022073 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011592 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015607 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.016693 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.013477 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.016701 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.039120 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.017099 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.025233 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.022198 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.045586 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.038902 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045654 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018933 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031184 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.029491 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.010758 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.010971 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.013162 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.011230 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014117 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.016324 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.014720 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.018082 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.015000 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.014303 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.018256 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021348 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.018741 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010694 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013587 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.014877 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.014786 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.012331 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.019630 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.041203 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.033961 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040916 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017327 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.027334 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.025851 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.010914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.193135 Printed all double excitations greater than 0.010390 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3648455927 9.9279536014 2 0.3679336388 10.0119836084 3 0.4450111360 12.1093689991 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.677039821168336 @@ 4 2 -106.673951775137226 @@ 4 3 -106.596874277919540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6732 % Double Excitation Contribution (+/-): 0.7104 % / 1.6164 % ||T1||/||T2|| : 6.4790 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 | | 0.613853 | | 2 3 | 2 1 | 29 | | -0.304176 | | 3 2 | 1 1 | 13 | | 0.613841 | | 3 2 | 2 1 | 14 | | -0.304172 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006221 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006220 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006737 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006892 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006892 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006737 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006875 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007740 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009273 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.010221 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011410 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017088 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017046 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011219 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008858 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011369 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008242 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007242 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.021465 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.023218 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009099 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009548 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013277 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013867 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008696 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.009253 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009360 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010415 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008086 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008250 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007099 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007554 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014843 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020666 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017995 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020323 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019249 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021324 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010168 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010578 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.014095 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014883 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014257 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.015014 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008180 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008844 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006178 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006443 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008708 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007690 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008369 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010352 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007349 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007243 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006291 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006267 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006366 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007696 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007927 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.006412 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009163 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006452 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006782 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006366 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007695 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007926 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.006412 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009162 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006452 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006782 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012693 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023375 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022966 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024369 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009580 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006873 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007738 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009273 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010221 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021466 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023219 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009098 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009547 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013277 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013867 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008696 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009254 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009361 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010416 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023378 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022966 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024368 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011410 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017088 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017047 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008181 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008844 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006178 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006442 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009580 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.008858 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011369 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008241 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007242 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008087 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008251 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.007099 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007554 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011219 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020668 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020324 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021322 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010577 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014884 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015015 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012694 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014845 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008708 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007690 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010352 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007242 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006267 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017995 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019247 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008369 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010168 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.014096 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007349 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014258 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.006102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5572 % Double Excitation Contribution (+/-): 0.7416 % / 1.7012 % ||T1||/||T2|| : 6.3196 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 | | 0.625192 | | 2 3 | 2 1 | 29 | | -0.288279 | | 3 2 | 1 1 | 13 | | -0.624906 | | 3 2 | 2 1 | 14 | | 0.288149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006343 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006346 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006875 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006875 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006878 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006878 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007041 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007922 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009501 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010470 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011672 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017465 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017418 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011740 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008783 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011136 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007900 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.006895 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.021971 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.023764 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009304 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009759 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013556 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014162 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008893 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009465 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009566 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010642 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008255 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.008421 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.007240 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007708 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015659 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021374 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.018803 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020881 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.020002 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021787 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010589 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010781 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.014509 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015106 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014625 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.015279 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007762 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008401 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008813 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007366 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008487 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010052 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007276 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006725 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006505 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007857 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008096 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.006547 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009358 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006583 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006923 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006501 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007854 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008092 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.006544 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009354 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006581 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006920 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014756 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024654 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023706 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025052 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006731 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010433 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.007049 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007932 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009509 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010479 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021978 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023772 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009310 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009765 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013564 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.014170 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.008898 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.009469 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009571 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010646 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024662 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023714 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025065 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011679 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017475 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017425 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007765 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008404 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006732 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010436 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.008787 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011141 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007904 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006898 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008258 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008424 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.007243 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007710 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011748 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021381 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020888 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021798 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010787 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.015114 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.015286 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014766 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015664 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008816 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007369 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010057 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006729 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018809 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.020012 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008492 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010595 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.014516 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007279 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197542 Printed all double excitations greater than 0.006252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5432 % Double Excitation Contribution (+/-): 0.7777 % / 1.6791 % ||T1||/||T2|| : 6.3011 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 | | 0.307448 | | 2 3 | 2 1 | 29 | | 0.587402 | | 3 2 | 1 1 | 13 | | 0.307499 | | 3 2 | 2 1 | 14 | | 0.587468 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006320 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006606 | | 1 2 3 1 | 23 4 1 2 | 59 19 | (+) 1211 | -0.006378 | | 3 1 1 2 | 4 1 2 1 | 19 31 | (+) 1939 | -0.006378 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006606 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006319 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.008149 | | 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | 0.006656 | | 4 1 1 1 | 2 15 1 1 | 2 15 | (-) 4686 | -0.006369 | | 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.007111 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006584 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008878 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.009481 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006531 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020415 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.022902 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009965 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016419 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015474 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012788 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013918 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006992 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007389 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.020724 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012393 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011037 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012101 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011658 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011206 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006756 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007726 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007685 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008445 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006658 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007412 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.008276 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008979 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.018971 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.020347 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008047 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008857 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.012582 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.013091 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | -0.007224 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.007719 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008415 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009467 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007602 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007895 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.011766 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018087 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.016922 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017824 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.015710 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020413 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009047 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009124 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.013935 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014400 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012961 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013557 | | 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | 0.006656 | | 2 1 3 1 | 2 14 1 1 | 29 14 | (-) 4671 | -0.006369 | | 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.007111 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007448 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014146 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013584 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.013087 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.007234 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007372 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.008532 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.006447 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (+) 5258 | -0.007094 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.007457 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.013118 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020396 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012787 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.013917 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006990 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007387 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014142 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.013583 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.013087 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006583 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008876 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.009479 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006653 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.007406 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.008273 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008976 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.018971 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.020347 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008044 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008854 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.012579 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.013089 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.013115 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020398 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020415 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.022896 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009963 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016417 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015474 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006528 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.007234 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007373 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.008533 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | -0.007223 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.007718 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008415 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009467 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007603 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007896 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (+) 6548 | -0.007095 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.007458 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012390 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012100 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011205 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007724 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008443 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007445 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.006447 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.020718 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.011764 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018089 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017824 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020408 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009122 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014398 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013558 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011035 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.016923 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011657 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.015706 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009046 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006754 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.013933 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007684 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197528 Printed all double excitations greater than 0.006270 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 : -107.0418854139095117 Iter. 1: Coupled cluster CCSD energy : -107.0341602976573938 Iter. 2: Coupled cluster CCSD energy : -107.0367091549414198 Iter. 3: Coupled cluster CCSD energy : -107.0378564155261074 Iter. 4: Coupled cluster CCSD energy : -107.0377641811246150 Iter. 5: Coupled cluster CCSD energy : -107.0377389187706001 Iter. 6: Coupled cluster CCSD energy : -107.0377355163199695 Iter. 7: Coupled cluster CCSD energy : -107.0377292043229716 Iter. 8: Coupled cluster CCSD energy : -107.0377283620230457 Iter. 9: Coupled cluster CCSD energy : -107.0377297789056001 Iter. 10: Coupled cluster CCSD energy : -107.0377298716862100 Iter. 11: Coupled cluster CCSD energy : -107.0377300323926875 Iter. 12: Coupled cluster CCSD energy : -107.0377300971099288 Iter. 13: Coupled cluster CCSD energy : -107.0377300753698506 Iter. 14: Coupled cluster CCSD energy : -107.0377300506249014 Iter. 15: Coupled cluster CCSD energy : -107.0377300509136518 CCSD energy converged to within 0.10D-07 is -107.037730050914 Final 2-norm of the CC vector function: 1.04875085D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0418854139 Total CCSD energy: -107.0377300509 +--------------------------------------------+ ! 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 0.2704802950 7.3601432272 2 0.3538900215 9.6298373428 3 0.4068241224 11.0702475001 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.767249755960478 @@ 1 2 -106.683840029423635 @@ 1 3 -106.630905928527966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5369 % Double Excitation Contribution : 4.4631 % ||T1||/||T2|| : 4.6266 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 | | 0.811368 | | 1 1 | 2 2 | 30 | | -0.323624 | | 1 1 | 3 2 | 31 | | 0.342072 | | 1 1 | 4 2 | 32 | | 0.230460 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.048101 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.044894 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.044894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195486 Printed all double excitations greater than 0.042252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6248 % Double Excitation Contribution : 4.3752 % ||T1||/||T2|| : 4.6750 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 | | 0.262048 | | 1 1 | 2 2 | 30 | | 0.817469 | | 1 1 | 3 2 | 31 | | 0.336714 | | 1 1 | 4 2 | 32 | | -0.218107 | | 1 1 | 6 2 | 34 | | -0.214495 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.057594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.195576 Printed all double excitations greater than 0.041834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5822 % Double Excitation Contribution : 4.4178 % ||T1||/||T2|| : 4.6514 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 | | 0.384263 | | 1 1 | 3 2 | 31 | | -0.645947 | | 2 2 | 1 1 | 57 | | 0.385368 | | 3 3 | 1 1 | 72 | | 0.388241 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 16 3 2 1 | 44 3 | 949 | 0.011878 | | 1 1 1 1 | 18 3 2 1 | 46 3 | 1038 | 0.010857 | | 1 1 1 1 | 3 4 2 1 | 31 4 | 469 | 0.010906 | | 1 1 1 1 | 3 6 2 1 | 31 6 | 471 | 0.012234 | | 1 1 1 1 | 1 8 2 1 | 29 8 | 414 | -0.009427 | | 1 1 1 1 | 3 8 2 1 | 31 8 | 473 | 0.016721 | | 1 1 1 1 | 1 13 2 1 | 29 13 | 419 | -0.009066 | | 1 1 1 1 | 3 13 2 1 | 31 13 | 478 | 0.015295 | | 1 1 1 1 | 3 15 2 1 | 31 15 | 480 | 0.015304 | | 1 1 1 1 | 3 19 2 1 | 31 19 | 484 | 0.011576 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.023841 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.009517 | | 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.018395 | | 1 1 1 1 | 13 1 2 2 | 41 29 | 849 | -0.015435 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | 0.012169 | | 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.010663 | | 1 1 1 1 | 16 1 2 2 | 44 29 | 975 | -0.010355 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.014722 | | 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.038904 | | 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | -0.017216 | | 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.032972 | | 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | 0.021039 | | 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.020762 | | 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | -0.020002 | | 1 1 1 1 | 16 3 2 2 | 44 31 | 977 | 0.019763 | | 1 1 1 1 | 20 3 2 2 | 48 31 | 1159 | 0.010948 | | 2 1 2 1 | 10 1 1 1 | 66 1 | 2146 | 0.008456 | | 2 1 2 1 | 10 3 1 1 | 66 3 | 2148 | -0.013998 | | 2 1 2 1 | 1 8 1 1 | 57 8 | 1604 | -0.008553 | | 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | -0.009937 | | 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.013620 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.018576 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.018597 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.019397 | | 2 1 2 1 | 7 1 1 2 | 63 29 | 1982 | -0.013216 | | 2 1 2 1 | 8 1 1 2 | 64 29 | 2045 | -0.015847 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.017289 | | 2 1 2 1 | 1 3 1 2 | 57 31 | 1627 | 0.013024 | | 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.027578 | | 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.029087 | | 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.035019 | | 2 1 2 1 | 7 3 1 2 | 63 31 | 1984 | 0.019723 | | 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.029697 | | 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.027495 | | 2 1 2 1 | 11 3 1 2 | 67 31 | 2242 | 0.010096 | | 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | -0.017509 | | 2 1 2 1 | 4 7 1 2 | 60 35 | 1805 | -0.008589 | | 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | 0.008540 | | 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.012932 | | 2 1 2 1 | 1 13 1 2 | 57 41 | 1637 | -0.009831 | | 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.010059 | | 3 1 3 1 | 10 1 1 1 | 81 1 | 3241 | 0.008456 | | 3 1 3 1 | 10 3 1 1 | 81 3 | 3243 | -0.013998 | | 3 1 3 1 | 1 8 1 1 | 72 8 | 2564 | -0.008617 | | 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | -0.010011 | | 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.013654 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.018592 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.018601 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.019400 | | 3 1 3 1 | 7 1 1 2 | 78 29 | 3032 | -0.013216 | | 3 1 3 1 | 8 1 1 2 | 79 29 | 3110 | -0.015847 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.017289 | | 3 1 3 1 | 1 3 1 2 | 72 31 | 2587 | 0.013011 | | 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.027569 | | 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.029088 | | 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.035016 | | 3 1 3 1 | 7 3 1 2 | 78 31 | 3034 | 0.019724 | | 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.029697 | | 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.027495 | | 3 1 3 1 | 11 3 1 2 | 82 31 | 3352 | 0.010096 | | 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | -0.017648 | | 3 1 3 1 | 4 7 1 2 | 75 35 | 2810 | -0.008585 | | 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | 0.008598 | | 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013029 | | 3 1 3 1 | 1 13 1 2 | 72 41 | 2597 | -0.009904 | | 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.010135 | | 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.010858 | | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.025123 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.022406 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.025912 | | 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.013241 | | 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020801 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.020610 | | 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.008499 | | 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.009081 | | 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.011850 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.017691 | | 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.020044 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.017758 | | 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.020016 | | 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.010527 | | 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015602 | | 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.015831 | | 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.020140 | | 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.013300 | | 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.008902 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.017877 | | 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.020156 | | 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.008956 | | 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.010606 | | 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015718 | | 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.015949 | | 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.010939 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.025313 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.022581 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.026109 | | 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.013341 | | 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020957 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.020763 | | 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.008568 | | 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.009171 | | 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.011956 | | 2 2 1 1 | 10 1 2 1 | 25 1 | 4042 | 0.008512 | | 1 2 2 1 | 17 1 1 1 | 47 1 | 4823 | -0.009355 | | 4 2 3 1 | 4 1 1 1 | 62 1 | 5633 | -0.009355 | | 3 3 1 1 | 10 1 2 1 | 25 1 | 6122 | 0.008575 | | 4 3 2 1 | 4 1 1 1 | 34 1 | 6383 | -0.009425 | | 1 3 3 1 | 17 1 1 1 | 53 1 | 7200 | 0.009424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.195532 Printed all double excitations greater than 0.008407 -------------------------- 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 0.2670912423 7.2679224126 2 0.3487397369 9.4896909705 3 0.3822067646 10.4003751188 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.770638808640840 @@ 1 2 -106.688990313997067 @@ 1 3 -106.655523286329114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4374 % Double Excitation Contribution (+/-): 0.4557 % / 1.1069 % ||T1||/||T2|| : 7.9369 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 | | 0.811823 | | 1 1 | 2 2 | 30 | | -0.346601 | | 1 1 | 3 2 | 31 | | 0.344495 | | 1 1 | 4 2 | 32 | | 0.243611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | 0.005530 | | 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.005468 | | 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | 0.009776 | | 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005194 | | 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | -0.007466 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.005990 | | 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006915 | | 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006513 | | 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | 0.007398 | | 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.010486 | | 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | 0.009387 | | 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009721 | | 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.007249 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006231 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.022962 | | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.010826 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.020203 | | 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | -0.012793 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.012545 | | 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.012560 | | 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | -0.012405 | | 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.006831 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.009161 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.008294 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.005956 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.005326 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.005210 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.008909 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008834 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | 0.005033 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.005818 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | -0.006148 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006534 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005659 | | 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.008799 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007432 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009412 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.014608 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018469 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.014741 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.017845 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.018351 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.022828 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009338 | | 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012213 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.015501 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.019012 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.013818 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.017089 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | -0.005447 | | 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | -0.006345 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005329 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007628 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.006177 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.007833 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.006901 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.009322 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005546 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.006127 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007779 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.006020 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.007481 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006110 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.008290 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005316 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006734 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.008497 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.010907 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007567 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009127 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.005014 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006593 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.005282 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.005312 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006766 | | 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005854 | | 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005007 | | 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.008799 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007432 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009412 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.014608 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018469 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.014741 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.017845 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.018351 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.022828 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009338 | | 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012213 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.015501 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.019012 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.013818 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.017089 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | -0.005447 | | 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | -0.006345 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005329 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007628 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.006177 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.007833 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.006901 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.009322 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005546 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.006127 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007779 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.006020 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.007481 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006110 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.008290 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005316 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006734 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.008497 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.010907 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007567 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009127 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.005014 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006593 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.005282 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.005312 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006766 | | 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005854 | | 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.005000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4771 % Double Excitation Contribution (+/-): 0.4607 % / 1.0622 % ||T1||/||T2|| : 8.0414 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 | | 0.279984 | | 1 1 | 2 2 | 30 | | 0.800690 | | 1 1 | 3 2 | 31 | | 0.358481 | | 1 1 | 4 2 | 32 | | -0.217800 | | 1 1 | 6 2 | 34 | | -0.269645 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.005401 | | 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | 0.009558 | | 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | -0.007804 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | -0.005983 | | 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | -0.006600 | | 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.006290 | | 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | 0.007350 | | 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009932 | | 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | 0.009459 | | 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008748 | | 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.006954 | | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.008180 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.009637 | | 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.007294 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.004941 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.022437 | | 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.010065 | | 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.005445 | | 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.019363 | | 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.015939 | | 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.013070 | | 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.011416 | | 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | -0.010845 | | 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | -0.006697 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.010623 | | 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008918 | | 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | -0.006260 | | 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | 0.005859 | | 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.005403 | | 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | -0.005359 | | 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.006028 | | 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | -0.005280 | | 1 1 1 1 | 12 6 2 2 | 40 34 | (-) 814 | -0.005442 | | 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.006307 | | 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008735 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005674 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006693 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.005918 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006052 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.007013 | | 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.008140 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005694 | | 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006663 | | 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.005864 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007663 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008724 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.014248 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.016453 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.015624 | | 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.018926 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.016111 | | 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.019550 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.010808 | | 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013566 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.012985 | | 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.016448 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.015203 | | 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.018152 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | -0.005408 | | 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | -0.006218 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006578 | | 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007816 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.007378 | | 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.008042 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.007985 | | 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.009503 | | 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005409 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006555 | | 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007876 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.006558 | | 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007819 | | 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.004940 | | 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005759 | | 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | 0.006143 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | -0.005541 | | 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | -0.006575 | | 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008735 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005674 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006693 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.005918 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006052 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.007013 | | 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.008140 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005694 | | 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006663 | | 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.005864 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007663 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008724 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.014248 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.016453 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.015624 | | 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.018926 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.016111 | | 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.019550 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.010808 | | 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013566 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.012985 | | 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.016448 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.015203 | | 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.018152 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | -0.005408 | | 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | -0.006218 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006578 | | 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007816 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.007378 | | 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.008042 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.007985 | | 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.009503 | | 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005409 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006555 | | 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007876 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.006558 | | 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007819 | | 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.004940 | | 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005759 | | 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | 0.006143 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | -0.005541 | | 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | -0.006575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.004936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7252 % Double Excitation Contribution (+/-): 0.4471 % / 0.8277 % ||T1||/||T2|| : 8.8001 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 | | 0.552006 | | 2 2 | 2 1 | 58 | | -0.372265 | | 3 3 | 1 1 | 72 | | 0.552087 | | 3 3 | 2 1 | 73 | | -0.372315 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.004779 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.005194 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006026 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007079 | | 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.005179 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.005624 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011678 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013239 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.007252 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.007817 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.005218 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.005438 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008435 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009428 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005879 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006259 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.005718 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.006875 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006018 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007317 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.005104 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.005582 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (+) 1640 | -0.004541 | | 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | 0.005317 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.004780 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.005195 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006027 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007080 | | 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.005180 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.005625 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011680 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013241 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.007253 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007818 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.005218 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.005439 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008437 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009429 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005880 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006260 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.005719 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006876 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006019 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.007318 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.005104 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.005582 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (+) 2600 | -0.004542 | | 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | 0.005318 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009764 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.013617 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.016539 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009384 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014785 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.014707 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.006386 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009298 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005632 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.010078 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009101 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.011071 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014038 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007821 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.011927 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.010904 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013193 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012894 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006628 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007488 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009508 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011180 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.009518 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.011313 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014039 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007823 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014292 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008717 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.005048 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011106 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007281 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007086 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007681 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.005756 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.006831 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.011928 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.010906 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.008718 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.005050 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.005604 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.013195 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012896 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011107 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007283 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006488 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006629 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007490 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009509 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011182 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007087 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007682 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.009519 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.011315 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.005757 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.006832 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009765 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.013619 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.016541 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009385 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014788 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.014709 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.006386 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009299 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005633 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.010079 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009102 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006077 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006778 | | 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004638 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006778 | | 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | 0.004638 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006078 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006779 | | 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | 0.004639 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006779 | | 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.004516 ******************************************************************************* -------------------------- 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 0.3222377574 8.7685354245 2 0.3431279983 9.3369877946 3 0.4049072463 11.0180866493 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.715492293480381 @@ 2 2 -106.694602052627189 @@ 2 3 -106.632822804581238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4667 % Double Excitation Contribution : 4.5333 % ||T1||/||T2|| : 4.5890 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 | | 0.814479 | | 1 2 | 2 1 | 32 | | -0.331065 | | 1 2 | 3 1 | 33 | | 0.328463 | | 1 2 | 4 1 | 34 | | 0.231218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.046999 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.044818 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.057743 | | 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.047133 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.042897 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.044788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution : 4.3783 % ||T1||/||T2|| : 4.6733 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 | | 0.827154 | | 2 1 | 2 2 | 17 | | -0.470047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.044299 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.043143 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.050358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6731 % Double Excitation Contribution : 4.3269 % ||T1||/||T2|| : 4.7023 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 | | 0.271930 | | 1 2 | 2 1 | 32 | | 0.815110 | | 1 2 | 3 1 | 33 | | 0.337958 | | 1 2 | 4 1 | 34 | | -0.218815 | | 1 2 | 6 1 | 36 | | -0.218987 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.042770 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.042341 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.048490 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.050936 | | 1 1 2 1 | 12 15 1 2 | 42 43 | 2730 | -0.042163 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.045494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041602 ******************************************************************************* -------------------------- 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 0.3180464623 8.6544844823 2 0.3409065627 9.2765394570 3 0.4021136654 10.9420694457 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.719683588613194 @@ 2 2 -106.696823488226912 @@ 2 3 -106.635616385497613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5627 % Double Excitation Contribution (+/-): 0.3525 % / 1.0848 % ||T1||/||T2|| : 8.2809 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 | | 0.809727 | | 1 2 | 2 1 | 32 | | -0.355089 | | 1 2 | 3 1 | 33 | | 0.328627 | | 1 2 | 4 1 | 34 | | 0.261456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4912 % Double Excitation Contribution (+/-): 0.4279 % / 1.0810 % ||T1||/||T2|| : 8.0794 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 | | 0.826155 | | 2 1 | 2 2 | 17 | | -0.491393 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.025119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5619 % Double Excitation Contribution (+/-): 0.3630 % / 1.0751 % ||T1||/||T2|| : 8.2788 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 | | 0.314970 | | 1 2 | 2 1 | 32 | | 0.799506 | | 1 2 | 3 1 | 33 | | 0.344209 | | 1 2 | 4 1 | 34 | | -0.240120 | | 1 2 | 6 1 | 36 | | -0.241870 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.024863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023984 ******************************************************************************* -------------------------- 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 0.3222377574 8.7685354245 2 0.3431279983 9.3369877946 3 0.4049072463 11.0180866493 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.715492293480381 @@ 3 2 -106.694602052627189 @@ 3 3 -106.632822804581238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4667 % Double Excitation Contribution : 4.5333 % ||T1||/||T2|| : 4.5890 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 | | 0.814479 | | 1 3 | 2 1 | 38 | | -0.331065 | | 1 3 | 3 1 | 39 | | 0.328463 | | 1 3 | 4 1 | 40 | | 0.231218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.044788 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.046999 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.044818 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.057743 | | 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.047133 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.042897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6217 % Double Excitation Contribution : 4.3783 % ||T1||/||T2|| : 4.6733 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 | | 0.827154 | | 3 1 | 2 2 | 17 | | -0.470047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.043143 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.044299 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.050358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195573 Printed all double excitations greater than 0.041849 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6731 % Double Excitation Contribution : 4.3269 % ||T1||/||T2|| : 4.7023 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 | | 0.271930 | | 1 3 | 2 1 | 38 | | 0.815110 | | 1 3 | 3 1 | 39 | | 0.337958 | | 1 3 | 4 1 | 40 | | -0.218815 | | 1 3 | 6 1 | 42 | | -0.218987 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.042770 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.042341 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.048490 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.050936 | | 1 1 3 1 | 25 23 1 2 | 61 51 | 3261 | -0.042163 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.045494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041602 ******************************************************************************* -------------------------- 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 0.3180464623 8.6544844823 2 0.3409065627 9.2765394570 3 0.4021136654 10.9420694457 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.719683588613194 @@ 3 2 -106.696823488226912 @@ 3 3 -106.635616385497613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5627 % Double Excitation Contribution (+/-): 0.3525 % / 1.0848 % ||T1||/||T2|| : 8.2809 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 | | 0.809727 | | 1 3 | 2 1 | 38 | | -0.355089 | | 1 3 | 3 1 | 39 | | 0.328627 | | 1 3 | 4 1 | 40 | | 0.261456 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.027098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4912 % Double Excitation Contribution (+/-): 0.4279 % / 1.0810 % ||T1||/||T2|| : 8.0794 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 | | 0.826155 | | 3 1 | 2 2 | 17 | | -0.491393 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.025119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024567 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5619 % Double Excitation Contribution (+/-): 0.3630 % / 1.0751 % ||T1||/||T2|| : 8.2788 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 | | 0.314970 | | 1 3 | 2 1 | 38 | | 0.799506 | | 1 3 | 3 1 | 39 | | 0.344209 | | 1 3 | 4 1 | 40 | | -0.240120 | | 1 3 | 6 1 | 42 | | -0.241870 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.024863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023984 ******************************************************************************* -------------------------- 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 0.3929232381 10.6919851982 2 0.3943880823 10.7318456343 3 0.4758292186 12.9479716847 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.644806812766618 @@ 4 2 -106.643341968648443 @@ 4 3 -106.561900832346808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5473 % Double Excitation Contribution : 4.4527 % ||T1||/||T2|| : 4.6323 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 | | 0.587159 | | 2 3 | 2 1 | 29 | | -0.331561 | | 3 2 | 1 1 | 13 | | 0.587142 | | 3 2 | 2 1 | 14 | | -0.331552 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012993 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012993 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014427 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014302 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014302 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014427 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.010554 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020180 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.031840 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.031376 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008956 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015423 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018082 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.023322 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010264 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.018741 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.016246 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.028411 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011930 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.020152 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014790 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.015614 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.011910 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011293 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027007 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027241 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.031049 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016656 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.024520 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.024456 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.014141 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011315 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011275 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017481 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.014818 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019650 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014997 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.012387 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009044 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010424 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013189 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.015254 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011114 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009044 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.010424 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013188 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015253 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011114 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017786 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032424 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.033149 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038814 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012008 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019908 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.010555 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.028412 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011930 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.020153 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.014791 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015614 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032425 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.033150 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038815 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020181 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031841 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031377 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.008957 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014141 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011316 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012009 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.019908 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.018083 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.023322 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010264 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018741 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016246 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011910 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011294 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015423 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027008 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027242 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.031051 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016657 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.024521 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024457 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017786 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011275 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017482 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.014819 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019650 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014998 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.008441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7516 % Double Excitation Contribution : 4.2484 % ||T1||/||T2|| : 4.7474 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 | | 0.589387 | | 2 3 | 2 1 | 29 | | -0.329351 | | 3 2 | 1 1 | 13 | | -0.589390 | | 3 2 | 2 1 | 14 | | 0.329353 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013050 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013050 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014509 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014509 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008298 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.008298 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014509 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.008298 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014509 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008298 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.010607 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.020155 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.031759 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.031372 | | 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008946 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.015246 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.016784 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.022185 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009986 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.018274 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.015915 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.028541 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011963 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.020231 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014847 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015681 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.011951 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011338 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026826 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.027185 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.031043 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016707 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.024645 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.024601 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.014083 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.011259 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.010808 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.016770 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.014475 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019203 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008306 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.014997 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.012434 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009007 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010446 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013198 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.015303 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011141 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009007 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010446 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.013198 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015303 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011141 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.015246 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.031025 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.032709 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.038418 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.016770 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.010607 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.028541 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011963 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.020231 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.014847 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015681 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031025 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.032709 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038418 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020154 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.031759 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.031371 | | 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.008946 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.014083 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011258 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.016770 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.016784 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022184 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009986 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018274 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.015915 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.011951 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011338 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015246 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026826 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027185 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.031043 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016707 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.024645 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.024601 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.015246 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010808 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016770 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.014475 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019203 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008306 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014997 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195705 Printed all double excitations greater than 0.008245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6062 % Double Excitation Contribution : 4.3938 % ||T1||/||T2|| : 4.6647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.347947 | | 2 3 | 2 1 | 29 | | 0.567420 | | 3 2 | 1 1 | 13 | | 0.347945 | | 3 2 | 2 1 | 14 | | 0.567415 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012546 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012546 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008415 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008540 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014031 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013783 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008540 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013783 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008416 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014031 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012770 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018354 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.019700 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.009031 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.030700 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.039159 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018393 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031659 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.029273 | | 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | -0.008452 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012919 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.013459 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.010310 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.018352 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012073 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.010506 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.009948 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013092 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.016720 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.016370 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010567 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013689 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.015540 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.009598 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.025904 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.011767 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.019553 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.012384 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.014558 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.011885 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011156 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029059 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.024652 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.032303 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014821 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024936 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.022547 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012599 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.012334 | | 3 1 2 1 | 13 5 1 2 | 25 33 | 5465 | 0.008965 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.009420 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.009420 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.010513 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017053 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.020270 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.021641 | | 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | -0.008688 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.009822 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012787 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.014520 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010967 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.011587 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.014208 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033602 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.018353 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012073 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.010506 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.009948 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017053 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.020271 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.021641 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012770 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018354 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.019700 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.009599 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.025904 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.011767 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.019553 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014208 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033602 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.030701 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.039160 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018393 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031659 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.029274 | | 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | -0.008452 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012920 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.013459 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.009031 | | 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | -0.008688 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.009822 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012787 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.014520 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.012384 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.014558 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011885 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.011587 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.010310 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013092 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.016720 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.016370 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010567 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013689 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.015541 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.010514 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010967 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011156 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029059 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.024653 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.032304 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014821 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024936 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.022547 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012599 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.012334 | | 2 2 3 2 | 13 7 1 1 | 40 63 | 6740 | 0.008965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195557 Printed all double excitations greater than 0.008385 ******************************************************************************* -------------------------- 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 0.3891081321 10.5881708805 2 0.3938617165 10.7175224945 3 0.4731128717 12.8740561277 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.648621918862148 @@ 4 2 -106.643868334370225 @@ 4 3 -106.564617179169758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6367 % Double Excitation Contribution (+/-): 0.3202 % / 1.0431 % ||T1||/||T2|| : 8.5059 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 | | 0.579738 | | 2 3 | 2 1 | 29 | | -0.353303 | | 3 2 | 1 1 | 13 | | 0.579738 | | 3 2 | 2 1 | 14 | | -0.353303 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006404 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006404 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007018 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007127 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007127 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007018 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.005244 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009921 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015690 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.015487 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.005925 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008962 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011764 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005428 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009914 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.008706 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012068 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014062 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.005292 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.005898 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008731 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009975 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005966 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007292 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006299 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007714 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.005304 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.005893 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.004719 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.005592 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007513 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012285 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010245 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013025 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011790 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014978 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006943 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008165 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009821 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012040 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010012 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012041 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006463 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007644 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005356 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006083 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007065 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007031 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006342 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009666 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006421 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007839 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.005435 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006588 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005141 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005325 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006499 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007525 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005488 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005141 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005325 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006499 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007525 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005488 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007413 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015147 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016019 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018882 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008762 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.005244 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012068 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014062 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005292 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.005898 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008731 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009975 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.005966 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007292 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006299 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007714 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015147 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016019 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018882 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009921 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015690 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015487 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006463 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007644 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005356 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006083 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008762 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.008962 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011764 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005428 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009914 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008706 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005304 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.005893 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.004719 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.005592 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005925 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012285 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013025 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014978 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008165 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012040 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012041 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007413 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007513 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007065 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007031 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009666 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007839 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006588 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010245 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011790 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006342 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006943 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009821 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006421 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010012 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.004670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5640 % Double Excitation Contribution (+/-): 0.3345 % / 1.1015 % ||T1||/||T2|| : 8.2848 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 | | 0.596107 | | 2 3 | 2 1 | 29 | | -0.336291 | | 3 2 | 1 1 | 13 | | -0.596107 | | 3 2 | 2 1 | 14 | | 0.336291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006610 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006610 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007253 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007253 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007253 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007253 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.005379 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010249 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016200 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.015971 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.006198 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009096 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011703 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005236 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009587 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008342 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012382 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.014438 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.005431 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006054 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008950 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010233 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006140 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007505 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006475 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007928 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005441 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006045 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.004832 | | 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.005734 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008071 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012769 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.010854 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013476 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012452 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015421 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007357 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008394 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010302 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012313 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.010454 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012329 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006048 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007196 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.005048 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005756 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006997 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.006764 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006473 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009365 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006488 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007379 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.005345 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006136 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.005290 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005483 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006692 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007739 | | 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005635 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005290 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005483 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006692 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007739 | | 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005635 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.008932 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016352 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.016770 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019666 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005921 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009848 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.005379 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012382 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014438 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005431 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006054 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008950 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010233 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.006140 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.007505 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006475 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007928 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016352 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016770 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019666 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010249 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016200 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.015971 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.006048 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007196 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005048 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005756 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005921 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009848 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009096 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011703 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005236 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009587 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008342 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005441 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006045 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.004832 | | 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.005734 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006198 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012769 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013476 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015421 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008394 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012313 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012329 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008932 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008071 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006997 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.006764 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009365 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007379 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006136 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010854 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012452 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006473 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007357 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010302 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006488 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010454 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.198559 Printed all double excitations greater than 0.004793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5730 % Double Excitation Contribution (+/-): 0.3537 % / 1.0732 % ||T1||/||T2|| : 8.3113 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 | | 0.379311 | | 2 3 | 2 1 | 29 | | 0.556367 | | 3 2 | 1 1 | 13 | | 0.379315 | | 3 2 | 2 1 | 14 | | 0.556371 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006132 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006132 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006692 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006882 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006882 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006692 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006935 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010093 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010686 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015049 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.018157 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009017 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015370 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.014357 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005690 | | 4 1 1 1 | 4 5 2 2 | 10 33 | (-) 5450 | -0.005287 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008594 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009897 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005690 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006562 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005642 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.005387 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012613 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008913 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.008003 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.009086 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009421 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009616 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005018 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005745 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006199 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007612 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007070 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008443 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.004810 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010944 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012780 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.004929 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.005732 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008445 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009607 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | -0.004858 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006091 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005744 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007154 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005168 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.005838 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007526 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010837 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010201 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012064 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009349 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014592 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006245 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007236 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009723 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.011998 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009074 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011024 | | 3 1 2 1 | 9 5 1 2 | 21 33 | (-) 5461 | -0.004803 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.005121 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.005121 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.004899 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010724 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.011015 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012343 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | 0.004822 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.005125 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006220 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007118 | | 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005364 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (+) 5258 | -0.004900 | | 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | 0.005696 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008571 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013715 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008594 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009897 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005690 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006562 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.005642 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.005387 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010724 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.011015 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012343 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006935 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010093 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010686 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.004810 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010944 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012780 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.004929 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005732 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008445 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009607 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008571 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013715 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.015049 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.018157 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009017 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015370 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.014357 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005690 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | 0.004822 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.005125 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006220 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007118 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | -0.004858 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006091 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.005744 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.007154 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005168 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005838 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (+) 6548 | -0.004900 | | 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | 0.005696 | | 3 2 2 2 | 1 8 1 1 | 13 64 | (-) 6755 | -0.005287 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008912 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.009086 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009616 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005745 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007612 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008443 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.004899 | | 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005364 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012613 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007526 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010837 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.012063 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014592 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007236 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.011998 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011024 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.008003 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010201 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009421 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009349 | | 2 2 3 2 | 9 7 1 1 | 36 63 | (-) 6736 | -0.004803 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005017 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006245 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006199 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009723 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007070 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.004778 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 : -107.0377300509136518 Iter. 1: Coupled cluster CC3 energy : -107.0456522498306384 Iter. 2: Coupled cluster CC3 energy : -107.0452219993005230 Iter. 3: Coupled cluster CC3 energy : -107.0453143157615443 Iter. 4: Coupled cluster CC3 energy : -107.0453565741640887 Iter. 5: Coupled cluster CC3 energy : -107.0453594725706807 Iter. 6: Coupled cluster CC3 energy : -107.0453557008758025 Iter. 7: Coupled cluster CC3 energy : -107.0453565109251883 Iter. 8: Coupled cluster CC3 energy : -107.0453568795131503 Iter. 9: Coupled cluster CC3 energy : -107.0453566881583072 Iter. 10: Coupled cluster CC3 energy : -107.0453567417214060 Iter. 11: Coupled cluster CC3 energy : -107.0453567412342579 CC3 energy converged to within 0.10D-07 is -107.045356741234 Final 2-norm of the CC vector function: 6.76210087D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0377300509 Total CC3 energy: -107.0453567412 +--------------------------------------------+ ! 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= 0.406824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2681655836 7.2971567269 2 0.3523647984 9.5883339102 3 0.3932382978 10.7005584079 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.777191157645163 @@ 1 2 -106.692991942874201 @@ 1 3 -106.652118443421259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9010 % Double Excitation Contribution : 8.0990 % ||T1||/||T2|| : 3.3686 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 | | 0.796904 | | 1 1 | 2 2 | 30 | | -0.312110 | | 1 1 | 3 2 | 31 | | 0.341010 | | 1 1 | 4 2 | 32 | | 0.221790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.075432 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063093 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067880 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063093 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191730 Printed all double excitations greater than 0.056918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2729 % Double Excitation Contribution : 7.7271 % ||T1||/||T2|| : 3.4556 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 | | 0.246747 | | 1 1 | 2 2 | 30 | | 0.805217 | | 1 1 | 3 2 | 31 | | 0.331082 | | 1 1 | 4 2 | 32 | | -0.218929 | | 1 1 | 6 2 | 34 | | -0.209932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.087224 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057840 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.059479 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.059627 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057840 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.059479 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.059627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.192118 Printed all double excitations greater than 0.055595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2363 % Double Excitation Contribution : 6.7637 % ||T1||/||T2|| : 3.7128 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 | | 0.578954 | | 2 2 | 2 1 | 58 | | -0.328966 | | 3 3 | 1 1 | 72 | | -0.578920 | | 3 3 | 2 1 | 73 | | 0.328969 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.059360 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053723 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.059355 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193118 Printed all double excitations greater than 0.052014 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= 0.393238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268178 7.297487 2 0.352370 9.588471 3 0.393233 10.700420 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.652123516428418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9390 % Double Excitation Contribution : 8.0610 % ||T1||/||T2|| : 3.3772 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 | | 0.797062 | | 1 1 | 2 2 | 30 | | -0.312247 | | 1 1 | 3 2 | 31 | | 0.341029 | | 1 1 | 4 2 | 32 | | 0.221843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.075174 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062812 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067688 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062812 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.191770 Printed all double excitations greater than 0.056784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3064 % Double Excitation Contribution : 7.6936 % ||T1||/||T2|| : 3.4638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.246882 | | 1 1 | 2 2 | 30 | | 0.805347 | | 1 1 | 3 2 | 31 | | 0.331168 | | 1 1 | 4 2 | 32 | | -0.218929 | | 1 1 | 6 2 | 34 | | -0.209941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.086957 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057597 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.059289 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.059465 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057597 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.059289 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.059465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2580 % Double Excitation Contribution : 6.7420 % ||T1||/||T2|| : 3.7192 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 | | 0.579046 | | 2 2 | 2 1 | 58 | | -0.328987 | | 3 3 | 1 1 | 72 | | -0.579013 | | 3 3 | 2 1 | 73 | | 0.328985 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.059204 | | 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053635 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.059201 | | 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.193140 Printed all double excitations greater than 0.051931 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= 0.352370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268217 7.298544 2 0.352393 9.589098 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.692963853361178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0487 % Double Excitation Contribution : 7.9513 % ||T1||/||T2|| : 3.4024 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 | | 0.797502 | | 1 1 | 2 2 | 30 | | -0.312615 | | 1 1 | 3 2 | 31 | | 0.341088 | | 1 1 | 4 2 | 32 | | 0.222059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.074413 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.061999 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067127 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.061999 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191884 Printed all double excitations greater than 0.056396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4030 % Double Excitation Contribution : 7.5970 % ||T1||/||T2|| : 3.4876 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 | | 0.247281 | | 1 1 | 2 2 | 30 | | 0.805707 | | 1 1 | 3 2 | 31 | | 0.331403 | | 1 1 | 4 2 | 32 | | -0.218932 | | 1 1 | 6 2 | 34 | | -0.210023 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.086187 | | 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056880 | | 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.058745 | | 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058981 | | 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056880 | | 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.058745 | | 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.192253 Printed all double excitations greater than 0.055125 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268291 7.300565 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.777065906168517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2538 % Double Excitation Contribution : 7.7462 % ||T1||/||T2|| : 3.4510 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 | | 0.798282 | | 1 1 | 2 2 | 30 | | -0.313073 | | 1 1 | 3 2 | 31 | | 0.341315 | | 1 1 | 4 2 | 32 | | 0.222685 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.072975 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060471 | | 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066057 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060471 | | 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055664 -------------------------- 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= 0.382207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2657987458 7.2327517938 2 0.3481960339 9.4748960599 3 0.3838760949 10.4457999069 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.779557995460294 @@ 1 2 -106.697160707296646 @@ 1 3 -106.661480646349148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9940 % Double Excitation Contribution (+/-): 0.9894 % / 2.0166 % ||T1||/||T2|| : 5.6804 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 | | 0.808581 | | 1 1 | 2 2 | 30 | | -0.336923 | | 1 1 | 3 2 | 31 | | 0.346464 | | 1 1 | 4 2 | 32 | | 0.238000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1382 % Double Excitation Contribution (+/-): 0.9714 % / 1.8905 % ||T1||/||T2|| : 5.8260 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 | | 0.266099 | | 1 1 | 2 2 | 30 | | 0.801751 | | 1 1 | 3 2 | 31 | | 0.351626 | | 1 1 | 4 2 | 32 | | -0.222981 | | 1 1 | 6 2 | 34 | | -0.262961 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.034473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8740 % Double Excitation Contribution (+/-): 0.8614 % / 1.2645 % ||T1||/||T2|| : 6.7851 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 | | 0.552398 | | 2 2 | 2 1 | 58 | | -0.368425 | | 3 3 | 1 1 | 72 | | 0.552443 | | 3 3 | 2 1 | 73 | | -0.368452 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006277 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006897 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007654 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007636 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.006454 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007766 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.010305 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007046 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.019428 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.020900 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.011214 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.011547 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007347 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.007344 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010844 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011799 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.007237 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007541 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006814 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007998 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007145 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008577 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006011 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006277 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006898 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007655 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007636 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.006454 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007766 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.010306 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007047 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.019429 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.020902 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.011215 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.011548 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007347 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.007345 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010845 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011800 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.007238 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007541 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006814 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007999 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007145 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008578 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006012 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014261 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018807 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021800 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010850 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016836 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015828 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008525 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011788 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006349 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.011331 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009631 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019891 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023506 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012550 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018394 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016315 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019367 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018298 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008137 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009062 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011377 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013198 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010433 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012383 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023507 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012552 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022124 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012456 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007262 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015153 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009875 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008177 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008946 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006055 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007333 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018395 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016317 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012457 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007263 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007192 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019368 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018300 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015153 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009877 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007753 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008138 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009063 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011378 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013199 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008178 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008947 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010434 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012384 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006055 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007333 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014262 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018809 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021802 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010851 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016838 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015830 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008526 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011789 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006350 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.011332 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009632 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006437 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007179 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007179 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006438 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007180 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.005832 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= 0.383876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265817 7.233251 2 0.348213 9.475367 3 0.383888 10.446128 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.661468602416747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9940 % Double Excitation Contribution (+/-): 0.9894 % / 2.0166 % ||T1||/||T2|| : 5.6804 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 | | 0.808578 | | 1 1 | 2 2 | 30 | | -0.336933 | | 1 1 | 3 2 | 31 | | 0.346460 | | 1 1 | 4 2 | 32 | | 0.238003 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1382 % Double Excitation Contribution (+/-): 0.9714 % / 1.8905 % ||T1||/||T2|| : 5.8260 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 | | 0.266111 | | 1 1 | 2 2 | 30 | | 0.801745 | | 1 1 | 3 2 | 31 | | 0.351632 | | 1 1 | 4 2 | 32 | | -0.222977 | | 1 1 | 6 2 | 34 | | -0.262960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.034473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8740 % Double Excitation Contribution (+/-): 0.8614 % / 1.2645 % ||T1||/||T2|| : 6.7851 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 | | 0.552398 | | 2 2 | 2 1 | 58 | | -0.368424 | | 3 3 | 1 1 | 72 | | 0.552442 | | 3 3 | 2 1 | 73 | | -0.368452 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006277 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006897 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.007654 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007636 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.006454 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.007765 | | 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.010305 | | 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007046 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.019428 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.020900 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | 0.011214 | | 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | -0.011547 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.007347 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.007344 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010844 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011799 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.007237 | | 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007541 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | -0.006814 | | 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | 0.007998 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007145 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008577 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006011 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006277 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006898 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.007655 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007636 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.006454 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.007766 | | 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.010306 | | 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007047 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.019429 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.020902 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.011215 | | 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.011548 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007347 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.007345 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010845 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011800 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.007238 | | 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007541 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006814 | | 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007999 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007145 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008578 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006012 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014261 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018807 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021800 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010850 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016836 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015828 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008525 | | 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011788 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006349 | | 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.011331 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009631 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.019891 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023506 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012550 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.018394 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.016315 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019367 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.018298 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008137 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009062 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011377 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013198 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010433 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012383 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023507 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012552 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022124 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012456 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007262 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015153 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009875 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008177 | | 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008946 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006055 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007333 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.018395 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.016317 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012457 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007263 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007192 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019368 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.018300 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015153 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009877 | | 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007753 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008138 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009063 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011378 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013199 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008178 | | 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008947 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010434 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012384 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006055 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007333 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014262 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018809 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021802 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010851 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016838 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015830 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008526 | | 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011789 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006350 | | 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.011332 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009632 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006437 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007179 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007179 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006438 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007180 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.005832 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= 0.348213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265807 7.232983 2 0.348191 9.474754 Converged root to diff. 0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.697165945006745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0317 % Double Excitation Contribution (+/-): 0.9746 % / 1.9937 % ||T1||/||T2|| : 5.7175 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 | | 0.808682 | | 1 1 | 2 2 | 30 | | -0.337206 | | 1 1 | 3 2 | 31 | | 0.346418 | | 1 1 | 4 2 | 32 | | 0.238084 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197009 Printed all double excitations greater than 0.034457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1721 % Double Excitation Contribution (+/-): 0.9577 % / 1.8702 % ||T1||/||T2|| : 5.8619 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 | | 0.266448 | | 1 1 | 2 2 | 30 | | 0.801795 | | 1 1 | 3 2 | 31 | | 0.351805 | | 1 1 | 4 2 | 32 | | -0.222912 | | 1 1 | 6 2 | 34 | | -0.262931 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.034211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197152 Printed all double excitations greater than 0.033632 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265834 7.233710 Converged root to diff. -0.000027 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.779522779847355 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1156 % Double Excitation Contribution (+/-): 0.9408 % / 1.9436 % ||T1||/||T2|| : 5.8025 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 | | 0.808926 | | 1 1 | 2 2 | 30 | | -0.337454 | | 1 1 | 3 2 | 31 | | 0.346516 | | 1 1 | 4 2 | 32 | | 0.238376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.035426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033967 ******************************************************************************* -------------------------- 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= 0.404907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3217500624 8.7552645668 2 0.3419379184 9.3046040735 3 0.4051967337 11.0259640021 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.723606678862055 @@ 2 2 -106.703418822836696 @@ 2 3 -106.640160007507674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5681 % Double Excitation Contribution : 7.4319 % ||T1||/||T2|| : 3.5292 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 | | 0.801406 | | 1 2 | 2 1 | 32 | | -0.324241 | | 1 2 | 3 1 | 33 | | 0.326706 | | 1 2 | 4 1 | 34 | | 0.228083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068255 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.061597 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075628 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.058789 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.060097 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3496 % Double Excitation Contribution : 7.6504 % ||T1||/||T2|| : 3.4744 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 | | 0.813155 | | 2 1 | 2 2 | 17 | | -0.462588 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063446 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.059807 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.065535 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061683 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.058798 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064441 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.077130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9904 % Double Excitation Contribution : 7.0096 % ||T1||/||T2|| : 3.6423 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 | | 0.264091 | | 1 2 | 2 1 | 32 | | 0.803830 | | 1 2 | 3 1 | 33 | | 0.332933 | | 1 2 | 4 1 | 34 | | -0.220007 | | 1 2 | 6 1 | 36 | | -0.215439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.066336 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061346 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.065690 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.066285 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.053597 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.055644 | | 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052951 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= 0.405197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321751 8.755278 2 0.341939 9.304621 3 0.405197 11.025982 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 -106.640159350972240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5681 % Double Excitation Contribution : 7.4319 % ||T1||/||T2|| : 3.5292 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 | | 0.801406 | | 1 2 | 2 1 | 32 | | -0.324241 | | 1 2 | 3 1 | 33 | | 0.326706 | | 1 2 | 4 1 | 34 | | 0.228083 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068255 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.061597 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075628 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.058789 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.060097 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3496 % Double Excitation Contribution : 7.6504 % ||T1||/||T2|| : 3.4744 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 | | 0.813155 | | 2 1 | 2 2 | 17 | | -0.462589 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063446 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.059807 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.065535 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061683 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.058798 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064441 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.077130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9904 % Double Excitation Contribution : 7.0096 % ||T1||/||T2|| : 3.6423 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 | | 0.264091 | | 1 2 | 2 1 | 32 | | 0.803830 | | 1 2 | 3 1 | 33 | | 0.332933 | | 1 2 | 4 1 | 34 | | -0.220007 | | 1 2 | 6 1 | 36 | | -0.215439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | -0.066336 | | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.061346 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.065690 | | 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.066285 | | 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.053597 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.055644 | | 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052951 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= 0.341939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321740 8.755001 2 0.341962 9.305261 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.703394688271231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6893 % Double Excitation Contribution : 7.3107 % ||T1||/||T2|| : 3.5607 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 | | 0.801971 | | 1 2 | 2 1 | 32 | | -0.324426 | | 1 2 | 3 1 | 33 | | 0.326878 | | 1 2 | 4 1 | 34 | | 0.228176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067406 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.060966 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075039 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.057834 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.059133 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4923 % Double Excitation Contribution : 7.5077 % ||T1||/||T2|| : 3.5099 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 | | 0.813909 | | 2 1 | 2 2 | 17 | | -0.462769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062340 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.058985 | | 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064765 | | 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060539 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.057960 | | 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063660 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.076045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054800 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321738 8.754923 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.723619240082243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7260 % Double Excitation Contribution : 7.2740 % ||T1||/||T2|| : 3.5704 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 | | 0.802124 | | 1 2 | 2 1 | 32 | | -0.324505 | | 1 2 | 3 1 | 33 | | 0.326932 | | 1 2 | 4 1 | 34 | | 0.228234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.067149 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.060770 | | 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074856 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.057545 | | 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.058842 | | 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192589 Printed all double excitations greater than 0.053941 ******************************************************************************* -------------------------- 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= 0.402114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3186597113 8.6711718370 2 0.3401416966 9.2557263916 3 0.4027253218 10.9587134615 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.726697029911506 @@ 2 2 -106.705215044650927 @@ 2 3 -106.642631419474867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5058 % Double Excitation Contribution (+/-): 0.6830 % / 1.8112 % ||T1||/||T2|| : 6.2525 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 | | 0.807040 | | 1 2 | 2 1 | 32 | | -0.348541 | | 1 2 | 3 1 | 33 | | 0.329931 | | 1 2 | 4 1 | 34 | | 0.256584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031714 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036153 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2062 % Double Excitation Contribution (+/-): 0.8639 % / 1.9299 % ||T1||/||T2|| : 5.8986 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 | | 0.822045 | | 2 1 | 2 2 | 17 | | -0.486581 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.038939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5151 % Double Excitation Contribution (+/-): 0.7061 % / 1.7788 % ||T1||/||T2|| : 6.2645 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 | | 0.304456 | | 1 2 | 2 1 | 32 | | 0.798760 | | 1 2 | 3 1 | 33 | | 0.340548 | | 1 2 | 4 1 | 34 | | -0.242509 | | 1 2 | 6 1 | 36 | | -0.239313 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | 0.032319 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031527 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= 0.402725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318665 8.671313 2 0.340148 9.255891 3 0.402730 10.958851 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.642626372022647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5058 % Double Excitation Contribution (+/-): 0.6830 % / 1.8112 % ||T1||/||T2|| : 6.2525 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 | | 0.807039 | | 1 2 | 2 1 | 32 | | -0.348544 | | 1 2 | 3 1 | 33 | | 0.329929 | | 1 2 | 4 1 | 34 | | 0.256584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031714 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036153 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2062 % Double Excitation Contribution (+/-): 0.8639 % / 1.9299 % ||T1||/||T2|| : 5.8986 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 | | 0.822046 | | 2 1 | 2 2 | 17 | | -0.486581 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.038939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5151 % Double Excitation Contribution (+/-): 0.7061 % / 1.7788 % ||T1||/||T2|| : 6.2645 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 | | 0.304460 | | 1 2 | 2 1 | 32 | | 0.798758 | | 1 2 | 3 1 | 33 | | 0.340550 | | 1 2 | 4 1 | 34 | | -0.242508 | | 1 2 | 6 1 | 36 | | -0.239312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | 0.032319 | | 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031527 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= 0.340148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318609 8.669786 2 0.340142 9.255724 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.705215116551528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5515 % Double Excitation Contribution (+/-): 0.6676 % / 1.7809 % ||T1||/||T2|| : 6.3120 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 | | 0.807282 | | 1 2 | 2 1 | 32 | | -0.348648 | | 1 2 | 3 1 | 33 | | 0.329953 | | 1 2 | 4 1 | 34 | | 0.256624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031297 | | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035854 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.031801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2637 % Double Excitation Contribution (+/-): 0.8437 % / 1.8926 % ||T1||/||T2|| : 5.9620 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 | | 0.822394 | | 2 1 | 2 2 | 17 | | -0.486629 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.038385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033084 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318595 8.669416 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.726761568336727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5665 % Double Excitation Contribution (+/-): 0.6627 % / 1.7708 % ||T1||/||T2|| : 6.3320 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 | | 0.807320 | | 1 2 | 2 1 | 32 | | -0.348713 | | 1 2 | 3 1 | 33 | | 0.329959 | | 1 2 | 4 1 | 34 | | 0.256685 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035752 | | 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.031690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031199 ******************************************************************************* -------------------------- 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= 0.404907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3217500624 8.7552645668 2 0.3419379184 9.3046040735 3 0.4051967337 11.0259640021 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.723606678862055 @@ 3 2 -106.703418822836696 @@ 3 3 -106.640160007507674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5681 % Double Excitation Contribution : 7.4319 % ||T1||/||T2|| : 3.5292 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 | | 0.801406 | | 1 3 | 2 1 | 38 | | -0.324241 | | 1 3 | 3 1 | 39 | | 0.326706 | | 1 3 | 4 1 | 40 | | 0.228083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.058789 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063526 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068255 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.061597 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075628 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.060097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3496 % Double Excitation Contribution : 7.6504 % ||T1||/||T2|| : 3.4744 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 | | 0.813155 | | 3 1 | 2 2 | 17 | | -0.462588 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061683 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.058798 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064441 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063446 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.059807 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.065535 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.077130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9904 % Double Excitation Contribution : 7.0096 % ||T1||/||T2|| : 3.6423 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 | | 0.264091 | | 1 3 | 2 1 | 38 | | 0.803830 | | 1 3 | 3 1 | 39 | | 0.332933 | | 1 3 | 4 1 | 40 | | -0.220007 | | 1 3 | 6 1 | 42 | | -0.215439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.066336 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.053597 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.055644 | | 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054794 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061346 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.065690 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.066285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052951 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= 0.405197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321751 8.755278 2 0.341939 9.304621 3 0.405197 11.025982 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 -106.640159350972255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5681 % Double Excitation Contribution : 7.4319 % ||T1||/||T2|| : 3.5292 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 | | 0.801406 | | 1 3 | 2 1 | 38 | | -0.324241 | | 1 3 | 3 1 | 39 | | 0.326706 | | 1 3 | 4 1 | 40 | | 0.228083 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.058789 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063526 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068255 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.061597 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075628 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.060097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3496 % Double Excitation Contribution : 7.6504 % ||T1||/||T2|| : 3.4744 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 | | 0.813155 | | 3 1 | 2 2 | 17 | | -0.462589 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061683 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.058798 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064441 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063446 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.059807 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.065535 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.077130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192197 Printed all double excitations greater than 0.055319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9904 % Double Excitation Contribution : 7.0096 % ||T1||/||T2|| : 3.6423 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 | | 0.264091 | | 1 3 | 2 1 | 38 | | 0.803830 | | 1 3 | 3 1 | 39 | | 0.332933 | | 1 3 | 4 1 | 40 | | -0.220007 | | 1 3 | 6 1 | 42 | | -0.215439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | -0.066336 | | 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.053597 | | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.055644 | | 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054794 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.061346 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.065690 | | 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.066285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052951 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= 0.341939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321740 8.755001 2 0.341962 9.305261 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.703394688271231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6893 % Double Excitation Contribution : 7.3107 % ||T1||/||T2|| : 3.5607 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 | | 0.801971 | | 1 3 | 2 1 | 38 | | -0.324426 | | 1 3 | 3 1 | 39 | | 0.326878 | | 1 3 | 4 1 | 40 | | 0.228176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.057834 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062868 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067406 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.060966 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075039 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.059133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192551 Printed all double excitations greater than 0.054077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4923 % Double Excitation Contribution : 7.5077 % ||T1||/||T2|| : 3.5099 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 | | 0.813909 | | 3 1 | 2 2 | 17 | | -0.462769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060539 | | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.057960 | | 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063660 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062340 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.058985 | | 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064765 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.076045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.192346 Printed all double excitations greater than 0.054800 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321738 8.754923 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.723619240082257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7260 % Double Excitation Contribution : 7.2740 % ||T1||/||T2|| : 3.5704 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 | | 0.802124 | | 1 3 | 2 1 | 38 | | -0.324505 | | 1 3 | 3 1 | 39 | | 0.326932 | | 1 3 | 4 1 | 40 | | 0.228234 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.057545 | | 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062666 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.067149 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.060770 | | 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074856 | | 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.058842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192589 Printed all double excitations greater than 0.053941 ******************************************************************************* -------------------------- 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= 0.402114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3186597113 8.6711718370 2 0.3401416966 9.2557263916 3 0.4027253218 10.9587134615 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.726697029911520 @@ 3 2 -106.705215044650927 @@ 3 3 -106.642631419474867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5058 % Double Excitation Contribution (+/-): 0.6830 % / 1.8112 % ||T1||/||T2|| : 6.2525 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 | | 0.807040 | | 1 3 | 2 1 | 38 | | -0.348541 | | 1 3 | 3 1 | 39 | | 0.329931 | | 1 3 | 4 1 | 40 | | 0.256584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032127 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031714 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2062 % Double Excitation Contribution (+/-): 0.8639 % / 1.9299 % ||T1||/||T2|| : 5.8986 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 | | 0.822045 | | 3 1 | 2 2 | 17 | | -0.486581 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.038939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5151 % Double Excitation Contribution (+/-): 0.7061 % / 1.7788 % ||T1||/||T2|| : 6.2645 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 | | 0.304456 | | 1 3 | 2 1 | 38 | | 0.798760 | | 1 3 | 3 1 | 39 | | 0.340548 | | 1 3 | 4 1 | 40 | | -0.242509 | | 1 3 | 6 1 | 42 | | -0.239313 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | 0.032319 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031527 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= 0.402725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318665 8.671313 2 0.340148 9.255891 3 0.402730 10.958851 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.642626372022661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5058 % Double Excitation Contribution (+/-): 0.6830 % / 1.8112 % ||T1||/||T2|| : 6.2525 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 | | 0.807039 | | 1 3 | 2 1 | 38 | | -0.348544 | | 1 3 | 3 1 | 39 | | 0.329929 | | 1 3 | 4 1 | 40 | | 0.256584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032127 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031714 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.197490 Printed all double excitations greater than 0.031586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2062 % Double Excitation Contribution (+/-): 0.8639 % / 1.9299 % ||T1||/||T2|| : 5.8986 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 | | 0.822046 | | 3 1 | 2 2 | 17 | | -0.486581 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.038939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5151 % Double Excitation Contribution (+/-): 0.7061 % / 1.7788 % ||T1||/||T2|| : 6.2645 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 | | 0.304460 | | 1 3 | 2 1 | 38 | | 0.798758 | | 1 3 | 3 1 | 39 | | 0.340550 | | 1 3 | 4 1 | 40 | | -0.242508 | | 1 3 | 6 1 | 42 | | -0.239312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | 0.032319 | | 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031527 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= 0.340148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318609 8.669786 2 0.340142 9.255724 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.705215116551528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5515 % Double Excitation Contribution (+/-): 0.6676 % / 1.7809 % ||T1||/||T2|| : 6.3120 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 | | 0.807282 | | 1 3 | 2 1 | 38 | | -0.348648 | | 1 3 | 3 1 | 39 | | 0.329953 | | 1 3 | 4 1 | 40 | | 0.256624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.031801 | | 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031297 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197536 Printed all double excitations greater than 0.031295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2637 % Double Excitation Contribution (+/-): 0.8437 % / 1.8926 % ||T1||/||T2|| : 5.9620 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 | | 0.822394 | | 3 1 | 2 2 | 17 | | -0.486629 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.038385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033084 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318595 8.669416 Converged root to diff. 0.000014 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.726761568336727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5665 % Double Excitation Contribution (+/-): 0.6627 % / 1.7708 % ||T1||/||T2|| : 6.3320 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 | | 0.807320 | | 1 3 | 2 1 | 38 | | -0.348713 | | 1 3 | 3 1 | 39 | | 0.329959 | | 1 3 | 4 1 | 40 | | 0.256685 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.031690 | | 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031199 ******************************************************************************* -------------------------- 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= 0.475829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3932572984 10.7010754415 2 0.3947821614 10.7425690730 3 0.4758581796 12.9487597541 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.652099442785328 @@ 4 2 -106.650574579839159 @@ 4 3 -106.569498561648913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8396 % Double Excitation Contribution : 7.1604 % ||T1||/||T2|| : 3.6008 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 | | 0.577669 | | 2 3 | 2 1 | 29 | | -0.328330 | | 3 2 | 1 1 | 13 | | 0.577669 | | 3 2 | 2 1 | 14 | | -0.328329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013560 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013560 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015066 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014930 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014930 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015066 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014703 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.020400 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022988 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035783 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033199 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024855 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023656 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029358 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011450 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021029 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017102 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.045641 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016201 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025175 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017093 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018143 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012673 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011263 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042475 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.040233 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043675 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019856 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028624 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026339 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021920 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013947 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015599 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024781 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020634 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026031 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017461 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013218 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011050 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012520 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014989 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016270 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011197 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011050 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012520 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014989 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016270 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011197 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026180 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046761 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045382 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050816 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015383 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026541 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014703 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020400 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045641 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016201 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025175 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017093 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018143 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046761 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045382 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050817 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022988 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035783 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033199 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021920 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013947 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015383 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026541 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023656 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029358 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011450 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021029 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017102 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012673 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011263 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024855 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042475 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040233 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043675 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019856 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028624 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026339 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026180 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015599 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024781 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020634 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026031 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017461 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.010704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0249 % Double Excitation Contribution : 6.9751 % ||T1||/||T2|| : 3.6519 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 | | 0.580190 | | 2 3 | 2 1 | 29 | | -0.325755 | | 3 2 | 1 1 | 13 | | -0.580190 | | 3 2 | 2 1 | 14 | | 0.325755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013630 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013630 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015157 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015157 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015157 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015157 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.014772 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.020488 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023002 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035767 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.033237 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024833 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022457 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028334 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011143 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020558 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.016756 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.045841 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016243 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.025272 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017163 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018218 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012712 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011302 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042530 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.040356 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043851 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019950 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.028796 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.026512 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.021693 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.013816 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.015204 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.024203 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.020350 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025665 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017439 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013258 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011035 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012559 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015018 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016331 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011227 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011035 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012559 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015018 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016331 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011227 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024833 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046004 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.045168 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050633 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.011730 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.024203 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014772 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020488 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045841 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016243 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025272 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017163 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018218 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046004 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045168 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050633 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023002 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035767 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033237 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021693 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013816 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011730 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024203 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022457 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028334 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011143 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020558 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016756 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012712 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011302 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024833 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042530 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040356 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043851 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019950 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028796 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026512 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024833 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015204 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024203 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020350 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025665 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017439 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.010564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8902 % Double Excitation Contribution : 7.1098 % ||T1||/||T2|| : 3.6146 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 | | 0.342117 | | 2 3 | 2 1 | 29 | | 0.557487 | | 3 2 | 1 1 | 13 | | 0.342119 | | 3 2 | 2 1 | 14 | | 0.557491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013043 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013043 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014604 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014313 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014313 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014603 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.013540 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014791 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020704 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020973 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015380 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.041177 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049705 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020650 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.035324 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.030735 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.014993 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015672 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011291 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.030243 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015242 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012386 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011631 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.023596 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025741 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024471 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012886 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.016033 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016871 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.013528 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.017788 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.040242 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.015552 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.024066 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.013989 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016737 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.012661 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.019492 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.042406 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.035527 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043537 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017352 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028853 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.024022 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015445 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014735 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016098 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027163 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028629 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029478 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.011629 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014376 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.015422 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011068 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.011690 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.022503 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.045538 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013539 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030242 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.015242 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012386 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011631 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027163 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028629 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029478 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014791 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020704 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020972 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.013528 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.017788 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.040242 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.015552 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.024066 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.022503 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.045538 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.041176 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049705 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020650 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.035324 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.030735 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.014993 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015672 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015380 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.011628 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014376 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.015422 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.013989 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016736 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012661 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.011690 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011291 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023595 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.025741 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024471 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012886 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.016033 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016871 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016098 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011068 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.019492 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.042405 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.035527 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043537 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017352 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028853 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.024022 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015445 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.010666 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= 0.475858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393257 10.701077 2 0.394782 10.742571 3 0.475858 12.948761 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.569498502922727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8396 % Double Excitation Contribution : 7.1604 % ||T1||/||T2|| : 3.6008 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 | | 0.577669 | | 2 3 | 2 1 | 29 | | -0.328330 | | 3 2 | 1 1 | 13 | | 0.577669 | | 3 2 | 2 1 | 14 | | -0.328329 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013560 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013560 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015066 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014930 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014930 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015066 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014703 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.020400 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022988 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035783 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033199 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024855 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023656 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029358 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011450 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021029 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017102 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.045641 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016201 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025175 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017093 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018143 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012673 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011263 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042475 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.040233 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043675 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019856 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028624 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026339 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021920 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013947 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015599 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024781 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020634 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026031 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017461 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013218 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011050 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012520 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014989 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016270 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011197 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011050 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012520 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014989 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016270 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011197 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026180 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046761 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045382 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050816 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015383 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026541 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014703 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020400 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045641 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016201 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025175 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017093 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018143 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046761 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045382 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050817 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022988 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035783 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033199 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021920 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013947 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015383 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026541 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023656 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029358 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011450 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.021029 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017102 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012673 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011263 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024855 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042475 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040233 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043675 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019856 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028624 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026339 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026180 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015599 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024781 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020634 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026031 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017461 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192707 Printed all double excitations greater than 0.010704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0249 % Double Excitation Contribution : 6.9751 % ||T1||/||T2|| : 3.6519 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 | | 0.580190 | | 2 3 | 2 1 | 29 | | -0.325755 | | 3 2 | 1 1 | 13 | | -0.580190 | | 3 2 | 2 1 | 14 | | 0.325755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013630 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013630 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015157 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015157 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015157 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015157 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.014772 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.020488 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023002 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035767 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.033237 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024833 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022457 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028334 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011143 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020558 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.016756 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.045841 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016243 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.025272 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017163 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018218 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012712 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011302 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.042530 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.040356 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043851 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019950 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.028796 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.026512 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.021693 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.013816 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.015204 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.024203 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.020350 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025665 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017439 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013258 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011035 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012559 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015018 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016331 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011227 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011035 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012559 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015018 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016331 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011227 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024833 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.046004 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.045168 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050633 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.011730 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.024203 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014772 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.020488 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.045841 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016243 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025272 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017163 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018218 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046004 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045168 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050633 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023002 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035767 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033237 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021693 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013816 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011730 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024203 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022457 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028334 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011143 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020558 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016756 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012712 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011302 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024833 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042530 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.040356 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043851 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019950 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028796 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026512 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024833 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015204 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024203 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020350 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025665 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017439 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.010564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8902 % Double Excitation Contribution : 7.1098 % ||T1||/||T2|| : 3.6146 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 | | 0.342117 | | 2 3 | 2 1 | 29 | | 0.557487 | | 3 2 | 1 1 | 13 | | 0.342119 | | 3 2 | 2 1 | 14 | | 0.557491 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013043 | | 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013043 | | 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014604 | | 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014313 | | 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014313 | | 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014603 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.013540 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014791 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020704 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020973 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015380 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.041177 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049705 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020650 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.035324 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.030735 | | 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.014993 | | 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015672 | | 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011291 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.030243 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.015242 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012386 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011631 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.023596 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.025741 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024471 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012886 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.016033 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016871 | | 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.013528 | | 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.017788 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.040242 | | 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.015552 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.024066 | | 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | -0.013989 | | 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016737 | | 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.012661 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.019492 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.042406 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.035527 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043537 | | 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017352 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028853 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.024022 | | 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015445 | | 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014735 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016098 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027163 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028629 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029478 | | 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | -0.011629 | | 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014376 | | 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.015422 | | 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011068 | | 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.011690 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.022503 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.045538 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013539 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.030242 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.015242 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.012386 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.011631 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027163 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028629 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029478 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014791 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020704 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020972 | | 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.013528 | | 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.017788 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.040242 | | 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.015552 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.024066 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.022503 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.045538 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.041176 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049705 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020650 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.035324 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.030735 | | 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.014993 | | 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015672 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.015380 | | 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | -0.011628 | | 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014376 | | 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.015422 | | 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | -0.013989 | | 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016736 | | 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.012661 | | 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.011690 | | 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011291 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023595 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.025741 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024471 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012886 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.016033 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016871 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016098 | | 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011068 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.019492 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.042405 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.035527 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043537 | | 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017352 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028853 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.024022 | | 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015445 | | 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.192759 Printed all double excitations greater than 0.010666 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= 0.394782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393233 10.700415 2 0.394748 10.741629 Converged root to diff. 0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.650609130489514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9842 % Double Excitation Contribution : 7.0158 % ||T1||/||T2|| : 3.6405 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 | | 0.578240 | | 2 3 | 2 1 | 29 | | -0.328442 | | 3 2 | 1 1 | 13 | | 0.578240 | | 3 2 | 2 1 | 14 | | -0.328442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013556 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013556 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015060 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014922 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014922 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015060 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014161 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.019747 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022902 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035674 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033185 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024318 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023404 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029119 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011410 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020962 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017089 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.044715 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016030 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025001 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017033 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018077 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012678 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011294 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041638 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.039587 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043102 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019755 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028506 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026324 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021522 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013859 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015407 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024445 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020364 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025776 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017387 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013207 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010979 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012447 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014945 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016266 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011218 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010979 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012447 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014945 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016266 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011218 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.025702 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046010 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044799 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050295 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015214 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026228 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014161 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019747 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044715 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016030 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025001 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017033 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018077 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046010 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044799 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050295 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022902 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035674 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033185 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021522 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013859 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015214 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026228 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023404 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029119 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011410 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020962 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017089 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012678 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011294 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024318 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041638 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.039587 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043102 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019755 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028506 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026324 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.025702 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015407 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024445 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020364 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025776 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017387 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.010595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1718 % Double Excitation Contribution : 6.8282 % ||T1||/||T2|| : 3.6939 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 | | 0.580775 | | 2 3 | 2 1 | 29 | | -0.325833 | | 3 2 | 1 1 | 13 | | -0.580775 | | 3 2 | 2 1 | 14 | | 0.325833 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013625 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013625 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.015152 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015152 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015152 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015152 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.014234 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.019837 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.022916 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035658 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.033224 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.024285 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.022196 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028084 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011104 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.020486 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.016740 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.044918 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.016077 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.025096 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017101 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018155 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012721 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.011335 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.041677 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.039704 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043264 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.019849 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.028673 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.026495 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.021303 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.013727 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.015002 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.023847 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.020074 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025398 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017362 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.013244 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010964 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012486 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014971 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016325 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011247 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.010964 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012486 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014971 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016325 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011247 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.024285 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.045224 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.044573 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050098 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.011455 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.023847 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014234 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019837 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044918 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016077 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025096 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017101 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018155 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.045224 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044573 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050098 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022916 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035658 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033224 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021303 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013727 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.011455 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.023847 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022196 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.028084 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011104 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020486 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.016740 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012721 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011335 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024285 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041677 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.039704 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043264 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019849 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028673 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026495 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.024285 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015002 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023847 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020074 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025398 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017362 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193051 Printed all double excitations greater than 0.010452 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393230 10.700342 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.652126407061004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9842 % Double Excitation Contribution : 7.0158 % ||T1||/||T2|| : 3.6405 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 | | 0.578240 | | 2 3 | 2 1 | 29 | | -0.328442 | | 3 2 | 1 1 | 13 | | 0.578240 | | 3 2 | 2 1 | 14 | | -0.328442 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013556 | | 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013556 | | 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015060 | | 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014922 | | 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014922 | | 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015060 | | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.014161 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.019747 | | 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022902 | | 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035674 | | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033185 | | 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.024318 | | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023404 | | 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029119 | | 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011410 | | 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020962 | | 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017089 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.044715 | | 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.016030 | | 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025001 | | 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.017033 | | 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018077 | | 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.012678 | | 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.011294 | | 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.041638 | | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.039587 | | 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043102 | | 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019755 | | 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028506 | | 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026324 | | 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.021522 | | 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013859 | | 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015407 | | 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024445 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.020364 | | 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025776 | | 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017387 | | 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013207 | | 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010979 | | 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012447 | | 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014945 | | 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016266 | | 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011218 | | 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010979 | | 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012447 | | 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014945 | | 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.016266 | | 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011218 | | 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.025702 | | 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046010 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044799 | | 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050295 | | 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015214 | | 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026228 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.014161 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019747 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044715 | | 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.016030 | | 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025001 | | 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017033 | | 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.018077 | | 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046010 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.044799 | | 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050295 | | 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022902 | | 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035674 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033185 | | 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.021522 | | 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013859 | | 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015214 | | 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026228 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.023404 | | 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029119 | | 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011410 | | 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020962 | | 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017089 | | 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.012678 | | 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.011294 | | 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.024318 | | 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.041638 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.039587 | | 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043102 | | 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019755 | | 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028506 | | 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026324 | | 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.025702 | | 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.015407 | | 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024445 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.020364 | | 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025776 | | 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017387 | | 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192857 Printed all double excitations greater than 0.010595 ******************************************************************************* -------------------------- 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= 0.473113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3900872196 10.6148132083 2 0.3943852497 10.7317685572 3 0.4734983806 12.8845463574 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.655269521620411 @@ 4 2 -106.650971491502787 @@ 4 3 -106.571858360630344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6574 % Double Excitation Contribution (+/-): 0.6034 % / 1.7392 % ||T1||/||T2|| : 6.4566 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 | | 0.577597 | | 2 3 | 2 1 | 29 | | -0.350779 | | 3 2 | 1 1 | 13 | | 0.577597 | | 3 2 | 2 1 | 14 | | -0.350779 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006767 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006767 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007424 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007532 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007532 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007424 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006970 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007335 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009547 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.010160 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011447 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017858 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016596 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010885 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012075 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015134 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011159 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009193 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020728 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022722 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007524 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008072 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011345 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012570 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007130 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008514 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007505 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009055 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006338 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013026 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020188 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016385 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019619 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017779 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021418 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008689 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009843 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011904 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014207 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011050 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013119 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010472 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011647 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006734 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007437 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011025 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006745 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010039 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009109 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013045 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007759 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009106 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007027 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006234 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006452 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007464 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008118 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006234 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006452 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007464 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008118 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012264 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022776 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022391 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025162 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006243 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012834 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006970 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007335 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009547 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010160 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020728 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022722 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007524 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008072 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011345 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012570 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007130 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008514 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007505 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009055 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022776 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022391 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025162 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011447 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017858 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016596 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010472 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011647 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006734 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007437 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006243 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012834 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012075 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015134 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011159 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009193 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006338 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010885 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020188 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019619 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021418 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009843 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014207 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013119 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012264 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013026 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011025 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010039 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013045 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009106 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007027 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016385 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006745 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017779 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009109 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011904 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007759 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.006122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5423 % Double Excitation Contribution (+/-): 0.6372 % / 1.8205 % ||T1||/||T2|| : 6.2999 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 | | 0.592570 | | 2 3 | 2 1 | 29 | | -0.335273 | | 3 2 | 1 1 | 13 | | -0.592570 | | 3 2 | 2 1 | 14 | | 0.335273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006969 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006969 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007652 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007652 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007652 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007177 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007549 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009838 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010468 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011809 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018401 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017081 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011281 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012078 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014945 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010845 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008855 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.021340 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.023397 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007742 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008293 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011645 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012907 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007341 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008762 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007716 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009303 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006495 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013897 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020864 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017276 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020249 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018710 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.022023 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009191 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010116 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012488 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014535 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011536 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013422 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009999 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011155 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006432 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007121 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010770 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006801 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009663 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009283 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012628 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007907 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008663 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006588 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006414 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006646 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007681 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008338 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006414 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006646 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007681 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008338 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013369 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023931 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023271 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.026072 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007747 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013406 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.007177 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007549 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009838 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010468 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021340 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023397 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007742 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008293 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011645 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012907 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007341 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008762 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007716 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009303 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023931 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023271 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.026072 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011809 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018401 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017081 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009999 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011155 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006432 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007121 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007747 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013406 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012078 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014945 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010845 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008855 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006495 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011281 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020864 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020249 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.022023 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010116 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014535 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013422 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013369 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013897 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010770 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009663 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012628 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008663 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006588 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017276 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006801 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018710 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009283 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009191 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012488 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007907 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5036 % Double Excitation Contribution (+/-): 0.7055 % / 1.7910 % ||T1||/||T2|| : 6.2496 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 | | 0.373113 | | 2 3 | 2 1 | 29 | | 0.554609 | | 3 2 | 1 1 | 13 | | 0.373114 | | 3 2 | 2 1 | 14 | | 0.554610 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006466 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006466 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007056 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007260 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007260 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007056 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006946 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007311 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008026 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011370 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011376 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007528 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020415 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023860 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010272 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.017416 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015305 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007143 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015108 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016394 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007439 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008312 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006665 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.022503 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014496 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012720 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014026 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014659 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014036 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007007 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007442 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008927 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007723 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009175 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006531 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.006785 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.008309 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008870 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.018100 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.019946 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006768 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007653 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010796 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011932 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006960 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006767 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008316 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.011596 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.017695 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.016124 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017532 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013527 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020348 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007750 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008574 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011693 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014050 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009961 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011909 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008345 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015697 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015576 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016472 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007077 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007654 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012188 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020634 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.006946 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007311 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015108 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016394 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007439 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008312 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006665 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015697 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015576 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016472 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008026 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011370 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011376 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006531 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.006785 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.008309 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008870 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.018100 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.019946 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006768 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007653 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010796 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011932 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012188 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020634 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020415 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023860 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010272 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.017416 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015305 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007143 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007528 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007077 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007654 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006960 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006767 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008316 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014496 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014026 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014036 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007007 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008927 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009175 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008345 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.022503 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.011596 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.017695 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017532 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020348 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008574 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014050 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011909 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012720 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.016124 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014659 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013527 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007750 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007442 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011693 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007723 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.006320 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= 0.473498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390090 10.614897 2 0.394388 10.731853 3 0.473502 12.884633 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.571855182296915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6574 % Double Excitation Contribution (+/-): 0.6034 % / 1.7392 % ||T1||/||T2|| : 6.4567 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 | | 0.577595 | | 2 3 | 2 1 | 29 | | -0.350782 | | 3 2 | 1 1 | 13 | | 0.577595 | | 3 2 | 2 1 | 14 | | -0.350782 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006767 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006767 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007424 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007532 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007532 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007424 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006970 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007335 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009547 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.010160 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011447 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017858 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016596 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010885 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012075 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015134 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011159 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009193 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020728 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022722 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007524 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008072 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011345 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012570 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007130 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008514 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007505 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009055 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006338 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013026 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020188 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016385 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019619 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017779 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021418 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008689 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009843 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011904 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014207 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011050 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013119 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010473 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011647 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006734 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007437 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011026 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006745 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010039 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009109 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013045 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007759 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009106 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007027 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006234 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006452 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007464 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008118 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006234 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006452 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007464 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008118 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012264 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022775 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022390 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025162 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006243 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012835 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006970 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007335 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009547 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010160 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020728 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022722 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007524 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008072 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011345 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012570 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007130 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008514 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007505 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009055 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022775 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022390 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025162 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011447 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017858 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016596 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010473 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011647 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006734 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007437 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006243 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012835 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012075 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015134 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011159 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009193 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006338 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010885 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020188 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019619 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021418 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009843 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014207 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013119 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012264 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013026 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011026 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010039 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013045 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009106 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007027 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016385 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006745 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017779 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009109 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008689 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011904 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007759 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197644 Printed all double excitations greater than 0.006122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5423 % Double Excitation Contribution (+/-): 0.6372 % / 1.8205 % ||T1||/||T2|| : 6.2999 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 | | 0.592570 | | 2 3 | 2 1 | 29 | | -0.335273 | | 3 2 | 1 1 | 13 | | -0.592570 | | 3 2 | 2 1 | 14 | | 0.335273 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006969 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006969 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007652 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007652 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007652 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007177 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007549 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009838 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010468 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011809 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018401 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017081 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011281 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012078 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014945 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010845 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008855 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.021340 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.023397 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007742 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008293 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011645 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012907 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007341 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008762 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007716 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009303 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006495 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013897 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020864 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017276 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.020249 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018710 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.022023 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009191 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010116 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012488 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014535 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011536 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013422 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009999 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011155 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006432 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007121 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010770 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006801 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009663 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009283 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012628 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007907 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008663 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006588 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006414 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006646 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007681 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008338 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006414 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006646 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007681 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008338 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013369 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023931 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023271 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.026072 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007747 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013406 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.007177 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007549 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009838 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010468 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.021340 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.023397 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007742 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008293 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011645 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012907 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007341 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008762 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007716 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009303 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023931 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023271 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.026072 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011809 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018401 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017081 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009999 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011155 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006432 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007121 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007747 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013406 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012078 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014945 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010845 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008855 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006495 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011281 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020864 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020249 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.022023 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010116 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014535 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013422 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013369 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013897 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010770 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009663 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012628 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008663 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006588 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017276 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006801 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018710 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009283 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009191 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012488 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007907 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5035 % Double Excitation Contribution (+/-): 0.7055 % / 1.7910 % ||T1||/||T2|| : 6.2495 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 | | 0.373117 | | 2 3 | 2 1 | 29 | | 0.554607 | | 3 2 | 1 1 | 13 | | 0.373118 | | 3 2 | 2 1 | 14 | | 0.554608 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006466 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006466 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007056 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007260 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007260 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007056 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.006946 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.007311 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008026 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011370 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011376 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007528 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.020415 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023860 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010272 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.017416 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015305 | | 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007143 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015109 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016394 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007439 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008312 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006665 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.022503 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014496 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012720 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014026 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014659 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014036 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007008 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007442 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008927 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007723 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009176 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006531 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.006785 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.008309 | | 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008870 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.018100 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.019946 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006768 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007653 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010796 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011932 | | 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | 0.006960 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006767 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008316 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.011596 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.017695 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.016124 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017532 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013527 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020348 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007750 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008574 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011693 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014050 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009961 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011909 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008345 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015697 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015576 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016473 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007077 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.007654 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012188 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.020633 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.006946 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007311 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015109 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016394 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007439 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008312 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.006665 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015697 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015576 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016472 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008026 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011370 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011376 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006531 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.006785 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.008309 | | 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008870 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.018100 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.019946 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006768 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007653 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010796 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011931 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012188 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.020633 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.020415 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023860 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010272 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.017416 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015305 | | 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007143 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007528 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007077 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.007654 | | 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | 0.006960 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006767 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008316 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014496 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014026 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014036 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007008 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008927 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009176 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008345 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.022503 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.011596 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.017695 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017532 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020348 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008574 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014050 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011909 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012720 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.016124 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014659 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013527 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007750 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007442 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011693 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007723 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.197488 Printed all double excitations greater than 0.006320 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= 0.394388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390027 10.613161 2 0.394348 10.730754 Converged root to diff. 0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.651008783493808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7110 % Double Excitation Contribution (+/-): 0.5869 % / 1.7021 % ||T1||/||T2|| : 6.5335 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 | | 0.577831 | | 2 3 | 2 1 | 29 | | -0.350795 | | 3 2 | 1 1 | 13 | | 0.577831 | | 3 2 | 2 1 | 14 | | -0.350795 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006761 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006761 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007415 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007525 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007525 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007415 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006681 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007074 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009201 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009844 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011401 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017796 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016581 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010582 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011936 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015000 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006063 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011123 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009185 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020255 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022272 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007439 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007990 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011252 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012481 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007097 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008480 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007472 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009020 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006339 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012715 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019760 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016071 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019299 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017497 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021129 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008631 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009791 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011839 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014142 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011036 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013106 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010263 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011448 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006687 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007393 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010827 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006629 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009898 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008991 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012908 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007718 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009067 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007020 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006198 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006425 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007440 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008112 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006198 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006425 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007440 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008112 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011992 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022384 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022095 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024895 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006101 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012644 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006681 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007074 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009201 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009844 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020255 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022272 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007439 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007990 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011252 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012481 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007097 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008480 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007472 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009020 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022384 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022095 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024895 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011401 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017796 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016581 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010263 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011448 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006687 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007393 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006101 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012644 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011936 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015000 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006063 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011123 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009185 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006339 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010582 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019760 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019299 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021129 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009791 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014142 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013106 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011992 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012715 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010827 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009898 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012908 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009067 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007020 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016071 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006629 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017497 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008991 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008631 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011839 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007718 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.006052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5984 % Double Excitation Contribution (+/-): 0.6196 % / 1.7820 % ||T1||/||T2|| : 6.3749 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 | | 0.592847 | | 2 3 | 2 1 | 29 | | -0.335221 | | 3 2 | 1 1 | 13 | | -0.592847 | | 3 2 | 2 1 | 14 | | 0.335221 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006963 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006963 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007644 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007644 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007644 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007644 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.006883 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.007279 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.009483 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010141 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011760 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018338 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017065 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010974 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011943 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014814 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010805 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008843 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.020852 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.022929 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007652 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008210 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011548 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012814 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007305 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008726 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007682 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009267 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006497 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013569 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020426 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.016951 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.019920 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018414 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021725 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009130 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010061 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012417 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014468 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011520 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013407 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009793 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010956 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006384 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007074 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010585 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006683 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009527 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009165 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012497 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007864 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008622 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006580 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006375 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006616 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007654 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008331 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006375 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006616 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007654 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008331 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013126 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023542 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022965 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025795 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007652 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013237 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006883 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007279 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009483 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010141 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020852 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022929 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007652 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008210 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011548 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012814 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007305 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008726 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007682 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009267 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023542 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022965 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025795 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011760 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.018338 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017065 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009793 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010956 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006384 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007074 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007652 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013237 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011943 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014814 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010805 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008843 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006497 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010974 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020426 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019920 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021725 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010061 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014468 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013407 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013126 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013569 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010585 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009527 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012497 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008622 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006580 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016951 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006683 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018414 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009165 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009130 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012417 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007864 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197584 Printed all double excitations greater than 0.006199 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.390027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390035 10.613399 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.655321509345924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7140 % Double Excitation Contribution (+/-): 0.5860 % / 1.7000 % ||T1||/||T2|| : 6.5379 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 | | 0.577829 | | 2 3 | 2 1 | 29 | | -0.350813 | | 3 2 | 1 1 | 13 | | 0.577829 | | 3 2 | 2 1 | 14 | | -0.350813 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006760 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006760 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007415 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007524 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007524 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007415 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.006670 | | 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.007063 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.009189 | | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009831 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011397 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017792 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016577 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010568 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011931 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014994 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.006062 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011121 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009182 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020233 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022248 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007431 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007980 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011245 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012474 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007095 | | 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008478 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007469 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009016 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006335 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012700 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019738 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016054 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019279 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017483 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021115 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008626 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009786 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011836 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014140 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011033 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013102 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010255 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.011440 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006683 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007388 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010818 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006623 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.009892 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008983 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012900 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007714 | | 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.009065 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007018 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006194 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006421 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007436 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.008109 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006194 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006421 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007436 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008109 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011976 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022363 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022077 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024879 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006094 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012635 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.006670 | | 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.007063 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.009189 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009831 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.020233 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.022248 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007431 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007980 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011245 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012474 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | -0.007095 | | 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | 0.008478 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007469 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009016 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022363 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022077 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024879 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011397 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017792 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016577 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010255 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.011440 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006683 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007388 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006094 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012635 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011931 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014994 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.006062 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.011121 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009182 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006335 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010568 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019738 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.019279 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021115 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009786 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014140 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013102 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011976 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012700 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010818 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009892 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012900 | | 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.009065 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007018 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016054 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006623 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017483 | | 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008983 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008626 | | 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011836 | | 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007714 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.197701 Printed all double excitations greater than 0.006048 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.7701643714 Total MP2 energy: -107.0387581961 Total CC2 energy: -107.0418854139 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2352681 | 6.40197 | 51635.383 | 92.93 | | ^1A1 | 2 | 0.3161869 | 8.60388 | 69395.002 | 92.88 | | ^1A1 | 3 | 0.3643316 | 9.91397 | 79961.546 | 92.46 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2342603 | 6.37455 | 51414.198 | 97.32 | | ^3A1 | 2 | 0.3133941 | 8.52789 | 68782.056 | 97.24 | | ^3A1 | 3 | 0.3598770 | 9.79275 | 78983.878 | 97.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2964288 | 8.06624 | 65058.611 | 93.33 | | ^1B1 | 2 | 0.3076394 | 8.37129 | 67519.037 | 92.86 | | ^1B1 | 3 | 0.3768998 | 10.25597 | 82719.949 | 93.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2947347 | 8.02014 | 64686.782 | 97.69 | | ^3B1 | 2 | 0.3065411 | 8.34141 | 67277.989 | 97.25 | | ^3B1 | 3 | 0.3749371 | 10.20256 | 82289.172 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2964288 | 8.06624 | 65058.611 | 93.33 | | ^1B2 | 2 | 0.3076394 | 8.37129 | 67519.037 | 92.86 | | ^1B2 | 3 | 0.3768998 | 10.25597 | 82719.949 | 93.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2947347 | 8.02014 | 64686.782 | 97.69 | | ^3B2 | 2 | 0.3065411 | 8.34141 | 67277.989 | 97.25 | | ^3B2 | 3 | 0.3749371 | 10.20256 | 82289.172 | 97.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3669612 | 9.98552 | 80538.670 | 93.32 | | ^1A2 | 2 | 0.3682229 | 10.01986 | 80815.592 | 93.50 | | ^1A2 | 3 | 0.4471485 | 12.16753 | 98137.742 | 93.25 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3648456 | 9.92795 | 80074.351 | 97.67 | | ^3A2 | 2 | 0.3679336 | 10.01198 | 80752.099 | 97.56 | | ^3A2 | 3 | 0.4450111 | 12.10937 | 97668.654 | 97.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.8066172954 2 ^1A1 -106.7256985153 3 ^1A1 -106.6775538001 1 ^3A1 -106.8076250873 2 ^3A1 -106.7284913065 3 ^3A1 -106.6820083843 1 ^1B1 -106.7454565704 2 ^1B1 -106.7342460415 3 ^1B1 -106.6649855926 1 ^3B1 -106.7471507475 2 ^3B1 -106.7353443379 3 ^3B1 -106.6669483544 1 ^1B2 -106.7454565704 2 ^1B2 -106.7342460415 3 ^1B2 -106.6649855926 1 ^3B2 -106.7471507475 2 ^3B2 -106.7353443379 3 ^3B2 -106.6669483544 1 ^1A2 -106.6749242271 2 ^1A2 -106.6736624795 3 ^1A2 -106.5947369544 1 ^3A2 -106.6770398212 2 ^3A2 -106.6739517751 3 ^3A2 -106.5968742779 Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0418854139 Total CCSD energy: -107.0377300509 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2704803 | 7.36014 | 59363.562 | 95.54 | | ^1A1 | 2 | 0.3538900 | 9.62984 | 77669.881 | 95.62 | | ^1A1 | 3 | 0.4068241 | 11.07025 | 89287.573 | 95.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2670912 | 7.26792 | 58619.751 | 98.44 | | ^3A1 | 2 | 0.3487397 | 9.48969 | 76539.524 | 98.48 | | ^3A1 | 3 | 0.3822068 | 10.40038 | 83884.688 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3222378 | 8.76854 | 70723.012 | 95.47 | | ^1B1 | 2 | 0.3431280 | 9.33699 | 75307.890 | 95.62 | | ^1B1 | 3 | 0.4049072 | 11.01809 | 88866.868 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3180465 | 8.65448 | 69803.129 | 98.56 | | ^3B1 | 2 | 0.3409066 | 9.27654 | 74820.341 | 98.49 | | ^3B1 | 3 | 0.4021137 | 10.94207 | 88253.748 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3222378 | 8.76854 | 70723.012 | 95.47 | | ^1B2 | 2 | 0.3431280 | 9.33699 | 75307.890 | 95.62 | | ^1B2 | 3 | 0.4049072 | 11.01809 | 88866.868 | 95.67 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3180465 | 8.65448 | 69803.129 | 98.56 | | ^3B2 | 2 | 0.3409066 | 9.27654 | 74820.341 | 98.49 | | ^3B2 | 3 | 0.4021137 | 10.94207 | 88253.748 | 98.56 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3929232 | 10.69199 | 86236.682 | 95.55 | | ^1A2 | 2 | 0.3943881 | 10.73185 | 86558.178 | 95.75 | | ^1A2 | 3 | 0.4758292 | 12.94797 | 104432.441 | 95.61 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3891081 | 10.58817 | 85399.363 | 98.64 | | ^3A2 | 2 | 0.3938617 | 10.71752 | 86442.654 | 98.56 | | ^3A2 | 3 | 0.4731129 | 12.87406 | 103836.272 | 98.57 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7672497560 2 ^1A1 -106.6838400294 3 ^1A1 -106.6309059285 1 ^3A1 -106.7706388086 2 ^3A1 -106.6889903140 3 ^3A1 -106.6555232863 1 ^1B1 -106.7154922935 2 ^1B1 -106.6946020526 3 ^1B1 -106.6328228046 1 ^3B1 -106.7196835886 2 ^3B1 -106.6968234882 3 ^3B1 -106.6356163855 1 ^1B2 -106.7154922935 2 ^1B2 -106.6946020526 3 ^1B2 -106.6328228046 1 ^3B2 -106.7196835886 2 ^3B2 -106.6968234882 3 ^3B2 -106.6356163855 1 ^1A2 -106.6448068128 2 ^1A2 -106.6433419686 3 ^1A2 -106.5619008323 1 ^3A2 -106.6486219189 2 ^3A2 -106.6438683344 3 ^3A2 -106.5646171792 Total SCF energy: -106.7701643714 Total RSTAR energy: -107.0377300509 Total CC3 energy: -107.0453567412 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2682908 | 7.30056 | 58883.032 | 92.25 | | ^1A1 | 2 | 0.3523929 | 9.58910 | 77341.298 | 92.40 | | ^1A1 | 3 | 0.3932332 | 10.70042 | 86304.716 | 93.26 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2658340 | 7.23371 | 58343.810 | 97.12 | | ^3A1 | 2 | 0.3481908 | 9.47475 | 76419.046 | 97.17 | | ^3A1 | 3 | 0.3838881 | 10.44613 | 84253.707 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3217375 | 8.75492 | 70613.219 | 92.73 | | ^1B1 | 2 | 0.3419621 | 9.30526 | 75051.995 | 92.49 | | ^1B1 | 3 | 0.4051974 | 11.02598 | 88930.547 | 92.99 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3185952 | 8.66942 | 69923.557 | 97.57 | | ^3B1 | 2 | 0.3401416 | 9.25572 | 74652.457 | 97.26 | | ^3B1 | 3 | 0.4027304 | 10.95885 | 88389.099 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3217375 | 8.75492 | 70613.219 | 92.73 | | ^1B2 | 2 | 0.3419621 | 9.30526 | 75051.995 | 92.49 | | ^1B2 | 3 | 0.4051974 | 11.02598 | 88930.547 | 92.99 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3185952 | 8.66942 | 69923.557 | 97.57 | | ^3B2 | 2 | 0.3401416 | 9.25572 | 74652.457 | 97.26 | | ^3B2 | 3 | 0.4027304 | 10.95885 | 88389.099 | 97.52 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3932303 | 10.70034 | 86304.082 | 92.98 | | ^1A2 | 2 | 0.3947476 | 10.74163 | 86637.086 | 93.17 | | ^1A2 | 3 | 0.4758582 | 12.94876 | 104438.810 | 92.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3900352 | 10.61340 | 85602.838 | 97.71 | | ^3A2 | 2 | 0.3943480 | 10.73075 | 86549.372 | 97.60 | | ^3A2 | 3 | 0.4735016 | 12.88463 | 103921.579 | 97.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.7770659062 2 ^1A1 -106.6929638534 3 ^1A1 -106.6521235164 1 ^3A1 -106.7795227798 2 ^3A1 -106.6971659450 3 ^3A1 -106.6614686024 1 ^1B1 -106.7236192401 2 ^1B1 -106.7033946883 3 ^1B1 -106.6401593510 1 ^3B1 -106.7267615683 2 ^3B1 -106.7052151166 3 ^3B1 -106.6426263720 1 ^1B2 -106.7236192401 2 ^1B2 -106.7033946883 3 ^1B2 -106.6401593510 1 ^3B2 -106.7267615683 2 ^3B2 -106.7052151166 3 ^3B2 -106.6426263720 1 ^1A2 -106.6521264071 2 ^1A2 -106.6506091305 3 ^1A2 -106.5694985029 1 ^3A2 -106.6553215093 2 ^3A2 -106.6510087835 3 ^3A2 -106.5718551823 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6336.964 776.408 Date and time (Linux) : Wed Oct 9 17:25:16 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 45 minutes 39 seconds Total wall time used in DALTON: 12 minutes 57 seconds Date and time (Linux) : Wed Oct 9 17:25:16 2019 Host name : nazare077.cluster