************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 16:50:18 2019 Host name : nazare072.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 0.78212099 Isotope 1 3 : 0.00000000 0.00000000 -2.11787901 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 -2.1178790115 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885 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 : 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.066777 0.000000 1.000000 0.000000 IC 12.066777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41881.85 MHz ( 1.397028 cm-1) @ Nuclear repulsion energy : 9.310344827586 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 0.68545186 1.74224474 5.81150290 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 1.06 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.19 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 -26.383119 -2.502174 -1.596850 -0.718359 -0.181687 -0.107011 Huckel EWMO eigenvalues for symmetry : 2 -0.736365 -0.123635 Huckel EWMO eigenvalues for symmetry : 3 -0.736365 -0.123635 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:50:18 2019 Host name : nazare072.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -106.875235818 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974930 @ MULPOP Li 0.87; F -0.87; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.956146446 8.98D-01 -8.09D-02 4 1 1 0 Virial theorem: -V/T = 2.014754 @ MULPOP Li 0.49; F -0.49; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.980116165 8.85D-02 -2.40D-02 4 1 1 0 Virial theorem: -V/T = 2.001011 @ MULPOP Li 0.53; F -0.53; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.980996840 2.28D-02 -8.81D-04 4 1 1 0 Virial theorem: -V/T = 1.999941 @ MULPOP Li 0.53; F -0.53; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.981072830 4.03D-03 -7.60D-05 4 1 1 0 Virial theorem: -V/T = 2.000115 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 6 -106.981077518 7.37D-04 -4.69D-06 4 1 1 0 Virial theorem: -V/T = 2.000132 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 7 -106.981077673 1.44D-04 -1.55D-07 4 1 1 0 Virial theorem: -V/T = 2.000132 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 8 -106.981077677 3.60D-05 -3.83D-09 4 1 1 0 Virial theorem: -V/T = 2.000133 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 9 -106.981077677 4.81D-06 -1.78D-10 4 1 1 0 Virial theorem: -V/T = 2.000133 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 10 -106.981077677 1.04D-06 -3.45D-12 4 1 1 0 Virial theorem: -V/T = 2.000133 @ MULPOP Li 0.53; F -0.53; ----------------------------------------------------------------------------- @ 11 -106.981077677 3.18D-07 -1.14D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.981077677105 3.18D-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 -26.11328698 -2.42943162 -1.38071918 -0.50194326 -0.00336895 0.06259347 0.10529486 0.18586589 0.22921064 0.31329034 0.37763123 0.53897962 0.72403063 0.75833249 0.77254078 0.93340868 1.10007062 1.30477322 1.41562323 2.10007377 2.52204389 3.09069715 4.01723830 4.48585752 2 B1 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502 0.72076158 0.75632940 0.92744915 0.95619781 1.25644070 2.75316371 4.32896062 7.55032873 7.55545060 9.17820226 9.41737963 3 B2 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502 0.72076158 0.75632940 0.92744915 0.95619781 1.25644070 2.75316371 4.32896062 7.55032873 7.55545060 9.17820226 9.41737963 4 A2 0.22921064 0.72403063 0.77254078 2.52204389 7.55609973 9.09427821 E(LUMO) : -0.00336895 au (symmetry 1) - E(HOMO) : -0.47708192 au (symmetry 3) ------------------------------------------ gap : 0.47371297 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.561 0.080 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.981077677105 @ Nuclear repulsion: 9.310344827586 @ Electronic energy: -116.291422504691 @ Final gradient norm: 0.000000317825 Date and time (Linux) : Wed Oct 9 16:50:18 2019 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0001 0.9950 0.0462 0.0182 -0.0286 0.0020 0.0613 2 Li :s 0.0007 -0.0051 -0.1758 -0.5249 0.2904 -0.2871 0.8815 3 Li :s 0.0019 -0.0186 0.0174 0.0785 -0.4432 0.1066 1.2184 4 Li :s -0.0003 0.0014 0.0868 0.2824 1.0548 -0.3279 -2.8645 5 Li :pz 0.0050 -0.1457 -0.2239 -0.7134 -0.2690 -0.2339 -0.5470 6 Li :pz -0.0027 0.0792 0.1065 0.4005 0.0109 0.9975 -0.3751 7 Li :pz -0.0019 0.0554 0.0873 0.2813 -0.3108 -1.2407 0.5371 8 Li :dxx -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617 9 Li :dyy -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617 10 Li :dzz 0.0006 -0.0113 -0.0096 -0.0297 0.0243 -0.0454 -0.1070 11 Li :dxx -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386 12 Li :dyy -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386 13 Li :dzz -0.0001 0.0039 0.0059 0.0480 -0.0301 0.1236 0.4441 14 Li :fxxz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094 15 Li :fyyz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094 16 Li :fzzz 0.0002 -0.0012 -0.0013 -0.0007 0.0001 -0.0327 0.0110 17 F :s 0.9947 -0.0011 0.0097 0.0022 -0.0006 -0.0018 -0.0015 18 F :s -0.0183 0.0250 -0.9362 0.0721 -0.0261 0.0509 0.0151 19 F :s 0.0069 -0.0053 -0.0048 -0.0126 0.0026 0.0098 0.0075 20 F :s -0.0030 0.0507 0.0172 0.1442 -0.0336 0.0251 -0.0040 21 F :pz -0.0006 -0.0149 0.0233 0.9170 0.0239 0.0035 0.0289 22 F :pz -0.0002 -0.0018 0.0192 0.0088 -0.0024 0.0163 -0.0019 23 F :pz 0.0013 -0.0137 -0.0111 0.0081 0.0091 -0.0533 -0.0492 29 F :dzz 0.0029 -0.0019 -0.0081 -0.0180 0.0014 0.0060 0.0067 Orbital 8 9 10 11 12 13 14 1 Li :s -0.0723 -0.0000 -0.0409 -0.1328 -0.1370 -0.0000 -0.0026 2 Li :s -0.7796 -0.0000 0.1488 0.2385 0.0897 -0.0000 0.1419 3 Li :s -0.5120 0.0000 -0.0311 -0.3833 0.5445 -0.0000 -0.3062 4 Li :s 1.5318 0.0000 -0.1708 1.7834 0.9102 0.0000 0.1545 5 Li :pz 0.9327 0.0000 -1.7003 -1.4836 3.1892 -0.0000 -1.2113 6 Li :pz -1.9740 -0.0000 2.8075 1.4245 -3.0846 0.0000 0.0462 7 Li :pz 0.4230 0.0000 -0.0001 0.3420 -0.7930 0.0000 0.6450 8 Li :dxx 0.0702 -0.1202 0.1333 0.1320 0.3259 -0.6019 -0.0836 9 Li :dyy 0.0702 0.1202 0.1333 0.1320 0.3259 0.6019 -0.0836 10 Li :dzz 0.0619 0.0000 -0.2035 0.4469 0.0224 -0.0000 0.0914 11 Li :dxx -0.3881 0.5810 -0.2566 -0.5438 -0.5876 0.3896 0.0837 12 Li :dyy -0.3881 -0.5810 -0.2566 -0.5438 -0.5876 -0.3896 0.0837 13 Li :dzz 0.2071 0.0000 0.7352 -0.9167 -0.1536 0.0000 -0.4141 14 Li :fxxz 0.0785 -0.0245 -0.0723 -0.1085 0.1641 0.2848 0.4808 15 Li :fyyz 0.0785 0.0245 -0.0723 -0.1085 0.1641 -0.2848 0.4808 16 Li :fzzz 0.0966 0.0000 -0.1330 -0.0649 0.2685 -0.0000 -0.2651 17 F :s 0.0024 0.0000 -0.0222 0.0111 0.0098 -0.0000 -0.0330 18 F :s 0.0903 0.0000 -0.2555 0.1317 -0.1299 -0.0000 -0.1366 19 F :s 0.0374 0.0000 0.1093 -0.0231 0.0764 -0.0000 -0.0074 20 F :s -0.3265 -0.0000 -0.5456 0.0307 -1.1719 0.0000 1.1868 21 F :pz -0.0812 -0.0000 -0.1402 -0.0042 0.2901 0.0000 0.2236 22 F :pz -0.0609 0.0000 0.1370 -0.0261 -0.1739 -0.0000 -0.0136 23 F :pz 0.0511 -0.0000 -0.3687 0.2402 0.3729 -0.0000 -0.0823 24 F :dxx 0.0037 0.0004 0.0124 -0.0039 0.0064 0.0015 0.0026 25 F :dyy 0.0037 -0.0004 0.0124 -0.0039 0.0064 -0.0015 0.0026 26 F :dzz 0.0023 0.0000 0.0113 -0.0014 0.0038 0.0000 0.0024 27 F :dxx 0.0227 0.0035 0.0806 -0.0133 0.0566 -0.0037 -0.0073 28 F :dyy 0.0227 -0.0035 0.0806 -0.0133 0.0566 0.0037 -0.0073 29 F :dzz 0.0383 0.0000 0.0805 -0.0250 0.0785 -0.0000 -0.0201 30 F :fxxz 0.0049 -0.0004 -0.0095 0.0017 0.0125 0.0006 0.0005 31 F :fyyz 0.0049 0.0004 -0.0095 0.0017 0.0125 -0.0006 0.0005 32 F :fzzz 0.0040 -0.0000 -0.0093 0.0016 0.0122 0.0000 0.0008 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 -0.0000 2 Li :px 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 0.0000 3 Li :px 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000 4 Li :dxz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000 5 Li :dxz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000 6 Li :fxxx 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041 7 Li :fxyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124 8 Li :fxzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000 9 F :px -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000 10 F :px 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000 11 F :px -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000 13 F :dxz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000 14 F :fxxx -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001 15 F :fxyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003 16 F :fxzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000 Orbital 8 9 10 11 1 Li :px -3.6985 4.5685 -1.0734 1.7347 2 Li :px 1.2902 -1.0619 0.4016 -0.9585 3 Li :px 1.6052 -2.1316 0.4543 -0.6490 4 Li :dxz -1.0680 -0.6770 -0.5411 0.7664 5 Li :dxz 0.2213 0.0979 -0.4662 -0.0980 6 Li :fxxx 0.3208 -0.3141 0.0316 -0.0562 7 Li :fxyy 0.3208 -0.3141 0.0316 -0.0562 8 Li :fxzz -0.4894 -0.8068 -0.4863 0.3323 9 F :px 0.2807 0.1545 -0.2023 0.2486 10 F :px 0.0452 0.0187 -1.5554 -0.1061 11 F :px 0.7482 0.5713 2.5190 -1.0280 12 F :dxz 0.0178 0.0094 0.0086 -0.0045 13 F :dxz -0.0249 -0.0421 0.0452 1.1117 14 F :fxxx -0.0047 -0.0027 0.1049 0.0144 15 F :fxyy -0.0047 -0.0027 0.1049 0.0144 16 F :fxzz -0.0037 -0.0005 0.1051 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 0.0000 2 Li :py 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 -0.0000 3 Li :py 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000 4 Li :dyz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000 5 Li :dyz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000 6 Li :fxxy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124 7 Li :fyyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041 8 Li :fyzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000 9 F :py -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000 10 F :py 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000 11 F :py -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000 13 F :dyz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000 14 F :fxxy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003 15 F :fyyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001 16 F :fyzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000 Orbital 8 9 10 11 1 Li :py -3.6985 4.5685 -1.0734 1.7347 2 Li :py 1.2902 -1.0619 0.4016 -0.9585 3 Li :py 1.6052 -2.1316 0.4543 -0.6490 4 Li :dyz -1.0680 -0.6770 -0.5411 0.7664 5 Li :dyz 0.2213 0.0979 -0.4662 -0.0980 6 Li :fxxy 0.3208 -0.3141 0.0316 -0.0562 7 Li :fyyy 0.3208 -0.3141 0.0316 -0.0562 8 Li :fyzz -0.4894 -0.8068 -0.4863 0.3323 9 F :py 0.2807 0.1545 -0.2023 0.2486 10 F :py 0.0452 0.0187 -1.5554 -0.1061 11 F :py 0.7482 0.5713 2.5190 -1.0280 12 F :dyz 0.0178 0.0094 0.0086 -0.0045 13 F :dyz -0.0249 -0.0421 0.0452 1.1117 14 F :fxxy -0.0047 -0.0027 0.1049 0.0144 15 F :fyyy -0.0047 -0.0027 0.1049 0.0144 16 F :fyzz -0.0037 -0.0005 0.1051 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2404 1.2038 0.8172 -0.1472 0.0427 0.0506 2 Li :dxy 1.1619 -0.7791 -0.4715 0.0251 -0.0241 -0.0059 3 Li :fxyz -0.0489 -0.5696 0.8185 -0.2404 0.0333 0.0861 4 F :dxy 0.0007 -0.0029 0.0089 -0.0107 -0.0229 1.1647 5 F :dxy 0.0069 0.0074 0.0125 1.0376 0.0020 -0.6058 6 F :fxyz -0.0007 -0.0012 0.0004 -0.0011 1.0008 0.0241 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:50:18 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster MP2 energy : -107.2933042833595039 Iter. 1: Coupled cluster CC2 energy : -107.2931203130357005 Iter. 2: Coupled cluster CC2 energy : -107.2965393311998810 Iter. 3: Coupled cluster CC2 energy : -107.2978096027650139 Iter. 4: Coupled cluster CC2 energy : -107.2976826454906671 Iter. 5: Coupled cluster CC2 energy : -107.2976587561727939 Iter. 6: Coupled cluster CC2 energy : -107.2976962882917462 Iter. 7: Coupled cluster CC2 energy : -107.2977006633011143 Iter. 8: Coupled cluster CC2 energy : -107.2976987257117401 Iter. 9: Coupled cluster CC2 energy : -107.2976987796555761 Iter. 10: Coupled cluster CC2 energy : -107.2976986598449542 Iter. 11: Coupled cluster CC2 energy : -107.2976986301242874 Iter. 12: Coupled cluster CC2 energy : -107.2976986274485682 CC2 energy converged to within 0.10D-07 is -107.297698627449 Final 2-norm of the CC vector function: 2.73660122D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9810776771 Total MP2 energy: -107.2933042834 Total CC2 energy: -107.2976986274 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2184861838 5.9453114915 2 0.2735838885 7.4445963046 3 0.2793533206 7.6015905372 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.079212443663423 @@ 1 2 -107.024114738912346 @@ 1 3 -107.018345306848985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9550 % Double Excitation Contribution : 8.0450 % ||T1||/||T2|| : 3.3808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.867339 | | 1 1 | 2 4 | 86 | | -0.305362 | | 1 1 | 3 4 | 87 | | 0.193457 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.065804 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.062712 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.084068 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.059072 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.062712 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.084068 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.059072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191786 Printed all double excitations greater than 0.056727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3942 % Double Excitation Contribution : 7.6058 % ||T1||/||T2|| : 3.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.600883 | | 2 2 | 2 1 | 114 | | 0.292278 | | 3 3 | 1 1 | 128 | | 0.600883 | | 3 3 | 2 1 | 129 | | -0.292278 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064984 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.070561 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.055710 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.055710 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064984 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2055 % Double Excitation Contribution : 8.7945 % ||T1||/||T2|| : 3.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.621616 | | 2 2 | 2 1 | 114 | | -0.251664 | | 3 3 | 1 1 | 128 | | 0.621616 | | 3 3 | 2 1 | 129 | | -0.251664 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065214 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.071820 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.070806 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.061697 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.061697 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065214 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.071820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059311 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2175036940 5.9185765854 2 0.2686848815 7.3112875428 3 0.2722694200 7.4088277969 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.080194933414759 @@ 1 2 -107.029013745915634 @@ 1 3 -107.025429207424523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7845 % Double Excitation Contribution (+/-): 1.1776 % / 2.0379 % ||T1||/||T2|| : 5.4863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.883640 | | 1 1 | 2 4 | 86 | | -0.318773 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.039049 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.042759 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.039049 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.042759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.196758 Printed all double excitations greater than 0.035864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4053 % Double Excitation Contribution (+/-): 1.0619 % / 1.5328 % ||T1||/||T2|| : 6.1270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.597372 | | 2 2 | 2 1 | 114 | | -0.318047 | | 3 3 | 1 1 | 128 | | 0.597372 | | 3 3 | 2 1 | 129 | | -0.318047 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007212 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008045 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006719 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008757 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.011456 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.006739 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.014134 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014653 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.006601 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007094 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011396 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.012317 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.017136 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017787 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009120 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009420 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.011090 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011572 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009013 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.009709 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.013012 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.013880 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.012967 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.013929 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006919 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007371 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007212 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008045 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.006719 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008757 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.011456 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.006739 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.014134 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014653 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006601 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007094 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011396 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.012317 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.017136 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017787 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.009120 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009420 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.011090 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011572 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009013 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009709 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.013012 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013880 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.012967 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.013929 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006919 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007371 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.014823 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030910 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014183 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015348 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007614 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023662 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012502 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.006598 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008538 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011446 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.030410 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025513 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.012828 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027834 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.026849 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.013135 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.012228 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011720 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013309 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006836 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018474 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.020735 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025513 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.012828 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018438 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013688 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010821 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.008658 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007396 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008131 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009932 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027834 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026849 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013688 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010821 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006676 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.013135 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.012228 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.008658 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011720 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013309 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007396 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006836 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018474 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.020735 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008131 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009932 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.014823 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.030910 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.014183 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015348 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007614 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023662 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012502 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.006598 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008538 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011446 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006449 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007080 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007080 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006449 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007080 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.006443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2542 % Double Excitation Contribution (+/-): 0.8069 % / 1.9390 % ||T1||/||T2|| : 5.9514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.609910 | | 2 2 | 2 1 | 114 | | -0.306140 | | 3 3 | 1 1 | 128 | | -0.609910 | | 3 3 | 2 1 | 129 | | 0.306140 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.034082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033141 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086670254 5.6781185990 2 0.2845192739 7.7421632784 3 0.2919120870 7.9433319536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.089031602089634 @@ 2 2 -107.013179353505819 @@ 2 3 -107.005786540494896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8395 % Double Excitation Contribution : 8.1605 % ||T1||/||T2|| : 3.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.865690 | | 1 2 | 2 1 | 62 | | -0.309976 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062578 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.082310 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.058221 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.058168 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074748 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.094787 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1038 % Double Excitation Contribution : 7.8962 % ||T1||/||T2|| : 3.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.846961 | | 2 1 | 2 4 | 47 | | -0.416349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061067 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.085275 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.058745 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.058446 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083657 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.058667 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191941 Printed all double excitations greater than 0.056200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2204 % Double Excitation Contribution : 7.7796 % ||T1||/||T2|| : 3.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.253397 | | 1 2 | 2 1 | 62 | | 0.803488 | | 1 2 | 3 1 | 63 | | 0.374344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.059863 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.092242 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064683 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.077876 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055784 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2082058827 5.6655702702 2 0.2835159378 7.7148611135 3 0.2894075173 7.8751791460 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.089492744701445 @@ 2 2 -107.014182689633344 @@ 2 3 -107.008291110165473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0252 % Double Excitation Contribution (+/-): 0.9459 % / 2.0289 % ||T1||/||T2|| : 5.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.883600 | | 1 2 | 2 1 | 62 | | -0.328684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038582 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.041954 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.047588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9629 % Double Excitation Contribution (+/-): 1.0506 % / 1.9864 % ||T1||/||T2|| : 5.6504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.861633 | | 2 1 | 2 4 | 47 | | -0.435510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037980 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042835 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038972 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1398 % Double Excitation Contribution (+/-): 0.9108 % / 1.9494 % ||T1||/||T2|| : 5.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.276738 | | 1 2 | 2 1 | 62 | | 0.806832 | | 1 2 | 3 1 | 63 | | 0.384876 | | 1 2 | 4 1 | 64 | | 0.208161 | | 1 2 | 6 1 | 66 | | -0.200490 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042798 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | -0.034481 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033824 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086670254 5.6781185990 2 0.2845192739 7.7421632784 3 0.2919120870 7.9433319536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.089031602089648 @@ 3 2 -107.013179353505819 @@ 3 3 -107.005786540494910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8395 % Double Excitation Contribution : 8.1605 % ||T1||/||T2|| : 3.3547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.865690 | | 1 3 | 2 1 | 68 | | -0.309976 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.058168 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074748 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.094787 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066334 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062578 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.082310 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.058221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.191666 Printed all double excitations greater than 0.057133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1038 % Double Excitation Contribution : 7.8962 % ||T1||/||T2|| : 3.4153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.846961 | | 3 1 | 2 4 | 47 | | -0.416349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.058446 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083657 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.058667 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061067 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.085275 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.058745 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.191941 Printed all double excitations greater than 0.056200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2204 % Double Excitation Contribution : 7.7796 % ||T1||/||T2|| : 3.4430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.253397 | | 1 3 | 2 1 | 68 | | 0.803488 | | 1 3 | 3 1 | 69 | | 0.374344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.077876 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057068 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.059863 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.092242 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.192063 Printed all double excitations greater than 0.055784 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 67 Start vector guessed from diagonal ... selected element no. 68 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2082058827 5.6655702702 2 0.2835159378 7.7148611135 3 0.2894075173 7.8751791460 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.089492744701460 @@ 3 2 -107.014182689633344 @@ 3 3 -107.008291110165487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0252 % Double Excitation Contribution (+/-): 0.9459 % / 2.0289 % ||T1||/||T2|| : 5.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.883600 | | 1 3 | 2 1 | 68 | | -0.328684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.047588 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.041954 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.197003 Printed all double excitations greater than 0.034495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9629 % Double Excitation Contribution (+/-): 1.0506 % / 1.9864 % ||T1||/||T2|| : 5.6504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.861633 | | 3 1 | 2 4 | 47 | | -0.435510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042460 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037980 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042835 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.196940 Printed all double excitations greater than 0.034854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1398 % Double Excitation Contribution (+/-): 0.9108 % / 1.9494 % ||T1||/||T2|| : 5.8278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.276738 | | 1 3 | 2 1 | 68 | | 0.806832 | | 1 3 | 3 1 | 69 | | 0.384876 | | 1 3 | 4 1 | 70 | | 0.208161 | | 1 3 | 6 1 | 72 | | -0.200490 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038899 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042798 | | 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | 0.034481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.197119 Printed all double excitations greater than 0.033824 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2735835561 7.4445872598 2 0.2748599052 7.4793184847 3 0.3494349262 9.5086080334 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.024115071304578 @@ 4 2 -107.022838722232649 @@ 4 3 -106.948263701242396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9804 % Double Excitation Contribution : 8.0196 % ||T1||/||T2|| : 3.3867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.599607 | | 2 3 | 2 1 | 41 | | -0.291663 | | 3 2 | 1 1 | 25 | | 0.599462 | | 3 2 | 2 1 | 26 | | -0.291590 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066729 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059242 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.059256 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.066745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.191813 Printed all double excitations greater than 0.056638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2549 % Double Excitation Contribution : 7.7451 % ||T1||/||T2|| : 3.4513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.602074 | | 2 3 | 2 1 | 41 | | 0.289085 | | 3 2 | 1 1 | 25 | | 0.602222 | | 3 2 | 2 1 | 26 | | -0.289154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066492 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059385 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.059369 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.066474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.192099 Printed all double excitations greater than 0.055660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8006 % Double Excitation Contribution : 8.1994 % ||T1||/||T2|| : 3.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.300270 | | 2 3 | 2 1 | 41 | | 0.588297 | | 3 2 | 1 1 | 25 | | 0.300425 | | 3 2 | 2 1 | 26 | | 0.588596 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.063352 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.063386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.191625 Printed all double excitations greater than 0.057269 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2722718769 7.4088946526 2 0.2745632798 7.4712468965 3 0.3487437240 9.4897994648 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.025426750522740 @@ 4 2 -107.023135347650850 @@ 4 3 -106.948954903441532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2541 % Double Excitation Contribution (+/-): 0.8069 % / 1.9390 % ||T1||/||T2|| : 5.9513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.609995 | | 2 3 | 2 1 | 41 | | -0.306152 | | 3 2 | 1 1 | 25 | | 0.609859 | | 3 2 | 2 1 | 26 | | -0.306082 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033407 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.033415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1170 % Double Excitation Contribution (+/-): 0.8367 % / 2.0463 % ||T1||/||T2|| : 5.8039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.617225 | | 2 3 | 2 1 | 41 | | 0.297207 | | 3 2 | 1 1 | 25 | | 0.617360 | | 3 2 | 2 1 | 26 | | -0.297270 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.034289 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9458 % Double Excitation Contribution (+/-): 0.9587 % / 2.0955 % ||T1||/||T2|| : 5.6340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.318356 | | 2 3 | 2 1 | 41 | | 0.597432 | | 3 2 | 1 1 | 25 | | 0.318541 | | 3 2 | 2 1 | 26 | | 0.597788 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007046 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007041 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010996 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014850 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020150 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.008255 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008101 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013816 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008768 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011490 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.013355 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.014913 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010854 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011856 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.017074 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.018445 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017386 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019281 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.025319 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.028168 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009196 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013981 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012827 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013506 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.018860 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019941 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008398 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.008657 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.007502 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008152 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009375 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.009757 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007084 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007921 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008451 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.007086 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007680 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008096 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013807 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | 0.007054 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008054 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.013326 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.014307 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026021 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017381 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019270 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.028149 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013971 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013498 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019930 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009658 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026034 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012971 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017071 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017866 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008528 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007028 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011220 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012300 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.010792 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011355 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009517 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010343 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012705 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.013563 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.013333 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.014314 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009650 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012962 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017856 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008763 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011483 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.019375 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021641 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.031857 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015545 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015319 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007040 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022718 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008403 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008662 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.007505 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008156 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009380 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.009762 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007089 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007926 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008457 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007090 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007685 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | 0.007058 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008059 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.019380 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021654 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.031879 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015557 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015328 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007044 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022730 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007024 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012292 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010986 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014841 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020140 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.008252 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.013346 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.014904 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010846 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011847 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.017062 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.018432 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.010786 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011348 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009512 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010338 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012698 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.013556 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017062 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.025301 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012819 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008524 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009189 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011212 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.018850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196922 Printed all double excitations greater than 0.006990 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2976986274485682 Iter. 1: Coupled cluster CCSD energy : -107.2878096068121607 Iter. 2: Coupled cluster CCSD energy : -107.2911853368211865 Iter. 3: Coupled cluster CCSD energy : -107.2930831031534495 Iter. 4: Coupled cluster CCSD energy : -107.2929154861885905 Iter. 5: Coupled cluster CCSD energy : -107.2928480590454825 Iter. 6: Coupled cluster CCSD energy : -107.2928307766783007 Iter. 7: Coupled cluster CCSD energy : -107.2928205826158887 Iter. 8: Coupled cluster CCSD energy : -107.2928155328134778 Iter. 9: Coupled cluster CCSD energy : -107.2928163707080387 Iter. 10: Coupled cluster CCSD energy : -107.2928164393601662 Iter. 11: Coupled cluster CCSD energy : -107.2928165974325339 Iter. 12: Coupled cluster CCSD energy : -107.2928166200558451 Iter. 13: Coupled cluster CCSD energy : -107.2928165898274244 Iter. 14: Coupled cluster CCSD energy : -107.2928165674804291 Iter. 15: Coupled cluster CCSD energy : -107.2928165633860687 CCSD energy converged to within 0.10D-07 is -107.292816563386 Final 2-norm of the CC vector function: 9.69317317D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2976986274 Total CCSD energy: -107.2928165634 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2589710507 7.0469607590 2 0.3047214876 8.2918934762 3 0.3212180466 8.7407876804 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.033845512717818 @@ 1 2 -106.988095075782169 @@ 1 3 -106.971598516814211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3191 % Double Excitation Contribution : 4.6809 % ||T1||/||T2|| : 4.5126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.860148 | | 1 1 | 2 4 | 86 | | -0.346687 | | 1 1 | 3 4 | 87 | | 0.195277 | | 1 1 | 4 4 | 88 | | -0.203196 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.049999 | | 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | -0.043825 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.053151 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.047483 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.053151 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.047483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2443 % Double Excitation Contribution : 4.7557 % ||T1||/||T2|| : 4.4752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.578019 | | 2 2 | 2 1 | 114 | | 0.337115 | | 3 3 | 1 1 | 128 | | 0.578019 | | 3 3 | 2 1 | 129 | | -0.337115 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.050766 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.050766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.043615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0847 % Double Excitation Contribution : 4.9153 % ||T1||/||T2|| : 4.3983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.628064 | | 2 2 | 2 1 | 114 | | -0.264648 | | 3 3 | 1 1 | 128 | | 0.628064 | | 3 3 | 2 1 | 129 | | -0.264648 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.051268 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.045922 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.051268 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.045922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195023 Printed all double excitations greater than 0.044341 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2564418060 6.9781365097 2 0.2957081187 8.0466272320 3 0.3014545302 8.2029950426 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.036374757417036 @@ 1 2 -106.997108444685949 @@ 1 3 -106.991362033205618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3514 % Double Excitation Contribution (+/-): 0.4876 % / 1.1610 % ||T1||/||T2|| : 7.7239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.860317 | | 1 1 | 2 4 | 86 | | -0.358194 | | 1 1 | 4 4 | 88 | | -0.228016 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.026679 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.026679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5920 % Double Excitation Contribution (+/-): 0.5057 % / 0.9023 % ||T1||/||T2|| : 8.3680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.556691 | | 2 2 | 2 1 | 114 | | -0.360277 | | 3 3 | 1 1 | 128 | | 0.556691 | | 3 3 | 2 1 | 129 | | -0.360277 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.004762 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006088 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005360 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005727 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009101 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005690 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007371 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008214 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.004782 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005592 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.006082 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.006782 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.010571 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.011804 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.007562 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008278 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007119 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008157 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.004998 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005769 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.006730 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.004994 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008617 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010215 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.005083 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006046 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008743 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010490 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006189 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007204 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004762 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006088 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005360 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005727 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009101 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005690 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.007371 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.008214 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.004782 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005592 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.006082 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.006782 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.010571 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.011804 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007562 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.008278 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.007119 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.008157 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.004998 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.005769 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.006730 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.004994 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.008617 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.010215 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.005083 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006046 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.008743 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.010490 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006189 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007204 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007342 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018854 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009312 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012863 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006444 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020201 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009651 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005056 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008504 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012108 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005923 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.014256 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014170 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.005860 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.016923 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014940 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.008611 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.007251 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008519 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009713 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004993 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012920 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015319 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014170 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.005860 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.013027 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011982 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007593 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007525 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006321 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006510 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007720 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008998 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.016923 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014940 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011982 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007593 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008946 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.008611 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.007251 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007525 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008519 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009713 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006321 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006510 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004993 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012920 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015319 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007720 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008998 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007342 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018854 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.009312 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012863 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006444 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020201 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009651 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.005056 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008504 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012108 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005923 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006537 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007097 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007097 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006537 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007097 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9435 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.004746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.3444 % / 1.1531 % ||T1||/||T2|| : 8.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.575993 | | 2 2 | 2 1 | 114 | | -0.351394 | | 3 3 | 1 1 | 128 | | -0.575993 | | 3 3 | 2 1 | 129 | | 0.351394 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006503 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005717 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005783 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009553 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005722 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.007321 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.008607 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005604 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.006167 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007256 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.010562 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.012386 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006938 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.008333 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.007189 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.008530 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.004974 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.005881 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007031 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.004999 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008785 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010634 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.005953 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.008906 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.010904 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.005862 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007107 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006503 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005717 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005783 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009553 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005722 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.007321 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.008607 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.005604 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.006167 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.007256 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.010562 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.012386 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006938 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008333 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.007189 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.008530 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.004974 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.005881 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.007031 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | 0.004999 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008785 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010634 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.005953 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008906 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010904 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.005862 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007107 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007968 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020033 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.009846 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013428 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006745 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021031 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009878 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005119 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008457 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011930 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005283 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.016957 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.005521 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016685 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.013708 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020219 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.006538 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.010378 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008429 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010694 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.005362 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013174 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016245 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.005521 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016685 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.014779 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006699 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013569 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.008475 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005601 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007343 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007230 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009202 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.013708 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.020219 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006699 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013569 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.009518 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.006538 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.010378 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.008475 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008429 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.010694 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005601 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007343 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | -0.005362 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.013174 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.016245 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007230 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009202 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.007968 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020033 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.009846 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.013428 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006745 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.021031 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.009878 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005119 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008457 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011930 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005283 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006780 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007349 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007239 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006780 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007239 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.004895 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438540794 6.6356070461 2 0.3212073405 8.7404963533 3 0.3254793616 8.8567439613 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.048962483972716 @@ 2 2 -106.971609222889910 @@ 2 3 -106.967337201771002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1087 % Double Excitation Contribution : 4.8913 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.861354 | | 1 2 | 2 1 | 62 | | -0.345397 | | 1 2 | 4 1 | 64 | | -0.211385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.053255 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.047385 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.044832 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.067700 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.062649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3519 % Double Excitation Contribution : 4.6481 % ||T1||/||T2|| : 4.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.808859 | | 2 1 | 2 4 | 47 | | -0.485695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.052090 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045646 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.050414 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045134 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.044490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2851 % Double Excitation Contribution : 4.7149 % ||T1||/||T2|| : 4.4955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.284167 | | 1 2 | 2 1 | 62 | | 0.769305 | | 1 2 | 3 1 | 63 | | 0.425522 | | 1 2 | 6 1 | 66 | | -0.210326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.062487 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058964 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.048002 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043428 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413853503 6.5684295094 2 0.3188016171 8.6750332888 3 0.3215242386 8.7491195889 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.051431213095483 @@ 2 2 -106.974014946317624 @@ 2 3 -106.971292324802207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3857 % Double Excitation Contribution (+/-): 0.4089 % / 1.2054 % ||T1||/||T2|| : 7.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.861802 | | 1 2 | 2 1 | 62 | | -0.369548 | | 1 2 | 4 1 | 64 | | -0.235144 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.026788 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.033129 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.4302 % / 1.1373 % ||T1||/||T2|| : 7.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.808671 | | 2 1 | 2 4 | 47 | | -0.505911 | | 2 1 | 3 4 | 48 | | 0.208974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.025325 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.025290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4526 % Double Excitation Contribution (+/-): 0.3865 % / 1.1608 % ||T1||/||T2|| : 7.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.321907 | | 1 2 | 2 1 | 62 | | 0.753491 | | 1 2 | 3 1 | 63 | | 0.434646 | | 1 2 | 4 1 | 64 | | 0.213050 | | 1 2 | 6 1 | 66 | | -0.241849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.028543 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024879 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2438540794 6.6356070461 2 0.3212073405 8.7404963533 3 0.3254793616 8.8567439613 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.048962483972716 @@ 3 2 -106.971609222889910 @@ 3 3 -106.967337201771016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1087 % Double Excitation Contribution : 4.8913 % ||T1||/||T2|| : 4.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.861354 | | 1 3 | 2 1 | 68 | | -0.345397 | | 1 3 | 4 1 | 70 | | -0.211385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.044832 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.067700 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.062649 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.053255 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.047385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195047 Printed all double excitations greater than 0.044233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3519 % Double Excitation Contribution : 4.6481 % ||T1||/||T2|| : 4.5293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.808859 | | 3 1 | 2 4 | 47 | | -0.485695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.050414 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045134 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.052090 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045646 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.044490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043119 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2851 % Double Excitation Contribution : 4.7149 % ||T1||/||T2|| : 4.4955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.284167 | | 1 3 | 2 1 | 68 | | 0.769305 | | 1 3 | 3 1 | 69 | | 0.425522 | | 1 3 | 6 1 | 72 | | -0.210326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.048002 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045133 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.062487 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.195228 Printed all double excitations greater than 0.043428 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2413853503 6.5684295094 2 0.3188016171 8.6750332888 3 0.3215242386 8.7491195889 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.051431213095498 @@ 3 2 -106.974014946317624 @@ 3 3 -106.971292324802207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3857 % Double Excitation Contribution (+/-): 0.4089 % / 1.2054 % ||T1||/||T2|| : 7.8068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.861802 | | 1 3 | 2 1 | 68 | | -0.369548 | | 1 3 | 4 1 | 70 | | -0.235144 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.033129 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.031158 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.026788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4324 % Double Excitation Contribution (+/-): 0.4302 % / 1.1373 % ||T1||/||T2|| : 7.9242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.808671 | | 3 1 | 2 4 | 47 | | -0.505911 | | 3 1 | 3 4 | 48 | | 0.208974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.025290 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.025325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4526 % Double Excitation Contribution (+/-): 0.3865 % / 1.1608 % ||T1||/||T2|| : 7.9766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.321907 | | 1 3 | 2 1 | 68 | | 0.753491 | | 1 3 | 3 1 | 69 | | 0.434646 | | 1 3 | 4 1 | 70 | | 0.213050 | | 1 3 | 6 1 | 72 | | -0.241849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.028543 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024879 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3047207409 8.2918731579 2 0.3060042332 8.3267987583 3 0.3863565418 10.5132963008 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.988095822468381 @@ 4 2 -106.986812330231032 @@ 4 3 -106.906460021589837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0622 % Double Excitation Contribution : 4.9378 % ||T1||/||T2|| : 4.3877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.577463 | | 2 3 | 2 1 | 41 | | -0.336790 | | 3 2 | 1 1 | 25 | | 0.577462 | | 3 2 | 2 1 | 26 | | -0.336789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045780 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.045780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3052 % Double Excitation Contribution : 4.6948 % ||T1||/||T2|| : 4.5055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.579436 | | 2 3 | 2 1 | 41 | | 0.335596 | | 3 2 | 1 1 | 25 | | 0.579434 | | 3 2 | 2 1 | 26 | | -0.335594 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.045032 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.045032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2132 % Double Excitation Contribution : 4.7868 % ||T1||/||T2|| : 4.4599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.364364 | | 2 3 | 2 1 | 41 | | 0.561199 | | 3 2 | 1 1 | 25 | | 0.364463 | | 3 2 | 2 1 | 26 | | 0.561352 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | 0.013232 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | 0.013228 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.009172 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.009266 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | -0.014306 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.014210 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.009263 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | -0.014206 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | 0.009170 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.014302 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012396 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.014055 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.015642 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.028898 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.012769 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.016443 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028212 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018677 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.016901 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.013335 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | 0.024845 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009342 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014676 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.026247 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.035395 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019820 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.021547 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.010320 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030970 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | -0.010269 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | 0.011457 | | 4 1 1 1 | 5 18 2 3 | 11 74 | 12789 | 0.008804 | | 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | -0.009710 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | -0.009903 | | 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | 0.009259 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.010281 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.010550 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | 0.014411 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.011257 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.014515 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | -0.013281 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.016438 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028205 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012553 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | 0.011368 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | -0.021962 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.014672 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.026240 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.035385 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019815 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.021541 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.010317 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030962 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.012053 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.011639 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.023250 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.009179 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012096 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021971 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.016384 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014510 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | -0.020339 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | -0.021968 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.012050 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.011636 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.023243 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | -0.009176 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018672 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.018465 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.030297 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.043737 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.023744 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.027347 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.012933 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.040539 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.010284 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.010553 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014415 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.011260 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.014519 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.013284 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012557 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | 0.011371 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.018471 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.030304 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.043749 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.023750 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.027355 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.012937 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.040550 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012392 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012093 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021965 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.014052 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.015637 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.028890 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | -0.012765 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.016897 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.013331 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | 0.024838 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.016379 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.014506 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | -0.020334 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009339 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | -0.009900 | | 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | 0.009256 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | -0.010268 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | 0.011454 | | 2 2 3 2 | 11 1 1 1 | 50 113 | 14934 | 0.008802 | | 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | -0.009707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.008751 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014521856 8.2029312422 2 0.3055454885 8.3143156799 3 0.3851742876 10.4811255290 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.991364377826287 @@ 4 2 -106.987271074935009 @@ 4 3 -106.907642275738979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5025 % Double Excitation Contribution (+/-): 0.3445 % / 1.1531 % ||T1||/||T2|| : 8.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.575987 | | 2 3 | 2 1 | 41 | | -0.351395 | | 3 2 | 1 1 | 25 | | 0.575990 | | 3 2 | 2 1 | 26 | | -0.351396 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006781 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006781 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007240 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007350 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007350 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007240 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006503 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005717 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005783 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009552 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009432 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013625 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022278 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011266 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013626 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006716 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021099 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005722 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005605 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006938 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008333 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006661 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006699 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010422 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.006243 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005602 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.007038 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007231 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009059 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007320 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.008606 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.006166 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.007255 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010563 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.012386 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007190 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008530 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005881 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007031 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008785 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010634 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.008906 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.010904 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013626 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006716 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021099 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005863 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007107 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.005520 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006661 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010422 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.006243 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.007038 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009059 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005292 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005247 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007525 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005520 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011029 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013709 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017972 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.006539 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.008957 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008429 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010493 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005391 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013174 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016176 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.004974 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.004999 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005953 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005863 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007107 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005291 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005246 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006503 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007525 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011029 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017971 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.008957 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005722 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005009 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008121 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013024 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.007351 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008763 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012072 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007320 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008606 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006166 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007255 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010563 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012386 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007190 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008530 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005881 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007031 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008786 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010634 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.008906 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.010904 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005009 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008121 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013024 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.007351 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008763 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012072 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005717 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005783 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009552 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010493 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005391 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016176 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009432 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013625 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.022278 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011266 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.005605 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006938 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008333 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.004974 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.004999 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005953 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013709 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006699 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008429 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005602 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.006539 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013174 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198497 Printed all double excitations greater than 0.004895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4257 % Double Excitation Contribution (+/-): 0.3568 % / 1.2175 % ||T1||/||T2|| : 7.9070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.587781 | | 2 3 | 2 1 | 41 | | 0.341812 | | 3 2 | 1 1 | 25 | | 0.587780 | | 3 2 | 2 1 | 26 | | -0.341812 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006943 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006943 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007424 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007424 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007424 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007424 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006642 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005841 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005893 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009738 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011279 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014888 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023197 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011768 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013997 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006886 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021606 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005549 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005436 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.006713 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.008066 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006752 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006856 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010290 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.006241 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005767 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006824 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007228 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008680 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.007447 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.008754 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.006263 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.007394 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010730 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.012584 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.007316 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.008678 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.005957 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007143 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008952 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010831 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009046 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011088 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.013997 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006886 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.021606 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.005657 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.006872 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005903 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006752 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010290 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.006241 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006824 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008680 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005703 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007815 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005903 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011408 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014430 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018459 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.006877 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009171 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008816 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010660 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005501 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013669 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016428 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.005745 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.005657 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.006872 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005703 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006642 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007815 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011408 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018459 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009171 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005549 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007209 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.009254 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013312 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.007524 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008662 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011819 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007447 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.008754 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006263 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.007394 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010730 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012584 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007316 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008677 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005957 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007143 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.008952 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010831 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009046 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.011088 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007209 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009254 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013312 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.007524 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008662 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011819 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005841 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005893 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009738 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010660 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005501 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.016428 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011279 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014888 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023197 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.011768 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.005436 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006713 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008066 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.005745 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014430 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006856 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008816 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005767 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.006877 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013669 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.005019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.3979 % / 1.1970 % ||T1||/||T2|| : 7.8549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.386614 | | 2 3 | 2 1 | 41 | | 0.557322 | | 3 2 | 1 1 | 25 | | 0.386599 | | 3 2 | 2 1 | 26 | | 0.557297 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | -0.006561 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | 0.006561 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007013 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007110 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007110 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007013 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006565 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006349 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010070 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015502 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.007376 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008839 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014938 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005614 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009280 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006922 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.008470 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.005683 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.006644 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.010324 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.012417 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009300 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.009941 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.013661 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.017244 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008865 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008340 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010508 | | 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.005078 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012385 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015352 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005611 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.005437 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.005545 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.006634 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.007634 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005095 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.005941 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006433 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007660 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.005678 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007034 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008839 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014939 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006246 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.005633 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.008944 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.010952 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013488 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009300 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009941 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.017245 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008865 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010508 | | 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | 0.005078 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015353 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013488 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008387 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011447 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012550 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.006268 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.005610 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005386 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006578 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009669 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011642 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.006801 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.008172 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006067 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007235 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.008282 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.010130 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.008944 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.010951 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008387 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012551 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.005610 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005614 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009281 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010699 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.012560 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.021425 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010950 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013420 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006388 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020108 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.005437 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.005545 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006634 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007634 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005095 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005941 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006433 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007659 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.005678 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007034 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006246 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.005633 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010698 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012559 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.021425 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.010949 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013419 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006387 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020108 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006565 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006578 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011643 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006349 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010071 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015503 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.007376 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006923 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008470 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.005684 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.006644 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.010325 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.012418 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.006802 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.008172 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006068 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007235 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.008282 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.010130 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011448 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.013661 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005386 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008340 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.006268 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009670 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012386 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.005052 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 20568 Total number of amplitudes in ccsd : 20710 Iter. 1: Coupled cluster RSTAR energy : -107.2928165633860687 Iter. 1: Coupled cluster CC3 energy : -107.3022492055077493 Iter. 2: Coupled cluster CC3 energy : -107.3016302847407246 Iter. 3: Coupled cluster CC3 energy : -107.3017495866835986 Iter. 4: Coupled cluster CC3 energy : -107.3018258021409252 Iter. 5: Coupled cluster CC3 energy : -107.3018355804268111 Iter. 6: Coupled cluster CC3 energy : -107.3018280706401129 Iter. 7: Coupled cluster CC3 energy : -107.3018286495071010 Iter. 8: Coupled cluster CC3 energy : -107.3018293811756081 Iter. 9: Coupled cluster CC3 energy : -107.3018291563810322 Iter. 10: Coupled cluster CC3 energy : -107.3018292385225294 Iter. 11: Coupled cluster CC3 energy : -107.3018292458961014 CC3 energy converged to within 0.10D-07 is -107.301829245896 Final 2-norm of the CC vector function: 1.23290580D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2928165634 Total CC3 energy: -107.3018292459 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.321218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2542311632 6.9179818592 2 0.3037537732 8.2655606269 3 0.3168488401 8.6218955238 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.047598082723638 @@ 1 2 -106.998075472729752 @@ 1 3 -106.984980405818035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7281 % Double Excitation Contribution : 9.2719 % ||T1||/||T2|| : 3.1281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.840373 | | 1 1 | 2 4 | 86 | | -0.331819 | | 1 1 | 3 4 | 87 | | 0.200213 | | 1 1 | 4 4 | 88 | | -0.195925 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.070142 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068204 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.091423 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068204 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.091423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190503 Printed all double excitations greater than 0.060899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8471 % Double Excitation Contribution : 8.1529 % ||T1||/||T2|| : 3.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.565868 | | 2 2 | 2 1 | 114 | | 0.333930 | | 3 3 | 1 1 | 128 | | 0.565868 | | 3 3 | 2 1 | 129 | | -0.333930 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065812 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072487 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065812 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057107 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2908 % Double Excitation Contribution : 9.7092 % ||T1||/||T2|| : 3.0495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.605156 | | 2 2 | 2 1 | 114 | | -0.274507 | | 3 3 | 1 1 | 128 | | 0.605156 | | 3 3 | 2 1 | 129 | | -0.274507 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067549 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.075023 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.071785 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.065780 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.065780 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067549 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.075023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.190043 Printed all double excitations greater than 0.062319 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= 0.316849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254245 6.918354 2 0.303762 8.265773 3 0.316862 8.622245 Converged root to diff. -0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.984967556121561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7469 % Double Excitation Contribution : 9.2531 % ||T1||/||T2|| : 3.1316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.840464 | | 1 1 | 2 4 | 86 | | -0.331847 | | 1 1 | 3 4 | 87 | | 0.200228 | | 1 1 | 4 4 | 88 | | -0.195947 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.070086 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068074 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.091290 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068074 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.091290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190522 Printed all double excitations greater than 0.060838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8581 % Double Excitation Contribution : 8.1419 % ||T1||/||T2|| : 3.3589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.565917 | | 2 2 | 2 1 | 114 | | 0.333937 | | 3 3 | 1 1 | 128 | | 0.565917 | | 3 3 | 2 1 | 129 | | -0.333937 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065735 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072428 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065735 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191685 Printed all double excitations greater than 0.057068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3103 % Double Excitation Contribution : 9.6897 % ||T1||/||T2|| : 3.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.605219 | | 2 2 | 2 1 | 114 | | -0.274543 | | 3 3 | 1 1 | 128 | | 0.605219 | | 3 3 | 2 1 | 129 | | -0.274543 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067451 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.074946 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.071635 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.065692 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.065692 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067451 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.074946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.190063 Printed all double excitations greater than 0.062257 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= 0.303762 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254287 6.919492 2 0.303768 8.265943 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.998061409148221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8022 % Double Excitation Contribution : 9.1978 % ||T1||/||T2|| : 3.1420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.840732 | | 1 1 | 2 4 | 86 | | -0.331945 | | 1 1 | 3 4 | 87 | | 0.200263 | | 1 1 | 4 4 | 88 | | -0.195998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.069922 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.067686 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.090899 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.067686 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.090899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.190580 Printed all double excitations greater than 0.060656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8916 % Double Excitation Contribution : 8.1084 % ||T1||/||T2|| : 3.3664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | -0.566047 | | 2 2 | 2 1 | 114 | | 0.333965 | | 3 3 | 1 1 | 128 | | 0.566047 | | 3 3 | 2 1 | 129 | | -0.333965 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065491 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.072239 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065491 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191720 Printed all double excitations greater than 0.056950 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254455 6.924081 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254455 6.924086 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.047373777493306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9985 % Double Excitation Contribution : 9.0015 % ||T1||/||T2|| : 3.1795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.841523 | | 1 1 | 2 4 | 86 | | -0.332612 | | 1 1 | 3 4 | 87 | | 0.200128 | | 1 1 | 4 4 | 88 | | -0.196444 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | 0.069331 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066274 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.089479 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066274 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.089479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.190786 Printed all double excitations greater than 0.060005 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.301455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2525353448 6.8718362926 2 0.2965418836 8.0693151280 3 0.3013833576 8.2010583378 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.049293901144935 @@ 1 2 -107.005287362330890 @@ 1 3 -107.000445888307709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3560 % Double Excitation Contribution (+/-): 1.3053 % / 2.3387 % ||T1||/||T2|| : 5.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.856156 | | 1 1 | 2 4 | 86 | | -0.347393 | | 1 1 | 3 4 | 87 | | 0.203473 | | 1 1 | 4 4 | 88 | | -0.220220 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.041644 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.046265 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.041644 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.046265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4075 % Double Excitation Contribution (+/-): 1.1252 % / 1.4673 % ||T1||/||T2|| : 6.1296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.556455 | | 2 2 | 2 1 | 114 | | -0.358292 | | 3 3 | 1 1 | 128 | | 0.556455 | | 3 3 | 2 1 | 129 | | -0.358292 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007521 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009824 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007605 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013644 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014246 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.008232 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009033 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009973 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010675 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016053 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017113 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010855 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011428 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009723 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010714 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007503 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008517 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009815 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011466 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006628 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009829 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011672 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006949 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007978 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007521 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009824 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007605 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.013644 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014246 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008232 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009033 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009973 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010675 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.016053 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017113 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010855 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.011428 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009723 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010714 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007503 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008517 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009815 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011466 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006628 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009829 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011672 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006949 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007978 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012048 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027993 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013702 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015623 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007529 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022391 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014029 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007080 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010246 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013288 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029738 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027780 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010841 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.028740 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024492 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014883 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011766 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011225 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012429 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014703 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017375 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027780 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010841 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023637 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019113 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012121 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011958 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008071 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008243 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008495 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010072 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.028740 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024492 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019113 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012121 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011774 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014883 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011766 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011958 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011225 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012429 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008071 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008243 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014703 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017375 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008495 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010072 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012048 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027993 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013702 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015623 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007529 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022391 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014029 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007080 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010246 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013288 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006942 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007599 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007599 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006942 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007599 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.006441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2403 % Double Excitation Contribution (+/-): 0.6661 % / 2.0936 % ||T1||/||T2|| : 5.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.572651 | | 2 2 | 2 1 | 114 | | -0.349851 | | 3 3 | 1 1 | 128 | | -0.572651 | | 3 3 | 2 1 | 129 | | 0.349851 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008006 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006669 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010278 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013791 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014882 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007747 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009095 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.010142 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011361 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016161 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017901 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010179 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011553 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009838 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011176 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007633 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009966 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011908 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009967 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012102 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007920 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.008006 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006669 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010278 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.013791 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.014882 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.007747 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.009095 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.010142 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.011361 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.016161 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.017901 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010179 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.011553 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009838 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011176 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007633 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008882 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009966 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011908 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009967 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012102 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007920 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012961 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029581 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014425 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016267 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007856 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023232 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014381 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007183 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013164 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.032547 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.010902 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.030308 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023781 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.032183 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.011253 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016780 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011156 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013546 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015115 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018167 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.010902 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.030308 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025086 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011359 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.020490 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.012773 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007373 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009120 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008257 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010046 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.023781 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.032183 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011359 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.020490 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.011964 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011253 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016780 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.012773 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.011156 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.013546 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007373 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009120 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.015115 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.018167 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008257 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010046 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012961 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029581 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014425 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.016267 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.007856 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.023232 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014381 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007183 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010253 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013164 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007165 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007834 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007732 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007165 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007732 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.006645 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= 0.301383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252534 6.871813 2 0.296541 8.069298 3 0.301383 8.201041 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.000446534411893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3560 % Double Excitation Contribution (+/-): 1.3053 % / 2.3387 % ||T1||/||T2|| : 5.1422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.856156 | | 1 1 | 2 4 | 86 | | -0.347393 | | 1 1 | 3 4 | 87 | | 0.203473 | | 1 1 | 4 4 | 88 | | -0.220220 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.041644 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.046265 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.041644 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.046265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4075 % Double Excitation Contribution (+/-): 1.1252 % / 1.4673 % ||T1||/||T2|| : 6.1296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.556455 | | 2 2 | 2 1 | 114 | | -0.358292 | | 3 3 | 1 1 | 128 | | 0.556455 | | 3 3 | 2 1 | 129 | | -0.358292 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007521 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009824 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007605 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013644 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014246 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.008232 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009033 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009973 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010675 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016053 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017113 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010855 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011428 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009723 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010714 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007503 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008517 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009815 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011466 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006628 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009829 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011672 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006949 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007978 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007521 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009824 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007605 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.013644 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014246 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008232 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009033 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009973 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010675 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.016053 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017113 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010855 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.011428 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009723 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010714 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007503 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008517 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009815 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011466 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006628 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009829 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011672 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006949 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007978 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012048 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027993 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013702 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015623 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007529 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022391 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014029 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007080 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010246 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013288 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029738 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027780 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010841 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.028740 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024492 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014883 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011766 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011225 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012429 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014703 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017375 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027780 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010841 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023637 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019113 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012121 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011958 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008071 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008243 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008495 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010072 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.028740 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024492 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019113 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012121 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011774 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014883 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011766 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011958 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011225 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012429 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008071 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008243 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014703 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017375 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008495 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010072 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012048 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027993 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013702 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015623 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007529 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022391 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014029 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007080 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010246 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013288 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006942 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007599 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007599 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006942 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007599 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197390 Printed all double excitations greater than 0.006441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2403 % Double Excitation Contribution (+/-): 0.6661 % / 2.0936 % ||T1||/||T2|| : 5.9359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.572651 | | 2 2 | 2 1 | 114 | | -0.349851 | | 3 3 | 1 1 | 128 | | -0.572651 | | 3 3 | 2 1 | 129 | | 0.349851 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008006 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006669 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.010278 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013791 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014882 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007747 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009095 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.010142 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011361 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016161 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017901 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010179 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011553 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009838 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011176 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007633 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009966 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011908 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009967 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012102 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007920 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.008006 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006669 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010278 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.013791 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.014882 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.007747 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.009095 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.010142 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.011361 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.016161 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.017901 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010179 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.011553 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009838 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011176 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | 0.007633 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | -0.008882 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009966 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.011908 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009967 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012102 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007920 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012961 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.029581 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.014425 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.016267 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007856 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023232 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014381 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007183 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010253 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013164 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.032547 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.010902 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.030308 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.023781 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.032183 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.011253 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.016780 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011156 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013546 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015115 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.018167 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.010902 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.030308 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.025086 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011359 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.020490 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.012773 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.007373 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.009120 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008257 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010046 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.023781 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.032183 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.011359 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.020490 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.011964 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.011253 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.016780 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.012773 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.011156 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.013546 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.007373 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.009120 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.015115 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.018167 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008257 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010046 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.012961 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029581 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014425 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.016267 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.007856 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.023232 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.014381 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007183 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010253 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013164 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007165 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007834 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007732 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007165 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007732 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.006645 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= 0.296541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252559 6.872479 2 0.296544 8.069366 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.005285493278478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3654 % Double Excitation Contribution (+/-): 1.3014 % / 2.3331 % ||T1||/||T2|| : 5.1491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.856214 | | 1 1 | 2 4 | 86 | | -0.347384 | | 1 1 | 3 4 | 87 | | 0.203457 | | 1 1 | 4 4 | 88 | | -0.220231 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.041574 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.046191 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.041574 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.046191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196332 Printed all double excitations greater than 0.038129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4120 % Double Excitation Contribution (+/-): 1.1229 % / 1.4652 % ||T1||/||T2|| : 6.1351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 113 | | 0.556481 | | 2 2 | 2 1 | 114 | | -0.358291 | | 3 3 | 1 1 | 128 | | 0.556481 | | 3 3 | 2 1 | 129 | | -0.358291 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007516 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009822 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.007591 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.013622 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.014224 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.008222 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.009022 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.009960 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.010661 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.016038 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.017096 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010846 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.011418 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009717 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010707 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007498 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008512 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009813 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.011463 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.006626 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009827 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011670 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006948 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007976 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007516 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009822 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.007591 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.013622 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.014224 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.008222 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.009022 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.009960 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.010661 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.016038 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.017096 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010846 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.011418 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009717 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010707 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007498 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008512 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.009813 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.011463 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.006626 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | -0.009827 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | 0.011670 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | 0.006948 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.007976 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012027 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027960 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.013691 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015617 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007526 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022387 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014013 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007073 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010242 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013286 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029680 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027734 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.010822 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.028704 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.024458 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.014865 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011752 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011219 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012423 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014699 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017370 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027734 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.010822 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023604 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019095 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012106 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.011947 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008068 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008239 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008494 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.010069 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.028704 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.024458 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019095 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012106 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011771 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | -0.014865 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | 0.011752 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.011947 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011219 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012423 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008068 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008239 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014699 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017370 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008494 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.010069 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012027 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027960 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | -0.013691 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015617 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007526 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022387 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014013 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | 0.007073 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010242 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013286 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006941 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007599 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007599 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.006941 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007599 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.197395 Printed all double excitations greater than 0.006435 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252675 6.875626 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252676 6.875662 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.049153292543920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4492 % Double Excitation Contribution (+/-): 1.2629 % / 2.2879 % ||T1||/||T2|| : 5.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.856493 | | 1 1 | 2 4 | 86 | | -0.347674 | | 1 1 | 3 4 | 87 | | 0.203302 | | 1 1 | 4 4 | 88 | | -0.220562 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040889 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.045542 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040889 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.045542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196417 Printed all double excitations greater than 0.037687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.325479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410732322 6.5599363446 2 0.3185208826 8.6673941148 3 0.3247214733 8.8361207718 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.060756013679793 @@ 2 2 -106.983308363315857 @@ 2 3 -106.977107772571998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8496 % Double Excitation Contribution : 9.1504 % ||T1||/||T2|| : 3.1509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.841149 | | 1 2 | 2 1 | 62 | | -0.335008 | | 1 2 | 4 1 | 64 | | -0.207073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066833 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.088676 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073767 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.100964 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190630 Printed all double excitations greater than 0.060499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3860 % Double Excitation Contribution : 8.6140 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.791790 | | 2 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061759 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.085035 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059989 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083677 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5753 % Double Excitation Contribution : 8.4247 % ||T1||/||T2|| : 3.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.272547 | | 1 2 | 2 1 | 62 | | 0.756372 | | 1 2 | 3 1 | 63 | | 0.418580 | | 1 2 | 4 1 | 64 | | 0.196923 | | 1 2 | 6 1 | 66 | | -0.205082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.059596 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.090387 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064188 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.076966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191390 Printed all double excitations greater than 0.058051 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= 0.324721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241073 6.559939 2 0.318520 8.667379 3 0.324721 8.836097 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 -106.977108647409153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8496 % Double Excitation Contribution : 9.1504 % ||T1||/||T2|| : 3.1509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.841148 | | 1 2 | 2 1 | 62 | | -0.335010 | | 1 2 | 4 1 | 64 | | -0.207073 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066833 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.088676 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073767 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.100964 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190630 Printed all double excitations greater than 0.060499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3860 % Double Excitation Contribution : 8.6140 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.791790 | | 2 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061759 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.085035 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059989 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083677 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5753 % Double Excitation Contribution : 8.4247 % ||T1||/||T2|| : 3.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.272548 | | 1 2 | 2 1 | 62 | | 0.756371 | | 1 2 | 3 1 | 63 | | 0.418581 | | 1 2 | 4 1 | 64 | | 0.196923 | | 1 2 | 6 1 | 66 | | -0.205082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.059596 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.090387 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064188 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.076966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191390 Printed all double excitations greater than 0.058051 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= 0.318520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241087 6.560305 2 0.318532 8.667700 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.983297125938336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8753 % Double Excitation Contribution : 9.1247 % ||T1||/||T2|| : 3.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.841272 | | 1 2 | 2 1 | 62 | | -0.335055 | | 1 2 | 4 1 | 64 | | -0.207091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066645 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.088488 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073607 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.100794 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4092 % Double Excitation Contribution : 8.5908 % ||T1||/||T2|| : 3.2620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.791941 | | 2 1 | 2 4 | 47 | | -0.480010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061599 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.084870 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059822 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083512 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | 0.061063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191216 Printed all double excitations greater than 0.058620 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241240 6.564469 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241240 6.564470 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.060589399008350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1404 % Double Excitation Contribution : 8.8596 % ||T1||/||T2|| : 3.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.842535 | | 1 2 | 2 1 | 62 | | -0.335578 | | 1 2 | 4 1 | 64 | | -0.207361 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064649 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.086492 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.071947 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.099053 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.067673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.190935 Printed all double excitations greater than 0.059530 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.321524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2395503743 6.5184972735 2 0.3168087397 8.6208043363 3 0.3213627907 8.7447263682 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.062278871566861 @@ 2 2 -106.985020506225283 @@ 2 3 -106.980466455207221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7209 % Double Excitation Contribution (+/-): 0.9487 % / 2.3304 % ||T1||/||T2|| : 5.4310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.857266 | | 1 2 | 2 1 | 62 | | -0.359540 | | 1 2 | 4 1 | 64 | | -0.228916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.040703 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.045137 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.050503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196694 Printed all double excitations greater than 0.036217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution (+/-): 0.9921 % / 2.1714 % ||T1||/||T2|| : 5.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.804160 | | 2 1 | 2 4 | 47 | | -0.503044 | | 2 1 | 3 4 | 48 | | 0.201273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042283 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038413 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0207 % Double Excitation Contribution (+/-): 0.8501 % / 2.1292 % ||T1||/||T2|| : 5.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.305565 | | 1 2 | 2 1 | 62 | | 0.753369 | | 1 2 | 3 1 | 63 | | 0.430585 | | 1 2 | 4 1 | 64 | | 0.219383 | | 1 2 | 6 1 | 66 | | -0.237017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042360 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034521 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= 0.321363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239549 6.518449 2 0.316807 8.620758 3 0.321361 8.744682 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.980468076325835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7209 % Double Excitation Contribution (+/-): 0.9487 % / 2.3304 % ||T1||/||T2|| : 5.4310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.857266 | | 1 2 | 2 1 | 62 | | -0.359539 | | 1 2 | 4 1 | 64 | | -0.228916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.040703 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.045137 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.050503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196694 Printed all double excitations greater than 0.036217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution (+/-): 0.9921 % / 2.1714 % ||T1||/||T2|| : 5.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.804160 | | 2 1 | 2 4 | 47 | | -0.503044 | | 2 1 | 3 4 | 48 | | 0.201273 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042283 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038413 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0207 % Double Excitation Contribution (+/-): 0.8501 % / 2.1292 % ||T1||/||T2|| : 5.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.305564 | | 1 2 | 2 1 | 62 | | 0.753370 | | 1 2 | 3 1 | 63 | | 0.430585 | | 1 2 | 4 1 | 64 | | 0.219384 | | 1 2 | 6 1 | 66 | | -0.237017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042360 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034521 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= 0.316807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239567 6.518949 2 0.316820 8.621123 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.985008806969020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7280 % Double Excitation Contribution (+/-): 0.9464 % / 2.3256 % ||T1||/||T2|| : 5.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.857304 | | 1 2 | 2 1 | 62 | | -0.359547 | | 1 2 | 4 1 | 64 | | -0.228907 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.040640 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.045074 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.050445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8429 % Double Excitation Contribution (+/-): 0.9898 % / 2.1673 % ||T1||/||T2|| : 5.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.804208 | | 2 1 | 2 4 | 47 | | -0.503049 | | 2 1 | 3 4 | 48 | | 0.201258 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042226 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038356 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035536 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239663 6.521564 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.062166170336724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8394 % Double Excitation Contribution (+/-): 0.9074 % / 2.2533 % ||T1||/||T2|| : 5.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.857610 | | 1 2 | 2 1 | 62 | | -0.360082 | | 1 2 | 4 1 | 64 | | -0.229367 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.039528 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.044029 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.049506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035556 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18518 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.325479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410732322 6.5599363446 2 0.3185208826 8.6673941148 3 0.3247214733 8.8361207718 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.060756013679793 @@ 3 2 -106.983308363315857 @@ 3 3 -106.977107772571998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8496 % Double Excitation Contribution : 9.1504 % ||T1||/||T2|| : 3.1509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.841149 | | 1 3 | 2 1 | 68 | | -0.335008 | | 1 3 | 4 1 | 70 | | -0.207073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073767 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.100964 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067741 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066833 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.088676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190630 Printed all double excitations greater than 0.060499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3860 % Double Excitation Contribution : 8.6140 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.791790 | | 3 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059989 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083677 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061759 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.085035 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5753 % Double Excitation Contribution : 8.4247 % ||T1||/||T2|| : 3.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.272547 | | 1 3 | 2 1 | 68 | | 0.756372 | | 1 3 | 3 1 | 69 | | 0.418580 | | 1 3 | 4 1 | 70 | | 0.196923 | | 1 3 | 6 1 | 72 | | -0.205082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.076966 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.059596 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.090387 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191390 Printed all double excitations greater than 0.058051 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= 0.324721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241073 6.559939 2 0.318520 8.667379 3 0.324721 8.836097 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 -106.977108647409153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8496 % Double Excitation Contribution : 9.1504 % ||T1||/||T2|| : 3.1509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.841148 | | 1 3 | 2 1 | 68 | | -0.335010 | | 1 3 | 4 1 | 70 | | -0.207073 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073767 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.100964 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067741 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066833 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.088676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.190630 Printed all double excitations greater than 0.060499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3860 % Double Excitation Contribution : 8.6140 % ||T1||/||T2|| : 3.2572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.791790 | | 3 1 | 2 4 | 47 | | -0.480022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059989 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083677 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061759 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.085035 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.191192 Printed all double excitations greater than 0.058699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5753 % Double Excitation Contribution : 8.4247 % ||T1||/||T2|| : 3.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.272548 | | 1 3 | 2 1 | 68 | | 0.756371 | | 1 3 | 3 1 | 69 | | 0.418581 | | 1 3 | 4 1 | 70 | | 0.196923 | | 1 3 | 6 1 | 72 | | -0.205082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.076966 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.059596 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.090387 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.191390 Printed all double excitations greater than 0.058051 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= 0.318520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241087 6.560305 2 0.318532 8.667700 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.983297125938336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8753 % Double Excitation Contribution : 9.1247 % ||T1||/||T2|| : 3.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.841272 | | 1 3 | 2 1 | 68 | | -0.335055 | | 1 3 | 4 1 | 70 | | -0.207091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073607 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.100794 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067734 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066645 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.088488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4092 % Double Excitation Contribution : 8.5908 % ||T1||/||T2|| : 3.2620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.791941 | | 3 1 | 2 4 | 47 | | -0.480010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059822 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083512 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061599 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.084870 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | 0.061063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.191216 Printed all double excitations greater than 0.058620 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241240 6.564469 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.241240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241240 6.564470 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.060589399008350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1404 % Double Excitation Contribution : 8.8596 % ||T1||/||T2|| : 3.2074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.842535 | | 1 3 | 2 1 | 68 | | -0.335578 | | 1 3 | 4 1 | 70 | | -0.207361 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.071947 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.099053 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.067673 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064649 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.086492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.190935 Printed all double excitations greater than 0.059530 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 36942 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.321524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2395503743 6.5184972735 2 0.3168087397 8.6208043363 3 0.3213627907 8.7447263682 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.062278871566861 @@ 3 2 -106.985020506225283 @@ 3 3 -106.980466455207221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7209 % Double Excitation Contribution (+/-): 0.9487 % / 2.3304 % ||T1||/||T2|| : 5.4310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.857266 | | 1 3 | 2 1 | 68 | | -0.359540 | | 1 3 | 4 1 | 70 | | -0.228916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.050503 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.045137 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.040703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196694 Printed all double excitations greater than 0.036217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution (+/-): 0.9921 % / 2.1714 % ||T1||/||T2|| : 5.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.804160 | | 3 1 | 2 4 | 47 | | -0.503044 | | 3 1 | 3 4 | 48 | | 0.201273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042394 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042283 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0207 % Double Excitation Contribution (+/-): 0.8501 % / 2.1292 % ||T1||/||T2|| : 5.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.305565 | | 1 3 | 2 1 | 68 | | 0.753369 | | 1 3 | 3 1 | 69 | | 0.430585 | | 1 3 | 4 1 | 70 | | 0.219383 | | 1 3 | 6 1 | 72 | | -0.237017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038507 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034521 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= 0.321363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239549 6.518449 2 0.316807 8.620758 3 0.321361 8.744682 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.980468076325835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7209 % Double Excitation Contribution (+/-): 0.9487 % / 2.3304 % ||T1||/||T2|| : 5.4310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.857266 | | 1 3 | 2 1 | 68 | | -0.359539 | | 1 3 | 4 1 | 70 | | -0.228916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.050503 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.045137 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.040703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.196694 Printed all double excitations greater than 0.036217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution (+/-): 0.9921 % / 2.1714 % ||T1||/||T2|| : 5.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.804160 | | 3 1 | 2 4 | 47 | | -0.503044 | | 3 1 | 3 4 | 48 | | 0.201273 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042394 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042283 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0207 % Double Excitation Contribution (+/-): 0.8501 % / 2.1292 % ||T1||/||T2|| : 5.7066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.305564 | | 1 3 | 2 1 | 68 | | 0.753370 | | 1 3 | 3 1 | 69 | | 0.430585 | | 1 3 | 4 1 | 70 | | 0.219384 | | 1 3 | 6 1 | 72 | | -0.237017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038507 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196998 Printed all double excitations greater than 0.034521 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= 0.316807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239567 6.518949 2 0.316820 8.621123 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.985008806969006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7280 % Double Excitation Contribution (+/-): 0.9464 % / 2.3256 % ||T1||/||T2|| : 5.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.857304 | | 1 3 | 2 1 | 68 | | -0.359547 | | 1 3 | 4 1 | 70 | | -0.228907 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.050445 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.045074 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.040640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8429 % Double Excitation Contribution (+/-): 0.9898 % / 2.1673 % ||T1||/||T2|| : 5.5385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.804208 | | 3 1 | 2 4 | 47 | | -0.503049 | | 3 1 | 3 4 | 48 | | 0.201258 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.042336 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.042226 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196818 Printed all double excitations greater than 0.035536 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.239567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239663 6.521564 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.062166170336724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8394 % Double Excitation Contribution (+/-): 0.9074 % / 2.2533 % ||T1||/||T2|| : 5.5353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.857610 | | 1 3 | 2 1 | 68 | | -0.360082 | | 1 3 | 4 1 | 70 | | -0.229367 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.049506 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.044029 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.039528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.196814 Printed all double excitations greater than 0.035556 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.386357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036923732 8.2638898495 2 0.3050781365 8.3015983862 3 0.3848954785 10.4735387470 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.998136872671495 @@ 4 2 -106.996751109401444 @@ 4 3 -106.916933767365819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2504 % Double Excitation Contribution : 8.7496 % ||T1||/||T2|| : 3.2294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.564016 | | 2 3 | 2 1 | 41 | | -0.332870 | | 3 2 | 1 1 | 25 | | 0.564016 | | 3 2 | 2 1 | 26 | | -0.332870 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066815 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059797 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.059797 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.066815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.191050 Printed all double excitations greater than 0.059159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4532 % Double Excitation Contribution : 8.5468 % ||T1||/||T2|| : 3.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.566220 | | 2 3 | 2 1 | 41 | | 0.331335 | | 3 2 | 1 1 | 25 | | 0.566223 | | 3 2 | 2 1 | 26 | | -0.331337 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066471 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059999 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.059999 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.066471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.191262 Printed all double excitations greater than 0.058470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2814 % Double Excitation Contribution : 8.7186 % ||T1||/||T2|| : 3.2357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.357316 | | 2 3 | 2 1 | 41 | | 0.548565 | | 3 2 | 1 1 | 25 | | 0.357411 | | 3 2 | 2 1 | 26 | | 0.548713 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.063137 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.063153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.191083 Printed all double excitations greater than 0.059055 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= 0.384895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303696 8.263979 2 0.305083 8.301722 3 0.384900 10.473671 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.916928889886861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2548 % Double Excitation Contribution : 8.7452 % ||T1||/||T2|| : 3.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.564033 | | 2 3 | 2 1 | 41 | | -0.332876 | | 3 2 | 1 1 | 25 | | 0.564034 | | 3 2 | 2 1 | 26 | | -0.332876 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066793 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059776 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.059776 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.066793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.191055 Printed all double excitations greater than 0.059144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4582 % Double Excitation Contribution : 8.5418 % ||T1||/||T2|| : 3.2722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.566260 | | 2 3 | 2 1 | 41 | | 0.331307 | | 3 2 | 1 1 | 25 | | 0.566260 | | 3 2 | 2 1 | 26 | | -0.331307 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.066451 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.059976 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.059976 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.066451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.191268 Printed all double excitations greater than 0.058453 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2862 % Double Excitation Contribution : 8.7138 % ||T1||/||T2|| : 3.2367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.357330 | | 2 3 | 2 1 | 41 | | 0.548576 | | 3 2 | 1 1 | 25 | | 0.357424 | | 3 2 | 2 1 | 26 | | 0.548723 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.063119 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.063135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059038 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= 0.305083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303769 8.265983 2 0.305144 8.303399 Converged root to diff. -0.000062 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.996684928684559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4882 % Double Excitation Contribution : 8.5118 % ||T1||/||T2|| : 3.2785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.564865 | | 2 3 | 2 1 | 41 | | -0.333154 | | 3 2 | 1 1 | 25 | | 0.564865 | | 3 2 | 2 1 | 26 | | -0.333154 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065670 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058518 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.058518 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.065670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191299 Printed all double excitations greater than 0.058350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6979 % Double Excitation Contribution : 8.3021 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.567126 | | 2 3 | 2 1 | 41 | | 0.331541 | | 3 2 | 1 1 | 25 | | 0.567126 | | 3 2 | 2 1 | 26 | | -0.331541 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065316 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058705 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.058705 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.065316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057627 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303769 8.265978 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.998060133265938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4916 % Double Excitation Contribution : 8.5084 % ||T1||/||T2|| : 3.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.564869 | | 2 3 | 2 1 | 41 | | -0.333162 | | 3 2 | 1 1 | 25 | | 0.564869 | | 3 2 | 2 1 | 26 | | -0.333162 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065649 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058498 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.058498 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.065649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191302 Printed all double excitations greater than 0.058338 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.385174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3013572010 8.2003465815 2 0.3048367448 8.2950297849 3 0.3840207590 10.4497364188 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.000472044871927 @@ 4 2 -106.996992501064469 @@ 4 3 -106.917808486856046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1474 % Double Excitation Contribution (+/-): 0.6901 % / 2.1626 % ||T1||/||T2|| : 5.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572458 | | 2 3 | 2 1 | 41 | | -0.349640 | | 3 2 | 1 1 | 25 | | 0.572458 | | 3 2 | 2 1 | 26 | | -0.349640 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007174 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007174 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007748 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007846 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007846 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007748 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008067 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010287 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017669 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023391 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033489 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017015 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016592 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007769 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023258 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007983 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009310 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010345 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011706 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.008294 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012156 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011655 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016461 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009625 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007445 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008916 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008281 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010065 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.014281 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015327 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010396 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011617 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016486 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.018206 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009970 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011302 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007705 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008957 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009993 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011938 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009987 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012127 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016592 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007769 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023258 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007937 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011334 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.008294 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012156 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016461 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009625 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008916 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010065 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.016128 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011334 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021229 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024474 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029631 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011569 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014867 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011283 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013473 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015165 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018251 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007937 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008067 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.016128 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021229 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.029631 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014867 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009693 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013585 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.019058 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010658 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010595 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013190 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.014281 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015327 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010396 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011617 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016486 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.018206 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009970 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011302 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007705 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008957 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009993 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011938 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009987 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012127 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009693 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013585 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.019058 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010658 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010595 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013190 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010287 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013473 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018251 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017669 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023391 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.033489 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017015 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007983 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009310 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010345 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011706 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024474 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011655 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011283 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007445 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011569 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015165 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.006756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0261 % Double Excitation Contribution (+/-): 0.7250 % / 2.2488 % ||T1||/||T2|| : 5.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.582648 | | 2 3 | 2 1 | 41 | | 0.341488 | | 3 2 | 1 1 | 25 | | 0.582647 | | 3 2 | 2 1 | 26 | | -0.341488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.034517 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8290 % Double Excitation Contribution (+/-): 0.9079 % / 2.2631 % ||T1||/||T2|| : 5.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.380104 | | 2 3 | 2 1 | 41 | | 0.554771 | | 3 2 | 1 1 | 25 | | 0.380090 | | 3 2 | 2 1 | 26 | | 0.554749 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007496 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007596 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007597 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007497 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012397 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016519 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023609 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011201 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010689 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016416 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009999 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.013163 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.014697 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009355 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010454 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.015859 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.017953 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016686 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019386 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.024106 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.027831 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008062 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.014459 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011010 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013395 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014194 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017227 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008062 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009960 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010233 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008299 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009165 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010662 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011589 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007163 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007971 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007334 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008610 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007691 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010690 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016417 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007705 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.010063 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.012202 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028859 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016687 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019387 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.027833 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.014460 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013396 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017228 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011505 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028858 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015633 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020501 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021328 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012159 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009684 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007291 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008450 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011056 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013159 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009319 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010721 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007917 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009172 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.009387 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.011325 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.010063 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.012201 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011505 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015634 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021329 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009684 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010000 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017387 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021783 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.031644 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.016420 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016283 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007378 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022103 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009960 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010233 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008299 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009164 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010662 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011589 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007163 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007971 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007333 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008610 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007690 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007705 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017387 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021782 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.031643 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.016419 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016282 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007378 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022102 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008450 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013160 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012398 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016519 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023610 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011201 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.013164 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.014698 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009356 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010455 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.015860 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.017954 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009319 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010722 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007917 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009172 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.009388 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.011325 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020502 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.024107 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007291 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011010 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012159 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008062 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011056 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014194 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.007123 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= 0.384021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301346 8.200041 2 0.304825 8.294722 3 0.384009 10.449407 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.917820591877543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1474 % Double Excitation Contribution (+/-): 0.6901 % / 2.1626 % ||T1||/||T2|| : 5.8357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572465 | | 2 3 | 2 1 | 41 | | -0.349631 | | 3 2 | 1 1 | 25 | | 0.572465 | | 3 2 | 2 1 | 26 | | -0.349631 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007174 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007174 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007748 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007846 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007846 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007748 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008067 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010287 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017669 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023391 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033489 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017015 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016592 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007769 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023259 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007983 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009309 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010344 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011706 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.008293 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012156 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011654 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016460 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009624 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007445 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008916 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008281 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010065 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.014281 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015327 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010396 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011617 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016486 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.018206 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009970 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011302 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007705 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008957 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009993 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011938 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009987 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012127 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016592 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007769 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023259 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007936 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011335 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.008293 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012156 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016460 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009624 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008916 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010065 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.016128 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011335 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021229 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024474 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029631 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011569 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014867 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011283 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013473 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015165 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018251 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007936 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008067 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.016128 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021229 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.029631 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014867 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009693 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013585 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.019058 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010658 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010595 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013190 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.014281 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015327 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010396 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011617 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016486 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.018206 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009970 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011302 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007705 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008957 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009993 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011938 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009987 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012127 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009693 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013585 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.019058 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010658 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010595 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013190 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010287 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013473 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018251 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017669 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023391 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.033489 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017015 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007983 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009309 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010344 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011706 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.024474 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011654 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011283 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007445 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011569 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015165 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197127 Printed all double excitations greater than 0.006756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0261 % Double Excitation Contribution (+/-): 0.7250 % / 2.2488 % ||T1||/||T2|| : 5.7119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.582648 | | 2 3 | 2 1 | 41 | | 0.341488 | | 3 2 | 1 1 | 25 | | 0.582647 | | 3 2 | 2 1 | 26 | | -0.341488 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.034517 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.034490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8290 % Double Excitation Contribution (+/-): 0.9079 % / 2.2631 % ||T1||/||T2|| : 5.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.380093 | | 2 3 | 2 1 | 41 | | 0.554778 | | 3 2 | 1 1 | 25 | | 0.380078 | | 3 2 | 2 1 | 26 | | 0.554756 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007496 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | 0.007596 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | -0.007597 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007497 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012397 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016518 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023608 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.011200 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010689 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016416 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009999 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.013163 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.014697 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009355 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.010454 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.015859 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.017953 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016686 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019386 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.024106 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.027832 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008062 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.014459 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011010 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013396 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014194 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017228 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008062 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.009960 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010233 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008299 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.009165 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010662 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011589 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007163 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007971 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007333 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008610 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.007690 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010689 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016416 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007706 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.010064 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.012202 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028859 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016687 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019387 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.027833 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.014460 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013396 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017228 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011505 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028858 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015633 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.020501 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.021328 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012159 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.009684 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007291 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008450 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011055 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013159 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009319 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010721 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007917 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009172 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.009387 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.011325 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.010063 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.012202 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011505 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015633 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.021329 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.009684 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010000 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.017388 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021783 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.031644 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.016420 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016283 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007378 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022103 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.009959 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010232 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008298 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.009164 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.010662 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.011589 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007163 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007971 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007333 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.008610 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007690 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007705 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.017387 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021782 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.031643 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.016419 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016282 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007378 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022102 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008450 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013160 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012398 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016519 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023609 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.011201 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.013164 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.014698 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.009356 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.010455 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.015860 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.017954 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009319 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010722 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007918 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009172 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.009388 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.011325 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.020501 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.024107 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007291 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011010 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012159 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008062 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011056 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014194 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.196803 Printed all double excitations greater than 0.007123 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= 0.304825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301386 8.201141 2 0.304885 8.296339 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.996944394614431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2368 % Double Excitation Contribution (+/-): 0.6671 % / 2.0961 % ||T1||/||T2|| : 5.9321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572730 | | 2 3 | 2 1 | 41 | | -0.349748 | | 3 2 | 1 1 | 25 | | 0.572730 | | 3 2 | 2 1 | 26 | | -0.349748 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007167 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007167 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007734 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007836 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007836 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007734 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008009 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006672 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010280 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017112 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022786 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032877 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016709 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016477 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007733 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023208 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007751 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009099 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010181 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011555 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007961 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011819 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011371 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016128 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009456 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007375 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008842 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008256 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010038 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.013812 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.014902 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010157 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011377 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016177 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017918 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009846 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011185 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007639 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008888 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009969 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011912 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009970 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012106 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016477 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007733 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023208 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007919 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.010926 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007961 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011819 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016128 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009456 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008842 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010038 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015488 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.010926 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020541 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023818 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028951 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011269 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014527 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011162 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013349 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015119 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018201 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007919 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008009 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015488 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020541 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028951 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014527 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009396 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013276 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018750 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010502 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010527 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013161 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.013812 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.014902 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010157 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011377 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016177 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.017918 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009846 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011185 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007639 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008888 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009969 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011912 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009970 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012106 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009396 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013276 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018750 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010502 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010527 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013161 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006672 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010280 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013349 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018201 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017112 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022786 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032877 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016709 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007751 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009099 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010181 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011555 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023818 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011371 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011162 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007375 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011269 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015119 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.006649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1171 % Double Excitation Contribution (+/-): 0.7007 % / 2.1822 % ||T1||/||T2|| : 5.8041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.583056 | | 2 3 | 2 1 | 41 | | 0.341474 | | 3 2 | 1 1 | 25 | | 0.583056 | | 3 2 | 2 1 | 26 | | -0.341474 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007320 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007320 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007906 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007906 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007906 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007906 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008178 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006810 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010470 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.018287 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023817 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033902 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.017241 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016875 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007913 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023714 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007628 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008942 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009992 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011318 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007888 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011778 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011644 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015906 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009411 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007643 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008669 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008342 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009693 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.014119 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.015212 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.010360 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.011626 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.016490 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.018250 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.010038 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.011393 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.007758 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009042 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010162 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.012132 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010134 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012309 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.016875 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007913 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023714 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007724 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011562 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007888 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011778 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015906 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009411 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008669 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009693 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015897 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011562 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021062 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024921 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029630 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011789 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014843 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011671 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013579 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015697 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018483 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007724 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008178 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015897 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021062 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029630 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.014843 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010643 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.013895 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018908 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.010570 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010439 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012945 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.014119 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015212 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010360 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011626 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016490 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.018250 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010038 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011393 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007758 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009042 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.010162 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.012132 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.010134 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012309 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010643 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013895 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018908 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010570 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010439 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012945 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006810 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010470 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013579 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018483 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.018287 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023817 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033902 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.017241 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.007628 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008942 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009992 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.011318 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024921 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011644 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011671 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007643 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011789 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015697 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.006792 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.301386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.301384 8.201067 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.000445569854890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2399 % Double Excitation Contribution (+/-): 0.6663 % / 2.0938 % ||T1||/||T2|| : 5.9356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.572747 | | 2 3 | 2 1 | 41 | | -0.349746 | | 3 2 | 1 1 | 25 | | 0.572747 | | 3 2 | 2 1 | 26 | | -0.349746 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007166 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007166 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007734 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007835 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007835 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007734 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008006 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006670 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010278 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017089 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022758 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032847 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.016698 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016474 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007732 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023206 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007746 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.009093 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.010177 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011550 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007957 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011813 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011359 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.016121 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009453 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007372 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008841 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008255 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.010039 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.013795 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.014885 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.010144 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.011364 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016164 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017905 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009840 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011178 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.007634 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.008883 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009967 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011910 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009968 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012104 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016474 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007732 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023206 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007919 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.010910 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007957 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011813 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.016121 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009453 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008841 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.010039 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015467 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.010910 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020520 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023789 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028926 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.011258 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.014517 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011158 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013346 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015116 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018199 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.007919 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008006 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015467 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020520 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028926 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.014517 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009390 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013267 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018741 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.010497 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010527 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013163 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.013795 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.014885 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.010144 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.011364 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.016164 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.017905 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009840 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011178 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.007634 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.008883 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009967 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.011910 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.009968 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.012104 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009390 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013267 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018741 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.010497 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010527 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013163 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006670 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010278 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013346 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.018199 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017089 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022758 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032847 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.016698 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007746 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.009093 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.010177 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011550 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023789 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011359 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011158 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007372 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.011258 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.015116 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.006645 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9810776771 Total MP2 energy: -107.2933042834 Total CC2 energy: -107.2976986274 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2184862 | 5.94531 | 47952.174 | 91.96 | | ^1A1 | 2 | 0.2735839 | 7.44460 | 60044.723 | 92.39 | | ^1A1 | 3 | 0.2793533 | 7.60159 | 61310.966 | 91.21 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2175037 | 5.91858 | 47736.543 | 96.78 | | ^3A1 | 2 | 0.2686849 | 7.31129 | 58969.515 | 97.41 | | ^3A1 | 3 | 0.2722694 | 7.40883 | 59756.230 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2086670 | 5.67812 | 45797.118 | 91.84 | | ^1B1 | 2 | 0.2845193 | 7.74216 | 62444.762 | 92.10 | | ^1B1 | 3 | 0.2919121 | 7.94333 | 64067.297 | 92.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2082059 | 5.66557 | 45695.909 | 97.03 | | ^3B1 | 2 | 0.2835159 | 7.71486 | 62224.555 | 96.96 | | ^3B1 | 3 | 0.2894075 | 7.87518 | 63517.608 | 97.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2086670 | 5.67812 | 45797.118 | 91.84 | | ^1B2 | 2 | 0.2845193 | 7.74216 | 62444.762 | 92.10 | | ^1B2 | 3 | 0.2919121 | 7.94333 | 64067.297 | 92.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2082059 | 5.66557 | 45695.909 | 97.03 | | ^3B2 | 2 | 0.2835159 | 7.71486 | 62224.555 | 96.96 | | ^3B2 | 3 | 0.2894075 | 7.87518 | 63517.608 | 97.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2735836 | 7.44459 | 60044.650 | 91.98 | | ^1A2 | 2 | 0.2748599 | 7.47932 | 60324.776 | 92.25 | | ^1A2 | 3 | 0.3494349 | 9.50861 | 76692.101 | 91.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2722719 | 7.40889 | 59756.769 | 97.25 | | ^3A2 | 2 | 0.2745633 | 7.47125 | 60259.674 | 97.12 | | ^3A2 | 3 | 0.3487437 | 9.48980 | 76540.400 | 96.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0792124437 2 ^1A1 -107.0241147389 3 ^1A1 -107.0183453068 1 ^3A1 -107.0801949334 2 ^3A1 -107.0290137459 3 ^3A1 -107.0254292074 1 ^1B1 -107.0890316021 2 ^1B1 -107.0131793535 3 ^1B1 -107.0057865405 1 ^3B1 -107.0894927447 2 ^3B1 -107.0141826896 3 ^3B1 -107.0082911102 1 ^1B2 -107.0890316021 2 ^1B2 -107.0131793535 3 ^1B2 -107.0057865405 1 ^3B2 -107.0894927447 2 ^3B2 -107.0141826896 3 ^3B2 -107.0082911102 1 ^1A2 -107.0241150713 2 ^1A2 -107.0228387222 3 ^1A2 -106.9482637012 1 ^3A2 -107.0254267505 2 ^3A2 -107.0231353477 3 ^3A2 -106.9489549034 Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2976986274 Total CCSD energy: -107.2928165634 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2589711 | 7.04696 | 56837.575 | 95.32 | | ^1A1 | 2 | 0.3047215 | 8.29189 | 66878.636 | 95.24 | | ^1A1 | 3 | 0.3212180 | 8.74079 | 70499.212 | 95.08 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2564418 | 6.97814 | 56282.470 | 98.35 | | ^3A1 | 2 | 0.2957081 | 8.04663 | 64900.430 | 98.59 | | ^3A1 | 3 | 0.3014545 | 8.20300 | 66161.621 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2438541 | 6.63561 | 53519.784 | 95.11 | | ^1B1 | 2 | 0.3212073 | 8.74050 | 70496.862 | 95.35 | | ^1B1 | 3 | 0.3254794 | 8.85674 | 71434.462 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2413854 | 6.56843 | 52977.960 | 98.39 | | ^3B1 | 2 | 0.3188016 | 8.67503 | 69968.867 | 98.43 | | ^3B1 | 3 | 0.3215242 | 8.74912 | 70566.413 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2438541 | 6.63561 | 53519.784 | 95.11 | | ^1B2 | 2 | 0.3212073 | 8.74050 | 70496.862 | 95.35 | | ^1B2 | 3 | 0.3254794 | 8.85674 | 71434.462 | 95.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2413854 | 6.56843 | 52977.960 | 98.39 | | ^3B2 | 2 | 0.3188016 | 8.67503 | 69968.867 | 98.43 | | ^3B2 | 3 | 0.3215242 | 8.74912 | 70566.413 | 98.45 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3047207 | 8.29187 | 66878.472 | 95.06 | | ^1A2 | 2 | 0.3060042 | 8.32680 | 67160.166 | 95.31 | | ^1A2 | 3 | 0.3863565 | 10.51330 | 84795.459 | 95.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3014522 | 8.20293 | 66161.107 | 98.50 | | ^3A2 | 2 | 0.3055455 | 8.31432 | 67059.483 | 98.43 | | ^3A2 | 3 | 0.3851743 | 10.48113 | 84535.984 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0338455127 2 ^1A1 -106.9880950758 3 ^1A1 -106.9715985168 1 ^3A1 -107.0363747574 2 ^3A1 -106.9971084447 3 ^3A1 -106.9913620332 1 ^1B1 -107.0489624840 2 ^1B1 -106.9716092229 3 ^1B1 -106.9673372018 1 ^3B1 -107.0514312131 2 ^3B1 -106.9740149463 3 ^3B1 -106.9712923248 1 ^1B2 -107.0489624840 2 ^1B2 -106.9716092229 3 ^1B2 -106.9673372018 1 ^3B2 -107.0514312131 2 ^3B2 -106.9740149463 3 ^3B2 -106.9712923248 1 ^1A2 -106.9880958225 2 ^1A2 -106.9868123302 3 ^1A2 -106.9064600216 1 ^3A2 -106.9913643778 2 ^3A2 -106.9872710749 3 ^3A2 -106.9076422757 Total SCF energy: -106.9810776771 Total RSTAR energy: -107.2928165634 Total CC3 energy: -107.3018292459 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2544555 | 6.92409 | 55846.520 | 91.00 | | ^1A1 | 2 | 0.3037678 | 8.26594 | 66669.333 | 91.89 | | ^1A1 | 3 | 0.3168617 | 8.62225 | 69543.102 | 90.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2526760 | 6.87566 | 55455.961 | 96.45 | | ^3A1 | 2 | 0.2965438 | 8.06937 | 65083.830 | 97.41 | | ^3A1 | 3 | 0.3013827 | 8.20104 | 66145.859 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2412398 | 6.56447 | 52946.026 | 91.14 | | ^1B1 | 2 | 0.3185321 | 8.66770 | 69909.719 | 91.41 | | ^1B1 | 3 | 0.3247206 | 8.83610 | 71267.933 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2396631 | 6.52156 | 52599.965 | 96.84 | | ^3B1 | 2 | 0.3168204 | 8.62112 | 69534.048 | 96.84 | | ^3B1 | 3 | 0.3213612 | 8.74468 | 70530.624 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2412398 | 6.56447 | 52946.026 | 91.14 | | ^1B2 | 2 | 0.3185321 | 8.66770 | 69909.719 | 91.41 | | ^1B2 | 3 | 0.3247206 | 8.83610 | 71267.933 | 91.58 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2396631 | 6.52156 | 52599.965 | 96.84 | | ^3B2 | 2 | 0.3168204 | 8.62112 | 69534.048 | 96.84 | | ^3B2 | 3 | 0.3213612 | 8.74468 | 70530.624 | 97.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3037691 | 8.26598 | 66669.613 | 91.49 | | ^1A2 | 2 | 0.3051443 | 8.30340 | 66971.436 | 91.70 | | ^1A2 | 3 | 0.3849004 | 10.47367 | 84475.863 | 91.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3013837 | 8.20107 | 66146.071 | 97.24 | | ^3A2 | 2 | 0.3048849 | 8.29634 | 66914.490 | 97.12 | | ^3A2 | 3 | 0.3840087 | 10.44941 | 84280.157 | 96.83 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0473737775 2 ^1A1 -106.9980614091 3 ^1A1 -106.9849675561 1 ^3A1 -107.0491532925 2 ^3A1 -107.0052854933 3 ^3A1 -107.0004465344 1 ^1B1 -107.0605893990 2 ^1B1 -106.9832971259 3 ^1B1 -106.9771086474 1 ^3B1 -107.0621661703 2 ^3B1 -106.9850088070 3 ^3B1 -106.9804680763 1 ^1B2 -107.0605893990 2 ^1B2 -106.9832971259 3 ^1B2 -106.9771086474 1 ^3B2 -107.0621661703 2 ^3B2 -106.9850088070 3 ^3B2 -106.9804680763 1 ^1A2 -106.9980601333 2 ^1A2 -106.9966849287 3 ^1A2 -106.9169288899 1 ^3A2 -107.0004455699 2 ^3A2 -106.9969443946 3 ^3A2 -106.9178205919 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14861.029 1495.493 Date and time (Linux) : Wed Oct 9 17:15:13 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 7 minutes 43 seconds Total wall time used in DALTON: 24 minutes 56 seconds Date and time (Linux) : Wed Oct 9 17:15:13 2019 Host name : nazare072.cluster