************************************************************************ *************** 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 16:49:20 2019 Host name : nazare040.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 2.800 ******************************************************************* *********** 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 0.75515130 Isotope 1 3 : 0.00000000 0.00000000 -2.04484870 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 -2.0448487008 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.248934 0.000000 1.000000 0.000000 IC 11.248934 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 44926.84 MHz ( 1.498598 cm-1) @ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.05 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.18 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383141 -2.508778 -1.594290 -0.715032 -0.181391 -0.106568 Huckel EWMO eigenvalues for symmetry : 2 -0.736844 -0.123156 Huckel EWMO eigenvalues for symmetry : 3 -0.736844 -0.123156 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:49:20 2019 Host name : nazare040.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.36 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -106.872181892 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.974583 @ MULPOP Li 0.86; F -0.86; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.954980769 8.79D-01 -8.28D-02 4 1 1 0 Virial theorem: -V/T = 2.013801 @ MULPOP Li 0.46; F -0.46; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.978185503 8.70D-02 -2.32D-02 4 1 1 0 Virial theorem: -V/T = 2.000270 @ MULPOP Li 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.979138562 2.33D-02 -9.53D-04 4 1 1 0 Virial theorem: -V/T = 1.999406 @ MULPOP Li 0.50; F -0.50; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.979225561 4.35D-03 -8.70D-05 4 1 1 0 Virial theorem: -V/T = 1.999577 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 6 -106.979231118 8.59D-04 -5.56D-06 4 1 1 0 Virial theorem: -V/T = 1.999593 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -106.979231318 1.69D-04 -2.00D-07 4 1 1 0 Virial theorem: -V/T = 1.999592 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -106.979231323 3.89D-05 -5.14D-09 4 1 1 0 Virial theorem: -V/T = 1.999594 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -106.979231324 4.57D-06 -1.68D-10 4 1 1 0 Virial theorem: -V/T = 1.999593 @ MULPOP Li 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -106.979231324 9.99D-07 -2.98D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.979231323509 9.99D-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 -26.11650562 -2.42199066 -1.38727521 -0.50873376 -0.00173968 0.06240923 0.10650043 0.18702841 0.23051175 0.31242538 0.37947636 0.54631609 0.72722105 0.75898707 0.77292726 0.94156269 1.11610008 1.30230884 1.44389372 2.12542236 2.52893639 3.14513451 4.01335220 4.48600140 2 B1 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921 0.72282011 0.75905417 0.93708485 0.95697303 1.26429322 2.76098922 4.33679485 7.54423175 7.54951273 9.18018123 9.42646672 3 B2 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921 0.72282011 0.75905417 0.93708485 0.95697303 1.26429322 2.76098922 4.33679485 7.54423175 7.54951273 9.18018123 9.42646672 4 A2 0.23051175 0.72722105 0.77292726 2.52893639 7.54929356 9.09742150 E(LUMO) : -0.00173968 au (symmetry 1) - E(HOMO) : -0.48341902 au (symmetry 2) ------------------------------------------ gap : 0.48167934 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.539 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.979231323509 @ Nuclear repulsion: 9.642857142857 @ Electronic energy: -116.622088466366 @ Final gradient norm: 0.000000998941 Date and time (Linux) : Wed Oct 9 16:49:20 2019 Host name : nazare040.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.0002 0.9932 -0.0556 -0.0234 -0.0290 -0.0030 -0.0594 2 Li :s 0.0010 -0.0075 0.1948 0.5427 0.2781 0.2660 -0.8770 3 Li :s 0.0020 -0.0212 -0.0176 -0.0792 -0.4504 -0.1265 -1.1890 4 Li :s -0.0004 0.0020 -0.0956 -0.2868 1.0778 0.4056 2.8557 5 Li :pz 0.0051 -0.1529 0.2619 0.7994 -0.2558 0.2716 0.5984 6 Li :pz -0.0028 0.0832 -0.1278 -0.4512 0.0121 -1.0093 0.3689 7 Li :pz -0.0019 0.0581 -0.1017 -0.3120 -0.3252 1.2207 -0.5818 8 Li :dxx -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584 9 Li :dyy -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584 10 Li :dzz 0.0005 -0.0111 0.0119 0.0368 0.0254 0.0482 0.1117 11 Li :dxx -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472 12 Li :dyy -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472 13 Li :dzz -0.0001 0.0045 -0.0079 -0.0518 -0.0328 -0.1308 -0.4475 14 Li :fxxz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110 15 Li :fyyz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110 16 Li :fzzz 0.0002 -0.0011 0.0016 0.0017 0.0001 0.0330 -0.0106 17 F :s 0.9947 -0.0012 -0.0096 -0.0016 -0.0006 0.0024 0.0023 18 F :s -0.0182 0.0314 0.9361 -0.0705 -0.0266 -0.0485 -0.0098 19 F :s 0.0069 -0.0056 0.0064 0.0163 0.0029 -0.0088 -0.0048 20 F :s -0.0029 0.0526 -0.0346 -0.1873 -0.0374 -0.0442 -0.0338 21 F :pz -0.0006 -0.0183 -0.0256 -0.9203 0.0204 -0.0060 -0.0267 22 F :pz -0.0002 -0.0018 -0.0210 -0.0128 -0.0028 -0.0205 -0.0030 23 F :pz 0.0012 -0.0130 0.0145 0.0040 0.0091 0.0581 0.0633 29 F :dzz 0.0029 -0.0019 0.0097 0.0211 0.0016 -0.0050 -0.0044 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0768 -0.0000 0.0444 0.1299 -0.1468 -0.0000 0.0091 2 Li :s 0.7909 -0.0000 -0.1070 -0.2741 -0.0136 -0.0000 -0.0739 3 Li :s 0.4913 0.0000 0.0468 0.3126 0.6060 0.0000 0.1698 4 Li :s -1.5355 0.0000 0.2122 -1.7718 0.9521 0.0000 -0.1867 5 Li :pz -0.9612 0.0000 1.7122 1.3208 3.1007 -0.0000 1.0204 6 Li :pz 1.9891 -0.0000 -2.7857 -1.3659 -3.0433 0.0000 0.1001 7 Li :pz -0.4045 -0.0000 -0.0075 -0.2706 -0.7570 0.0000 -0.5823 8 Li :dxx -0.0727 -0.1212 -0.1360 -0.1273 0.3337 -0.5980 0.0958 9 Li :dyy -0.0727 0.1212 -0.1360 -0.1273 0.3337 0.5980 0.0958 10 Li :dzz -0.0604 0.0000 0.2013 -0.4510 0.0095 -0.0000 -0.1567 11 Li :dxx 0.3933 0.5816 0.2347 0.5626 -0.5869 0.3865 -0.0720 12 Li :dyy 0.3933 -0.5816 0.2347 0.5626 -0.5869 -0.3865 -0.0720 13 Li :dzz -0.2072 0.0000 -0.7582 0.9131 -0.1395 -0.0000 0.4137 14 Li :fxxz -0.0794 -0.0240 0.0702 0.1101 0.1738 0.2886 -0.4887 15 Li :fyyz -0.0794 0.0240 0.0702 0.1101 0.1738 -0.2886 -0.4887 16 Li :fzzz -0.0964 0.0000 0.1264 0.0662 0.2720 -0.0000 0.2299 17 F :s -0.0031 -0.0000 0.0238 -0.0119 0.0106 -0.0000 0.0265 18 F :s -0.0951 0.0000 0.2593 -0.1284 -0.1343 -0.0000 0.1247 19 F :s -0.0404 -0.0000 -0.1085 0.0157 0.0830 -0.0000 -0.0193 20 F :s 0.3461 -0.0000 0.5119 0.0705 -1.2283 0.0000 -0.8543 21 F :pz 0.0702 -0.0000 0.1539 -0.0034 0.2833 0.0000 -0.2113 22 F :pz 0.0689 0.0000 -0.1439 0.0322 -0.1771 -0.0000 0.0367 23 F :pz -0.0474 -0.0000 0.3770 -0.2614 0.3353 -0.0000 -0.0372 24 F :dxx -0.0039 0.0003 -0.0125 0.0032 0.0071 0.0015 -0.0045 25 F :dyy -0.0039 -0.0003 -0.0125 0.0032 0.0071 -0.0015 -0.0045 26 F :dzz -0.0025 -0.0000 -0.0114 0.0010 0.0040 -0.0000 -0.0038 27 F :dxx -0.0250 0.0039 -0.0795 0.0076 0.0623 -0.0044 -0.0155 28 F :dyy -0.0250 -0.0039 -0.0795 0.0076 0.0623 0.0044 -0.0155 29 F :dzz -0.0414 -0.0000 -0.0797 0.0183 0.0835 -0.0000 0.0001 30 F :fxxz -0.0053 -0.0004 0.0097 -0.0022 0.0123 0.0006 -0.0020 31 F :fyyz -0.0053 0.0004 0.0097 -0.0022 0.0123 -0.0006 -0.0020 32 F :fzzz -0.0045 -0.0000 0.0098 -0.0020 0.0124 0.0000 -0.0022 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000 2 Li :px 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000 3 Li :px 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000 4 Li :dxz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000 5 Li :dxz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000 6 Li :fxxx 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041 7 Li :fxyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124 8 Li :fxzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000 9 F :px -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000 10 F :px -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000 11 F :px -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000 13 F :dxz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000 14 F :fxxx -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001 15 F :fxyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003 16 F :fxzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000 Orbital 8 9 10 11 1 Li :px -3.9113 4.4435 -1.2937 -2.0901 2 Li :px 1.4296 -0.9819 0.5551 1.1344 3 Li :px 1.6794 -2.0872 0.5306 0.7886 4 Li :dxz -1.1646 -0.7375 -0.6202 -0.8290 5 Li :dxz 0.2356 0.1176 -0.4625 0.1081 6 Li :fxxx 0.3178 -0.3160 0.0259 0.0635 7 Li :fxyy 0.3178 -0.3160 0.0259 0.0635 8 Li :fxzz -0.5140 -0.8143 -0.5177 -0.3354 9 F :px 0.2905 0.1529 -0.1958 -0.2572 10 F :px 0.0422 0.0200 -1.5675 0.1079 11 F :px 0.8579 0.6199 2.6324 1.1192 12 F :dxz 0.0186 0.0087 0.0091 0.0042 13 F :dxz -0.0271 -0.0454 0.0459 -1.1170 14 F :fxxx -0.0045 -0.0028 0.1054 -0.0148 15 F :fxyy -0.0045 -0.0028 0.1054 -0.0148 16 F :fxzz -0.0036 -0.0007 0.1055 -0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000 2 Li :py 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000 3 Li :py 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000 4 Li :dyz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000 5 Li :dyz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000 6 Li :fxxy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124 7 Li :fyyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041 8 Li :fyzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000 9 F :py -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000 10 F :py -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000 11 F :py -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000 13 F :dyz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000 14 F :fxxy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003 15 F :fyyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001 16 F :fyzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000 Orbital 8 9 10 11 1 Li :py -3.9113 4.4435 -1.2937 -2.0901 2 Li :py 1.4296 -0.9819 0.5551 1.1344 3 Li :py 1.6794 -2.0872 0.5306 0.7886 4 Li :dyz -1.1646 -0.7375 -0.6202 -0.8290 5 Li :dyz 0.2356 0.1176 -0.4625 0.1081 6 Li :fxxy 0.3178 -0.3160 0.0259 0.0635 7 Li :fyyy 0.3178 -0.3160 0.0259 0.0635 8 Li :fyzz -0.5140 -0.8143 -0.5177 -0.3354 9 F :py 0.2905 0.1529 -0.1958 -0.2572 10 F :py 0.0422 0.0200 -1.5675 0.1079 11 F :py 0.8579 0.6199 2.6324 1.1192 12 F :dyz 0.0186 0.0087 0.0091 0.0042 13 F :dyz -0.0271 -0.0454 0.0459 -1.1170 14 F :fxxy -0.0045 -0.0028 0.1054 -0.0148 15 F :fyyy -0.0045 -0.0028 0.1054 -0.0148 16 F :fyzz -0.0036 -0.0007 0.1055 -0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2424 1.1960 0.8276 -0.1656 0.0459 0.0576 2 Li :dxy 1.1632 -0.7730 -0.4784 0.0345 -0.0264 -0.0094 3 Li :fxyz -0.0480 -0.5771 0.8139 -0.2513 0.0327 0.0907 4 F :dxy 0.0006 -0.0031 0.0098 -0.0103 -0.0242 1.1654 5 F :dxy 0.0078 0.0088 0.0106 1.0418 0.0019 -0.6100 6 F :fxyz -0.0008 -0.0012 0.0005 -0.0012 1.0008 0.0256 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:49:20 2019 Host name : nazare040.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 : -107.2910251939401576 Iter. 1: Coupled cluster CC2 energy : -107.2908497542837551 Iter. 2: Coupled cluster CC2 energy : -107.2941797538550617 Iter. 3: Coupled cluster CC2 energy : -107.2953811204802435 Iter. 4: Coupled cluster CC2 energy : -107.2952473327270155 Iter. 5: Coupled cluster CC2 energy : -107.2952256752538460 Iter. 6: Coupled cluster CC2 energy : -107.2952587148979262 Iter. 7: Coupled cluster CC2 energy : -107.2952622651618810 Iter. 8: Coupled cluster CC2 energy : -107.2952605798714245 Iter. 9: Coupled cluster CC2 energy : -107.2952606321031652 Iter. 10: Coupled cluster CC2 energy : -107.2952605379228856 Iter. 11: Coupled cluster CC2 energy : -107.2952605202224134 Iter. 12: Coupled cluster CC2 energy : -107.2952605166877333 CC2 energy converged to within 0.10D-07 is -107.295260516688 Final 2-norm of the CC vector function: 2.31081369D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9792313235 Total MP2 energy: -107.2910251939 Total CC2 energy: -107.2952605167 +--------------------------------------------+ ! 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.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2237661464 6.0889865837 2 0.2820240875 7.6742658017 3 0.2881717902 7.8415533007 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.071494370256275 @@ 1 2 -107.013236429176530 @@ 1 3 -107.007088726522568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0828 % Double Excitation Contribution : 7.9172 % ||T1||/||T2|| : 3.4104 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 | | 0.863929 | | 1 1 | 2 4 | 86 | | 0.305215 | | 1 1 | 3 4 | 87 | | -0.207790 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.062442 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063159 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081445 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.057914 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063159 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081445 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.057914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191920 Printed all double excitations greater than 0.056275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5491 % Double Excitation Contribution : 7.4509 % ||T1||/||T2|| : 3.5244 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 | | 0.601437 | | 2 2 | 2 1 | 114 | | -0.292593 | | 3 3 | 1 1 | 128 | | -0.601437 | | 3 3 | 2 1 | 129 | | 0.292593 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064873 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.068673 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064873 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.068673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.192405 Printed all double excitations greater than 0.054593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3982 % Double Excitation Contribution : 8.6018 % ||T1||/||T2|| : 3.2597 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 | | 0.623856 | | 2 2 | 2 1 | 114 | | -0.248380 | | 3 3 | 1 1 | 128 | | 0.623856 | | 3 3 | 2 1 | 129 | | -0.248380 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065171 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070131 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.068840 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.060254 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.060254 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065171 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.191205 Printed all double excitations greater than 0.058658 -------------------------- 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.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2228484591 6.0640150410 2 0.2768224160 7.5327211205 3 0.2805718442 7.6347482506 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.072412057593965 @@ 1 2 -107.018438100659338 @@ 1 3 -107.014688672504050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8188 % Double Excitation Contribution (+/-): 1.1661 % / 2.0151 % ||T1||/||T2|| : 5.5168 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 | | 0.880126 | | 1 1 | 2 4 | 86 | | 0.318263 | | 1 1 | 3 4 | 87 | | -0.211124 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.037789 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041427 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.037789 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.196793 Printed all double excitations greater than 0.035672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4723 % Double Excitation Contribution (+/-): 1.0304 % / 1.4973 % ||T1||/||T2|| : 6.2098 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 | | 0.596171 | | 2 2 | 2 1 | 114 | | -0.320170 | | 3 3 | 1 1 | 128 | | 0.596171 | | 3 3 | 2 1 | 129 | | -0.320170 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007031 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007864 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006854 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008589 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.011252 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012686 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.013104 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006369 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012578 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013537 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.016248 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.016829 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008619 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008871 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009953 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010361 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009500 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010145 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011997 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.012831 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.013341 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.014267 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007136 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007575 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007031 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007864 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006854 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008589 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.011252 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012686 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.013104 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006369 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012578 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013537 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.016248 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016829 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008619 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008871 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009953 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010361 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009500 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010145 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.011997 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.012831 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.013341 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.014267 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007136 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007575 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.015245 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030052 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015529 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015399 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007431 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023188 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012091 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007236 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008632 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011301 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029358 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025415 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.013191 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027006 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.026100 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.014162 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013391 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011771 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013365 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006704 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018098 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.020316 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025415 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.013191 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018575 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013292 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010461 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009187 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007479 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007986 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009801 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027006 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026100 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013292 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010461 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006472 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014162 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013391 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009187 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011771 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013365 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007479 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006704 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018098 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.020316 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007986 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009801 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.015245 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.030052 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.015529 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015399 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007431 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023188 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012091 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007236 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008632 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011301 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006418 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007025 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007025 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006418 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007025 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197456 Printed all double excitations greater than 0.006359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3198 % Double Excitation Contribution (+/-): 0.7854 % / 1.8948 % ||T1||/||T2|| : 6.0258 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 | | -0.609510 | | 2 2 | 2 1 | 114 | | 0.307249 | | 3 3 | 1 1 | 128 | | 0.609510 | | 3 3 | 2 1 | 129 | | -0.307249 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032743 ******************************************************************************* -------------------------- 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 0.2165234763 5.8919035042 2 0.2904883917 7.9045912341 3 0.2995050358 8.1499466013 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.078737040381824 @@ 2 2 -107.004772125023877 @@ 2 3 -106.995755480912791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0160 % Double Excitation Contribution : 7.9840 % ||T1||/||T2|| : 3.3948 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 | | 0.862630 | | 1 2 | 2 1 | 62 | | 0.310189 | | 1 2 | 3 1 | 63 | | -0.197294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062769 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.079442 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.056887 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.075062 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.091545 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2118 % Double Excitation Contribution : 7.7882 % ||T1||/||T2|| : 3.4409 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 | | 0.848549 | | 2 1 | 2 4 | 47 | | -0.414861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061952 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083478 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.058022 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059371 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081913 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.057945 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.058549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192054 Printed all double excitations greater than 0.055815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3608 % Double Excitation Contribution : 7.6392 % ||T1||/||T2|| : 3.4771 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 | | -0.254172 | | 1 2 | 2 1 | 62 | | 0.809305 | | 1 2 | 3 1 | 63 | | 0.361920 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.060898 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.090744 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064017 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.076618 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.056481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055278 ******************************************************************************* -------------------------- 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 0.2160197942 5.8781976165 2 0.2894453992 7.8762099644 3 0.2970406685 8.0828877557 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.079240722503755 @@ 2 2 -107.005815117526623 @@ 2 3 -106.998219848219350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1029 % Double Excitation Contribution (+/-): 0.9185 % / 1.9785 % ||T1||/||T2|| : 5.7895 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 | | 0.879699 | | 1 2 | 2 1 | 62 | | 0.329138 | | 1 2 | 4 1 | 64 | | 0.197815 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037183 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.040454 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034385 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.045906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9898 % Double Excitation Contribution (+/-): 1.0486 % / 1.9616 % ||T1||/||T2|| : 5.6763 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 | | 0.862768 | | 2 1 | 2 4 | 47 | | -0.434357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037190 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041917 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038124 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1958 % Double Excitation Contribution (+/-): 0.8896 % / 1.9146 % ||T1||/||T2|| : 5.8874 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 | | -0.278613 | | 1 2 | 2 1 | 62 | | 0.812392 | | 1 2 | 3 1 | 63 | | 0.371684 | | 1 2 | 4 1 | 64 | | 0.210457 | | 1 2 | 6 1 | 66 | | -0.201574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042079 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | -0.033918 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033491 ******************************************************************************* -------------------------- 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 0.2165234763 5.8919035042 2 0.2904883917 7.9045912341 3 0.2995050358 8.1499466013 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.078737040381824 @@ 3 2 -107.004772125023877 @@ 3 3 -106.995755480912791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0160 % Double Excitation Contribution : 7.9840 % ||T1||/||T2|| : 3.3948 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 | | 0.862630 | | 1 3 | 2 1 | 68 | | 0.310189 | | 1 3 | 3 1 | 69 | | -0.197294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.075062 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.091545 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064839 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062769 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.079442 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.056887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.191850 Printed all double excitations greater than 0.056512 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2118 % Double Excitation Contribution : 7.7882 % ||T1||/||T2|| : 3.4409 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 | | 0.848549 | | 3 1 | 2 4 | 47 | | -0.414861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059371 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081913 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.057945 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061952 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083478 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.058022 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.058549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.192054 Printed all double excitations greater than 0.055815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3608 % Double Excitation Contribution : 7.6392 % ||T1||/||T2|| : 3.4771 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 | | -0.254172 | | 1 3 | 2 1 | 68 | | 0.809305 | | 1 3 | 3 1 | 69 | | 0.361920 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.076618 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.056481 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.060898 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.090744 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.192209 Printed all double excitations greater than 0.055278 ******************************************************************************* -------------------------- 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 0.2160197942 5.8781976165 2 0.2894453992 7.8762099644 3 0.2970406685 8.0828877557 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.079240722503755 @@ 3 2 -107.005815117526623 @@ 3 3 -106.998219848219350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1029 % Double Excitation Contribution (+/-): 0.9185 % / 1.9785 % ||T1||/||T2|| : 5.7895 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 | | 0.879699 | | 1 3 | 2 1 | 68 | | 0.329138 | | 1 3 | 4 1 | 70 | | 0.197815 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034385 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.045906 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.040454 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197082 Printed all double excitations greater than 0.034041 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9898 % Double Excitation Contribution (+/-): 1.0486 % / 1.9616 % ||T1||/||T2|| : 5.6763 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 | | 0.862768 | | 3 1 | 2 4 | 47 | | -0.434357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041550 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037190 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041917 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1958 % Double Excitation Contribution (+/-): 0.8896 % / 1.9146 % ||T1||/||T2|| : 5.8874 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 | | -0.278613 | | 1 3 | 2 1 | 68 | | 0.812392 | | 1 3 | 3 1 | 69 | | 0.371684 | | 1 3 | 4 1 | 70 | | 0.210457 | | 1 3 | 6 1 | 72 | | -0.201574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038266 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042079 | | 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | 0.033918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033491 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 40 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 0.2820237834 7.6742575255 2 0.2832911205 7.7087435224 3 0.3580631781 9.7433947119 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.013236733323737 @@ 4 2 -107.011969396217935 @@ 4 3 -106.937197338545559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1517 % Double Excitation Contribution : 7.8483 % ||T1||/||T2|| : 3.4266 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 | | 0.600206 | | 2 3 | 2 1 | 41 | | -0.291999 | | 3 2 | 1 1 | 25 | | 0.600081 | | 3 2 | 2 1 | 26 | | -0.291936 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065029 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.057721 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.057732 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.065042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.191991 Printed all double excitations greater than 0.056030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4190 % Double Excitation Contribution : 7.5810 % ||T1||/||T2|| : 3.4915 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 | | -0.602646 | | 2 3 | 2 1 | 41 | | 0.289406 | | 3 2 | 1 1 | 25 | | 0.602768 | | 3 2 | 2 1 | 26 | | -0.289464 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064802 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.057857 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.057844 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.064787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192270 Printed all double excitations greater than 0.055067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9821 % Double Excitation Contribution : 8.0179 % ||T1||/||T2|| : 3.3870 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 | | 0.300183 | | 2 3 | 2 1 | 41 | | 0.588708 | | 3 2 | 1 1 | 25 | | 0.300329 | | 3 2 | 2 1 | 26 | | 0.588989 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.061389 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.061421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191815 Printed all double excitations greater than 0.056632 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 40 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 0.2805742867 7.6348147154 2 0.2829853237 7.7004223691 3 0.3572244017 9.7205704425 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.014686229966316 @@ 4 2 -107.012275192984234 @@ 4 3 -106.938036115035075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3197 % Double Excitation Contribution (+/-): 0.7854 % / 1.8949 % ||T1||/||T2|| : 6.0258 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 | | 0.609595 | | 2 3 | 2 1 | 41 | | -0.307260 | | 3 2 | 1 1 | 25 | | 0.609460 | | 3 2 | 2 1 | 26 | | -0.307190 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006569 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006570 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006989 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007178 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007179 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006990 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.007164 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008164 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007094 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008807 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011565 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017497 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023530 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032502 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.016993 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.015401 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007330 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023315 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008134 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008780 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009576 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009835 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012184 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008175 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.006962 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006955 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008847 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008907 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012758 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013715 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012861 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014102 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.016518 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.017436 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.010181 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010689 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009742 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010439 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.012320 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.013184 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013691 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014644 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.015405 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007332 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023321 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006890 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007321 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013066 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009579 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012188 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008177 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006957 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008909 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015486 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013063 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020845 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.025497 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028799 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012952 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.014858 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012838 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013459 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006680 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006859 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019506 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020486 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006889 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007319 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.007166 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008166 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015489 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020849 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028805 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.014862 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010416 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013794 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008800 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.007841 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010304 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012755 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013712 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012858 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014098 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.016514 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017432 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010179 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010687 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009740 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010436 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.012317 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.013181 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013689 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014641 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010413 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013790 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008797 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.007839 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010302 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007096 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008809 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011567 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013462 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006861 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.020491 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017501 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023535 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032509 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.016998 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008136 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008783 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.025503 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009838 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.012841 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.006964 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006682 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012955 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.019510 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.006549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1832 % Double Excitation Contribution (+/-): 0.8158 % / 2.0010 % ||T1||/||T2|| : 5.8738 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 | | -0.617380 | | 2 3 | 2 1 | 41 | | 0.297505 | | 3 2 | 1 1 | 25 | | 0.617518 | | 3 2 | 2 1 | 26 | | -0.297568 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007096 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007096 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007095 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007095 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.007276 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008294 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007205 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008941 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011745 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.020217 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024991 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033391 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.017467 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.015672 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007455 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023708 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007947 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008559 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009924 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009997 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011974 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008194 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007050 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008707 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008524 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012988 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013947 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013080 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014349 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016785 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017708 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.010350 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010862 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009884 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010594 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.012519 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.013395 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.013897 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.014865 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.015668 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007454 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023704 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007119 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013713 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009922 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011972 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008193 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008522 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.016127 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013716 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021507 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.026511 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029414 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013409 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015106 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.013193 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013559 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006949 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006947 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019930 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020724 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007121 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.007275 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008292 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.016125 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021503 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029407 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015102 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009296 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011518 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013838 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008852 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.007676 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010027 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012991 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013950 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013083 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014353 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.016789 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017713 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010352 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010864 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009886 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010597 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.012522 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.013398 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013900 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014868 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009297 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011521 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013841 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008854 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.007677 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010029 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007204 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.008939 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.011743 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013557 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.006946 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.020720 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.020214 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024986 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033383 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017462 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007946 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008558 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.026504 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.009995 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.013190 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007049 | | 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.006948 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013406 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.019926 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.006713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0298 % Double Excitation Contribution (+/-): 0.9274 % / 2.0428 % ||T1||/||T2|| : 5.7155 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 | | 0.319393 | | 2 3 | 2 1 | 41 | | 0.596710 | | 3 2 | 1 1 | 25 | | 0.319503 | | 3 2 | 2 1 | 26 | | 0.596942 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006999 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006997 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010682 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015019 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019739 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.009121 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008191 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013610 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008583 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011263 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.011936 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013312 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011933 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013029 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.016134 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.017392 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016794 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019360 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.024588 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.027222 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.010227 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.015123 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012920 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013557 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.018454 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019487 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007570 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.007795 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008255 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008962 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009014 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.009376 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007380 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007887 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007358 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007935 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008192 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013606 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007862 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006950 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.013684 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.014632 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025639 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016785 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019354 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.027213 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.015117 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013550 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019477 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009382 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025653 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013123 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016638 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017516 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009166 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.007642 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007118 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011040 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012114 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009585 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010061 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009974 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010752 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.011653 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.012477 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.013690 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.014638 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009384 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013117 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017507 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007640 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008580 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011259 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018712 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021745 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.030832 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.016838 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015361 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022216 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007575 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007800 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008258 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008966 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009013 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009376 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007383 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007890 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007361 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007938 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007866 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006954 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018721 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021752 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.030842 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.016845 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015369 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022227 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007119 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012111 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010684 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015013 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019729 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009119 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.011933 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013308 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011929 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013024 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.016125 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.017384 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009580 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010056 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009968 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010746 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.011647 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.012471 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016630 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.024579 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012913 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009165 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.010221 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011038 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.018444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.006894 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 : -107.2952605166877333 Iter. 1: Coupled cluster CCSD energy : -107.2858794961242666 Iter. 2: Coupled cluster CCSD energy : -107.2892096046954435 Iter. 3: Coupled cluster CCSD energy : -107.2910233563070932 Iter. 4: Coupled cluster CCSD energy : -107.2908681433730465 Iter. 5: Coupled cluster CCSD energy : -107.2908104072260613 Iter. 6: Coupled cluster CCSD energy : -107.2907950888765924 Iter. 7: Coupled cluster CCSD energy : -107.2907856889587208 Iter. 8: Coupled cluster CCSD energy : -107.2907812486397319 Iter. 9: Coupled cluster CCSD energy : -107.2907819371665994 Iter. 10: Coupled cluster CCSD energy : -107.2907819941973884 Iter. 11: Coupled cluster CCSD energy : -107.2907821193961411 Iter. 12: Coupled cluster CCSD energy : -107.2907821373454453 Iter. 13: Coupled cluster CCSD energy : -107.2907821129725505 Iter. 14: Coupled cluster CCSD energy : -107.2907820947939683 Iter. 15: Coupled cluster CCSD energy : -107.2907820917561708 CCSD energy converged to within 0.10D-07 is -107.290782091756 Final 2-norm of the CC vector function: 8.29537131D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2952605167 Total CCSD energy: -107.2907820918 +--------------------------------------------+ ! 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 0.2640534610 7.1852601783 2 0.3122954209 8.4979906847 3 0.3289356101 8.9507932673 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.026728630792306 @@ 1 2 -106.978486670870154 @@ 1 3 -106.961846481636428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3510 % Double Excitation Contribution : 4.6490 % ||T1||/||T2|| : 4.5288 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 | | 0.855932 | | 1 1 | 2 4 | 86 | | 0.345898 | | 1 1 | 3 4 | 87 | | -0.211246 | | 1 1 | 4 4 | 88 | | 0.206672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.047061 | | 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.045221 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.051830 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.046691 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.051830 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.046691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195296 Printed all double excitations greater than 0.043123 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2833 % Double Excitation Contribution : 4.7167 % ||T1||/||T2|| : 4.4946 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 | | 0.577664 | | 2 2 | 2 1 | 114 | | -0.338381 | | 3 3 | 1 1 | 128 | | -0.577664 | | 3 3 | 2 1 | 129 | | 0.338381 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049643 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.049643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.195226 Printed all double excitations greater than 0.043436 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1255 % Double Excitation Contribution : 4.8745 % ||T1||/||T2|| : 4.4176 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 | | 0.628832 | | 2 2 | 2 1 | 114 | | -0.261243 | | 3 3 | 1 1 | 128 | | 0.628832 | | 3 3 | 2 1 | 129 | | -0.261243 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.050311 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.045332 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.050311 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.045332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.044156 -------------------------- 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 0.2617969996 7.1238587414 2 0.3029327130 8.2432184441 3 0.3089013421 8.4056331021 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.028985092147451 @@ 1 2 -106.987849378723723 @@ 1 3 -106.981880749685672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3517 % Double Excitation Contribution (+/-): 0.4892 % / 1.1591 % ||T1||/||T2|| : 7.7245 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 | | 0.857198 | | 1 1 | 2 4 | 86 | | 0.357168 | | 1 1 | 3 4 | 87 | | -0.211730 | | 1 1 | 4 4 | 88 | | 0.228798 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.026045 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.026045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6133 % Double Excitation Contribution (+/-): 0.4999 % / 0.8868 % ||T1||/||T2|| : 8.4328 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 | | 0.554738 | | 2 2 | 2 1 | 114 | | -0.363551 | | 3 3 | 1 1 | 128 | | 0.554738 | | 3 3 | 2 1 | 129 | | -0.363551 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005962 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005450 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005625 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008939 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005632 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006608 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.007324 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005052 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.006780 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007552 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.009997 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011113 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007187 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007826 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006383 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007290 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006087 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007034 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.004749 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005203 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007911 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009376 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.005558 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008976 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010692 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006413 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007414 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005962 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005450 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005625 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008939 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005632 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.006608 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.007324 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005052 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.006780 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.007552 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009997 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011113 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007187 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007826 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006383 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007290 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006087 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007034 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.004749 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.005203 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007911 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009376 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.005558 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008976 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010692 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006413 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007414 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007667 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018466 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010315 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012990 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006289 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019839 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009461 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005657 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008686 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012024 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005776 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.013949 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014301 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.006117 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.016513 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014635 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.009347 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008030 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008592 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009813 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004898 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012695 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015054 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014301 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.006117 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.013407 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011830 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007440 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008174 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006445 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006649 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007673 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008937 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.016513 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014635 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011830 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007440 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008651 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.009347 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008030 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.008174 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008592 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009813 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006445 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006649 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004898 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012695 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015054 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007673 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008937 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007667 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018466 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.010315 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012990 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006289 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019839 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009461 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005657 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008686 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012024 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005776 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006486 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007042 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007042 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006486 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007042 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.004710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.3378 % / 1.1416 % ||T1||/||T2|| : 8.1608 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 | | -0.574775 | | 2 2 | 2 1 | 114 | | 0.353503 | | 3 3 | 1 1 | 128 | | 0.574775 | | 3 3 | 2 1 | 129 | | -0.353503 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006379 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005821 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005690 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009397 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005650 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006564 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007685 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.005053 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.006867 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008089 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.009998 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.011681 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006560 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007866 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.006453 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.007633 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006211 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007359 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005194 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008081 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009774 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.005454 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009153 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011131 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006048 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007295 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006379 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005821 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005690 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009397 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005650 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.006564 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.007685 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005053 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.006867 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008089 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009998 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011681 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006560 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007866 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006453 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007633 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006211 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007359 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.005194 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008081 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009774 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.005454 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009153 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011131 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006048 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007295 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008341 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019656 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010924 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013579 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006594 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020685 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009669 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005719 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008616 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011812 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005134 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.016618 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.005775 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.016853 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.013456 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.019746 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.007251 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011280 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008532 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010795 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.005257 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.012974 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.015974 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.005775 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.016853 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.015174 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006551 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013351 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009186 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005712 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007462 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007169 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009105 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.013456 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019746 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006551 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013351 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009160 | | 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.004922 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007251 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.011280 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.009186 | | 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.004922 | | 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.005038 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008532 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010795 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.005712 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007462 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.005257 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012974 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015974 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007169 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009105 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008341 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019656 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.010924 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013579 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006594 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020685 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009669 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005719 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008616 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011812 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005134 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006737 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007302 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007192 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006737 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007192 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.004865 ******************************************************************************* -------------------------- 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 0.2506617835 6.8208540982 2 0.3272580638 8.9051449109 3 0.3323289446 9.0431305965 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.040120308232773 @@ 2 2 -106.963524027918410 @@ 2 3 -106.958453147122981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1408 % Double Excitation Contribution : 4.8592 % ||T1||/||T2|| : 4.4249 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 | | 0.857767 | | 1 2 | 2 1 | 62 | | 0.344248 | | 1 2 | 3 1 | 63 | | -0.199966 | | 1 2 | 4 1 | 64 | | 0.213224 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.051888 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.046493 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.045721 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.066038 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.061465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3909 % Double Excitation Contribution : 4.6091 % ||T1||/||T2|| : 4.5493 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 | | 0.809275 | | 2 1 | 2 4 | 47 | | -0.486858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.051147 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045148 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.049518 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.044643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3201 % Double Excitation Contribution : 4.6799 % ||T1||/||T2|| : 4.5131 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 | | -0.282780 | | 1 2 | 2 1 | 62 | | 0.777240 | | 1 2 | 3 1 | 63 | | 0.412937 | | 1 2 | 6 1 | 66 | | -0.212117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.062060 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058701 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.047728 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043266 ******************************************************************************* -------------------------- 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 0.2481114171 6.7514550984 2 0.3248606093 8.8399068532 3 0.3284736088 8.9382215729 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.042670674627587 @@ 2 2 -106.965921482499382 @@ 2 3 -106.962308482918814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4011 % Double Excitation Contribution (+/-): 0.4032 % / 1.1957 % ||T1||/||T2|| : 7.8449 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 | | 0.857935 | | 1 2 | 2 1 | 62 | | 0.368517 | | 1 2 | 4 1 | 64 | | 0.237420 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.026095 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.032284 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.030543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4380 % Double Excitation Contribution (+/-): 0.4334 % / 1.1286 % ||T1||/||T2|| : 7.9385 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 | | 0.809521 | | 2 1 | 2 4 | 47 | | -0.507291 | | 2 1 | 3 4 | 48 | | 0.204912 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008532 | | 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007307 | | 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009708 | | 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.006052 | | 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.006056 | | 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.005935 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006177 | | 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009406 | | 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.007880 | | 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.018085 | | 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020444 | | 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006025 | | 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010366 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.007995 | | 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.015694 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.019240 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024891 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.010158 | | 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013666 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.012430 | | 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.015116 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.006648 | | 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.008452 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.018649 | | 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022418 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005257 | | 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005780 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009981 | | 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.011500 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014036 | | 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016228 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.021075 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024849 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.011643 | | 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013706 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.012407 | | 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.015009 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.006410 | | 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.008294 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018513 | | 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022349 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005160 | | 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005782 | | 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005661 | | 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005248 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006388 | | 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007370 | | 2 1 1 1 | 9 15 2 3 | 24 71 | (-) 6604 | 0.005025 | | 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.008002 | | 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.008247 | | 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.013687 | | 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.008696 | | 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.009233 | | 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.010626 | | 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013358 | | 2 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005576 | | 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005971 | | 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.009708 | | 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005338 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.006008 | | 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.007888 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.010334 | | 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.012090 | | 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.008332 | | 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006346 | | 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | -0.005744 | | 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.012871 | | 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.014536 | | 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.005419 | | 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.009902 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.009830 | | 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.014885 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.005718 | | 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.009762 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.008514 | | 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.010338 | | 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.005028 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.010628 | | 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.012914 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.006097 | | 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.007177 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009116 | | 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.010650 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.012494 | | 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.015017 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.008310 | | 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.009658 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.008556 | | 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.010137 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.010488 | | 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.012912 | | 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.020879 | | 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.014589 | | 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.013545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.004999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4645 % Double Excitation Contribution (+/-): 0.3823 % / 1.1532 % ||T1||/||T2|| : 8.0078 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 | | -0.322372 | | 1 2 | 2 1 | 62 | | 0.761047 | | 1 2 | 3 1 | 63 | | 0.421603 | | 1 2 | 4 1 | 64 | | 0.216858 | | 1 2 | 6 1 | 66 | | -0.242820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.028341 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024783 ******************************************************************************* -------------------------- 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 0.2506617835 6.8208540982 2 0.3272580638 8.9051449109 3 0.3323289446 9.0431305965 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.040120308232773 @@ 3 2 -106.963524027918410 @@ 3 3 -106.958453147122981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1408 % Double Excitation Contribution : 4.8592 % ||T1||/||T2|| : 4.4249 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 | | 0.857767 | | 1 3 | 2 1 | 68 | | 0.344248 | | 1 3 | 3 1 | 69 | | -0.199966 | | 1 3 | 4 1 | 70 | | 0.213224 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.045721 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.066038 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.061465 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.051888 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.046493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195080 Printed all double excitations greater than 0.044087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3909 % Double Excitation Contribution : 4.6091 % ||T1||/||T2|| : 4.5493 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 | | 0.809275 | | 3 1 | 2 4 | 47 | | -0.486858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.049518 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.044643 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.051147 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3201 % Double Excitation Contribution : 4.6799 % ||T1||/||T2|| : 4.5131 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 | | -0.282780 | | 1 3 | 2 1 | 68 | | 0.777240 | | 1 3 | 3 1 | 69 | | 0.412937 | | 1 3 | 6 1 | 72 | | -0.212117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.047728 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044974 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.062060 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043266 ******************************************************************************* -------------------------- 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 0.2481114171 6.7514550984 2 0.3248606093 8.8399068532 3 0.3284736088 8.9382215729 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.042670674627573 @@ 3 2 -106.965921482499382 @@ 3 3 -106.962308482918800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4011 % Double Excitation Contribution (+/-): 0.4032 % / 1.1957 % ||T1||/||T2|| : 7.8449 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 | | 0.857935 | | 1 3 | 2 1 | 68 | | 0.368517 | | 1 3 | 4 1 | 70 | | 0.237420 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.032284 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.030543 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.026095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4380 % Double Excitation Contribution (+/-): 0.4334 % / 1.1286 % ||T1||/||T2|| : 7.9385 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 | | 0.809521 | | 3 1 | 2 4 | 47 | | -0.507291 | | 3 1 | 3 4 | 48 | | 0.204912 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008532 | | 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007307 | | 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009708 | | 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.006056 | | 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.006052 | | 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.005935 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006177 | | 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009406 | | 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.007880 | | 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.018085 | | 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020444 | | 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006025 | | 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.011500 | | 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016228 | | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024849 | | 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013706 | | 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.015009 | | 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.008294 | | 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022349 | | 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005782 | | 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010366 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.007995 | | 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.015694 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.019240 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024891 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.010158 | | 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013666 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.012430 | | 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.015116 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.006648 | | 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.008452 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018649 | | 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022418 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005257 | | 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005780 | | 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005661 | | 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005248 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006388 | | 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007370 | | 3 1 1 1 | 9 15 2 3 | 24 71 | (-) 6604 | 0.005025 | | 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.008002 | | 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.008247 | | 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.013687 | | 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.008696 | | 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.009233 | | 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.010626 | | 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013358 | | 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005971 | | 3 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005576 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.006008 | | 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.007888 | | 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.007177 | | 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010650 | | 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.009708 | | 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005338 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.010334 | | 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.012090 | | 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.008332 | | 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006346 | | 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | -0.005744 | | 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.012871 | | 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.014536 | | 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.020879 | | 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.014589 | | 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.013545 | | 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.015017 | | 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.009658 | | 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.010137 | | 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.012912 | | 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | -0.005419 | | 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.009902 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.009830 | | 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.014885 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.005718 | | 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.009762 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.008514 | | 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.010338 | | 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.005028 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.010628 | | 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.012914 | | 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.006097 | | 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009116 | | 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.012494 | | 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.008310 | | 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009981 | | 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014036 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.021075 | | 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.011643 | | 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.008556 | | 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.010488 | | 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.012407 | | 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.006410 | | 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.018513 | | 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198432 Printed all double excitations greater than 0.004999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4645 % Double Excitation Contribution (+/-): 0.3823 % / 1.1532 % ||T1||/||T2|| : 8.0078 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 | | -0.322372 | | 1 3 | 2 1 | 68 | | 0.761047 | | 1 3 | 3 1 | 69 | | 0.421603 | | 1 3 | 4 1 | 70 | | 0.216858 | | 1 3 | 6 1 | 72 | | -0.242820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.028341 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024783 ******************************************************************************* -------------------------- 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 0.3122962327 8.4980127744 2 0.3135933203 8.5333083253 3 0.3938235721 10.7164845311 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.978485859090668 @@ 4 2 -106.977188771423002 @@ 4 3 -106.896958519666569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1018 % Double Excitation Contribution : 4.8982 % ||T1||/||T2|| : 4.4063 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 | | 0.577113 | | 2 3 | 2 1 | 41 | | -0.338060 | | 3 2 | 1 1 | 25 | | 0.577113 | | 3 2 | 2 1 | 26 | | -0.338059 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044866 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195040 Printed all double excitations greater than 0.044264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3464 % Double Excitation Contribution : 4.6536 % ||T1||/||T2|| : 4.5264 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 | | -0.579083 | | 2 3 | 2 1 | 41 | | 0.336823 | | 3 2 | 1 1 | 25 | | 0.579080 | | 3 2 | 2 1 | 26 | | -0.336821 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044146 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.044146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2442 % Double Excitation Contribution : 4.7558 % ||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 3 | 1 1 | 40 | | 0.364979 | | 2 3 | 2 1 | 41 | | 0.560446 | | 3 2 | 1 1 | 25 | | 0.365075 | | 3 2 | 2 1 | 26 | | 0.560594 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013156 | | 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013153 | | 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.009145 | | 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009243 | | 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.014234 | | 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014125 | | 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009240 | | 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014122 | | 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.009143 | | 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.014231 | | 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012274 | | 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.013835 | | 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.016128 | | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.028483 | | 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.014243 | | 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.016703 | | 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.027847 | | 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018355 | | 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.015136 | | 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.014894 | | 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.023439 | | 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009244 | | 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014313 | | 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.026840 | | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.034563 | | 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.021686 | | 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.021840 | | 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.010033 | | 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030421 | | 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.010837 | | 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.011356 | | 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.009186 | | 4 1 1 1 | 5 18 2 3 | 11 74 | 12789 | -0.009085 | | 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | 0.009696 | | 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.010475 | | 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.009115 | | 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.009208 | | 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.011656 | | 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.013759 | | 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.010255 | | 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013477 | | 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.013650 | | 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.016699 | | 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027839 | | 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012309 | | 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.011573 | | 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.022437 | | 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.014309 | | 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.026833 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.034554 | | 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.021681 | | 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.021835 | | 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.010030 | | 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030413 | | 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011861 | | 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012045 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.022961 | | 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.010334 | | 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012307 | | 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021696 | | 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.014555 | | 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015143 | | 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.018608 | | 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.022444 | | 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011858 | | 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012042 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.022954 | | 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.010331 | | 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018350 | | 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.018052 | | 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.030991 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.042758 | | 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.026025 | | 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.027679 | | 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.012542 | | 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039821 | | 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.009211 | | 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.011659 | | 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.013763 | | 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.010257 | | 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013480 | | 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.013654 | | 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012312 | | 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.011576 | | 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.018058 | | 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.030998 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.042770 | | 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.026032 | | 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.027686 | | 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.012545 | | 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039832 | | 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012271 | | 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012303 | | 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021690 | | 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013831 | | 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.016123 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.028475 | | 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.014239 | | 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.015132 | | 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.014890 | | 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.023432 | | 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.014551 | | 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.015138 | | 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.018603 | | 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009241 | | 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.010473 | | 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.009112 | | 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.010835 | | 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.011353 | | 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.009184 | | 2 2 3 2 | 11 1 1 1 | 50 113 | 14934 | -0.009083 | | 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | 0.009694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.195186 Printed all double excitations greater than 0.008723 ******************************************************************************* -------------------------- 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 0.3088991321 8.4055729647 2 0.3131149727 8.5202918240 3 0.3924994643 10.6804537247 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.981882959691731 @@ 4 2 -106.977667119055809 @@ 4 3 -106.898282627476647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5207 % Double Excitation Contribution (+/-): 0.3378 % / 1.1416 % ||T1||/||T2|| : 8.1607 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 | | 0.574770 | | 2 3 | 2 1 | 41 | | -0.353505 | | 3 2 | 1 1 | 25 | | 0.574771 | | 3 2 | 2 1 | 26 | | -0.353505 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006737 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006737 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007193 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007303 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007303 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007193 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006380 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005822 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005689 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009396 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009245 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013926 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021809 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012373 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013766 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006556 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020746 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005650 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005054 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006560 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007866 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006830 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006551 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010216 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.006826 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005712 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.007162 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007169 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008966 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.006563 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.007684 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.006866 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008088 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009999 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011680 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006454 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007634 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006211 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007359 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008082 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009774 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009153 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011130 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013766 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006556 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020746 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006048 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007295 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.005774 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006830 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010216 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.006826 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.007162 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008966 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005092 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005080 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007372 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005774 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011268 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013457 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017591 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007251 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.009831 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008531 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010606 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005295 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012975 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015913 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005193 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.005454 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006048 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007295 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005092 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005080 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006380 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007372 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011268 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017591 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009831 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005650 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.004906 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008346 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012804 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008079 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008918 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011951 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006563 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007684 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006866 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008088 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009999 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011680 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006454 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007634 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006211 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007359 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008082 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009774 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009153 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011130 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.004906 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008346 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012804 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008079 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008918 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011951 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005822 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005689 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009396 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010606 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005295 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015913 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009245 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013926 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021809 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.012373 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.005054 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006560 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007866 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005193 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.005454 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013457 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006551 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008531 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005712 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007251 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012975 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.004865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4425 % Double Excitation Contribution (+/-): 0.3506 % / 1.2069 % ||T1||/||T2|| : 7.9502 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 | | -0.587227 | | 2 3 | 2 1 | 41 | | 0.343162 | | 3 2 | 1 1 | 25 | | 0.587226 | | 3 2 | 2 1 | 26 | | -0.343161 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006907 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006907 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007384 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007384 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007384 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007384 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006523 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005955 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005805 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009591 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011074 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015204 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022729 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012920 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014155 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006729 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021270 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005468 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006336 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007598 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006910 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006696 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010062 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.006803 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005878 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006928 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007157 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008567 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006686 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007825 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.006984 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.008252 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010171 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011882 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.006578 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007776 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006300 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007486 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008247 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009969 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009309 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011332 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014155 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006729 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.021270 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005825 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007038 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006184 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006910 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010062 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.006803 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006928 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008567 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005474 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007665 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006184 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011666 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014183 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018088 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007635 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010077 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008935 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010786 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005409 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013479 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016179 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005023 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.005251 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005825 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007038 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005474 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006523 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007665 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011666 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018088 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010077 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005468 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007157 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.009502 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013076 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008247 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008800 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011679 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006686 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007825 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006984 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008252 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010171 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011882 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006578 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007776 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006300 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007486 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008247 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009969 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009309 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011332 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007157 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009502 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013076 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008247 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008800 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011679 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005955 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005805 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009591 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010786 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005409 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.016179 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011074 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.015204 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022730 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012920 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006336 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007598 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005023 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005251 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014183 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006696 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008935 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005878 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.007635 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013479 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.004992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4234 % Double Excitation Contribution (+/-): 0.3906 % / 1.1860 % ||T1||/||T2|| : 7.9010 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 | | 0.388395 | | 2 3 | 2 1 | 41 | | 0.555488 | | 3 2 | 1 1 | 25 | | 0.388391 | | 3 2 | 2 1 | 26 | | 0.555480 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006509 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006510 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.006955 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007061 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007061 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.006955 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006519 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006267 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010328 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015299 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.008189 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009004 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014785 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005505 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009102 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006192 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007569 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006316 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007411 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009748 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011690 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009158 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010136 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.013384 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.016827 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005414 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009715 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008443 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010623 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012144 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015047 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005592 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.005289 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.006143 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006379 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007312 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.005425 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.005998 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007130 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005901 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007252 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009004 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014785 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006112 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005721 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009176 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011168 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013527 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009158 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010137 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.016827 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009715 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010623 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015047 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013527 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008589 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011256 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012402 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.006814 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.006252 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005495 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006712 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009577 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011529 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.006039 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007246 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006367 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007537 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007562 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009249 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009176 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011168 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008589 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012402 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.006252 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005505 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009103 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010520 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.012812 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020925 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012011 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013552 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006190 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019714 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.005289 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.006143 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006379 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007312 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005425 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.005997 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007130 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.005901 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007252 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006112 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005721 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010520 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012812 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020925 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012011 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013552 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006190 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019714 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006519 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006712 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011529 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006267 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010328 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015300 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.008190 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006192 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007569 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006316 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007411 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009748 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011690 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.006039 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007247 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006367 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007537 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007562 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009249 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011257 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.013384 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005495 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008443 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.006814 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005414 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009577 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012145 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.005023 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 : -107.2907820917561708 Iter. 1: Coupled cluster CC3 energy : -107.3000868764265192 Iter. 2: Coupled cluster CC3 energy : -107.2994898069527210 Iter. 3: Coupled cluster CC3 energy : -107.2996051438001643 Iter. 4: Coupled cluster CC3 energy : -107.2996767152679354 Iter. 5: Coupled cluster CC3 energy : -107.2996849249697391 Iter. 6: Coupled cluster CC3 energy : -107.2996780724206332 Iter. 7: Coupled cluster CC3 energy : -107.2996786237739713 Iter. 8: Coupled cluster CC3 energy : -107.2996792583929846 Iter. 9: Coupled cluster CC3 energy : -107.2996790593807219 Iter. 10: Coupled cluster CC3 energy : -107.2996791311833817 Iter. 11: Coupled cluster CC3 energy : -107.2996791359300914 CC3 energy converged to within 0.10D-07 is -107.299679135930 Final 2-norm of the CC vector function: 1.08014143D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2907820918 Total CC3 energy: -107.2996791359 +--------------------------------------------+ ! 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= 0.328936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2595031280 7.0614393200 2 0.3115899444 8.4787936920 3 0.3250850794 8.8460149962 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.040176007918276 @@ 1 2 -106.988089191566615 @@ 1 3 -106.974594056540667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8788 % Double Excitation Contribution : 9.1212 % ||T1||/||T2|| : 3.1565 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 | | 0.836747 | | 1 1 | 2 4 | 86 | | 0.331093 | | 1 1 | 3 4 | 87 | | -0.215552 | | 1 1 | 4 4 | 88 | | 0.199258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065990 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068656 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.088458 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068656 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.088458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.190661 Printed all double excitations greater than 0.060403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0265 % Double Excitation Contribution : 7.9735 % ||T1||/||T2|| : 3.3973 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 | | 0.566017 | | 2 2 | 2 1 | 114 | | -0.335225 | | 3 3 | 1 1 | 128 | | -0.566017 | | 3 3 | 2 1 | 129 | | 0.335225 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065608 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070257 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065608 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.070257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5613 % Double Excitation Contribution : 9.4387 % ||T1||/||T2|| : 3.0975 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 | | 0.607608 | | 2 2 | 2 1 | 114 | | -0.270940 | | 3 3 | 1 1 | 128 | | 0.607608 | | 3 3 | 2 1 | 129 | | -0.270940 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067280 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072935 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.069489 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.063797 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.063797 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067280 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.190327 Printed all double excitations greater than 0.061445 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= 0.325085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259514 7.061734 2 0.311596 8.478956 3 0.325096 8.846300 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.974583589647210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8945 % Double Excitation Contribution : 9.1055 % ||T1||/||T2|| : 3.1595 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 | | 0.836823 | | 1 1 | 2 4 | 86 | | 0.331118 | | 1 1 | 3 4 | 87 | | -0.215566 | | 1 1 | 4 4 | 88 | | 0.199275 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065945 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068543 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.088348 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068543 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.088348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.190677 Printed all double excitations greater than 0.060350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0356 % Double Excitation Contribution : 7.9644 % ||T1||/||T2|| : 3.3994 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 | | 0.566062 | | 2 2 | 2 1 | 114 | | -0.335222 | | 3 3 | 1 1 | 128 | | -0.566062 | | 3 3 | 2 1 | 129 | | 0.335222 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065543 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070209 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065543 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.070209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.191870 Printed all double excitations greater than 0.056442 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5771 % Double Excitation Contribution : 9.4229 % ||T1||/||T2|| : 3.1004 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 | | 0.607659 | | 2 2 | 2 1 | 114 | | -0.270972 | | 3 3 | 1 1 | 128 | | 0.607659 | | 3 3 | 2 1 | 129 | | -0.270972 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067200 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072871 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.069367 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.063723 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.063723 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067200 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.061393 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= 0.311596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259553 7.062785 2 0.311600 8.479067 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.988079160847519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9487 % Double Excitation Contribution : 9.0513 % ||T1||/||T2|| : 3.1699 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 | | 0.837085 | | 1 1 | 2 4 | 86 | | 0.331214 | | 1 1 | 3 4 | 87 | | -0.215606 | | 1 1 | 4 4 | 88 | | 0.199324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065788 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068154 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.087968 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068154 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.087968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.190734 Printed all double excitations greater than 0.060171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0678 % Double Excitation Contribution : 7.9322 % ||T1||/||T2|| : 3.4069 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 | | 0.566196 | | 2 2 | 2 1 | 114 | | -0.335236 | | 3 3 | 1 1 | 128 | | -0.566196 | | 3 3 | 2 1 | 129 | | 0.335236 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065305 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070029 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065305 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.070029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.191904 Printed all double excitations greater than 0.056328 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259713 7.067163 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.259713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259714 7.067169 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 -107.039965429004937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1447 % Double Excitation Contribution : 8.8553 % ||T1||/||T2|| : 3.2082 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 | | 0.837872 | | 1 1 | 2 4 | 86 | | 0.331873 | | 1 1 | 3 4 | 87 | | -0.215509 | | 1 1 | 4 4 | 88 | | 0.199779 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065213 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066710 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.086566 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066710 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.086566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.190939 Printed all double excitations greater than 0.059516 -------------------------- 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= 0.308901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2579515473 7.0192186614 2 0.3040126646 8.2726054211 3 0.3090658074 8.4101084309 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.041727588620461 @@ 1 2 -106.995666471329557 @@ 1 3 -106.990613328544697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3926 % Double Excitation Contribution (+/-): 1.2883 % / 2.3192 % ||T1||/||T2|| : 5.1692 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 | | 0.852725 | | 1 1 | 2 4 | 86 | | 0.346235 | | 1 1 | 3 4 | 87 | | -0.219395 | | 1 1 | 4 4 | 88 | | 0.221243 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040175 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044807 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040175 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4903 % Double Excitation Contribution (+/-): 1.0872 % / 1.4225 % ||T1||/||T2|| : 6.2327 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 | | 0.554665 | | 2 2 | 2 1 | 114 | | -0.361168 | | 3 3 | 1 1 | 128 | | 0.554665 | | 3 3 | 2 1 | 129 | | -0.361168 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007346 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006356 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009634 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012111 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012609 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007356 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008088 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011157 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011907 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015053 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015998 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.010210 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010716 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008699 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009557 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007900 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006416 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009047 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010569 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010050 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011847 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007158 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008165 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007346 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006356 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009634 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012111 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012609 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007356 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008088 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011157 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011907 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015053 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015998 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010210 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010716 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008699 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009557 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007900 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008882 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006416 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009047 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010569 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010050 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011847 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007158 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008165 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012404 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027143 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014959 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015668 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007302 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021953 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013584 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007821 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010379 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013149 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028565 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027476 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011126 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027671 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023705 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015788 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012806 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011204 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012452 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014416 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017039 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027476 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011126 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023816 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.018566 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011707 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.012722 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006729 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008131 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008339 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008406 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009966 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027671 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023705 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.018566 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011707 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011293 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015788 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012806 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.012722 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.006729 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011204 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012452 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008131 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008339 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014416 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017039 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008406 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009966 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012404 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027143 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014959 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015668 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007302 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021953 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013584 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007821 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010379 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013149 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006885 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007534 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007534 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006885 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007534 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.006337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3192 % Double Excitation Contribution (+/-): 0.6414 % / 2.0394 % ||T1||/||T2|| : 6.0251 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 | | -0.571711 | | 2 2 | 2 1 | 114 | | 0.351758 | | 3 3 | 1 1 | 128 | | 0.571711 | | 3 3 | 2 1 | 129 | | -0.351758 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007832 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006785 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010093 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.012249 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.013188 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006893 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008124 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.011344 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.012694 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.015169 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.016764 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009531 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010819 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.008814 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009983 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008050 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009276 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009208 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010991 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010203 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012303 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006780 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008088 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007832 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006785 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010093 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012249 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.013188 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006893 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008124 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011344 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.012694 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015169 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016764 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.009531 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010819 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008814 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009983 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008050 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009276 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009208 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010991 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010203 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012303 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006780 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008088 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.013377 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028742 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.015776 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016338 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007632 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022814 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013913 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007928 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010366 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012997 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.031383 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011193 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030075 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.023036 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.031076 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.012242 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017877 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011185 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013557 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014853 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017837 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011193 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030075 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025289 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.010942 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.019891 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.013596 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007445 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009174 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008158 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009907 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023036 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.031076 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010942 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.019891 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.011443 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012242 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.017877 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.013596 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011185 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013557 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007445 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009174 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014853 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017837 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008158 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009907 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013377 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028742 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.015776 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016338 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007632 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022814 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013913 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007928 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010366 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012997 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007119 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007778 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007675 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007119 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007675 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.006549 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= 0.309066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257954 7.019273 2 0.304014 8.272644 3 0.309067 8.410148 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 -106.990611876186179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3926 % Double Excitation Contribution (+/-): 1.2883 % / 2.3192 % ||T1||/||T2|| : 5.1692 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 | | 0.852725 | | 1 1 | 2 4 | 86 | | 0.346235 | | 1 1 | 3 4 | 87 | | -0.219395 | | 1 1 | 4 4 | 88 | | 0.221243 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040175 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044807 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040175 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4903 % Double Excitation Contribution (+/-): 1.0872 % / 1.4225 % ||T1||/||T2|| : 6.2327 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 | | 0.554665 | | 2 2 | 2 1 | 114 | | -0.361168 | | 3 3 | 1 1 | 128 | | 0.554665 | | 3 3 | 2 1 | 129 | | -0.361168 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007346 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006356 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009634 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012111 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012609 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007356 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008088 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011157 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011907 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015053 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015998 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.010210 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010716 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008699 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009557 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007900 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006416 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009047 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010569 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010050 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011847 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007158 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008165 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007346 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006356 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009634 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012111 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012609 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007356 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008088 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011157 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011907 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015053 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015998 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010210 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010716 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008699 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009557 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007900 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008882 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006416 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009047 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010569 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010050 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011847 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007158 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008165 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012404 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027143 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014959 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015668 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007302 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021953 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013584 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007821 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010379 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013149 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028565 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027476 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011126 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027671 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023705 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015788 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012806 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011204 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012452 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014416 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017039 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027476 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011126 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023816 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.018566 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011707 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.012722 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006729 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008131 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008339 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008406 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009966 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027671 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023705 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.018566 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011707 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011293 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015788 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012806 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.012722 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.006729 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011204 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012452 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008131 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008339 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014416 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017039 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008406 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009966 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012404 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027143 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014959 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015668 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007302 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021953 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013584 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007821 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010379 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013149 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006885 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007534 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007534 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006885 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007534 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.006337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3192 % Double Excitation Contribution (+/-): 0.6414 % / 2.0394 % ||T1||/||T2|| : 6.0251 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 | | -0.571711 | | 2 2 | 2 1 | 114 | | 0.351758 | | 3 3 | 1 1 | 128 | | 0.571711 | | 3 3 | 2 1 | 129 | | -0.351758 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007832 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006785 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010093 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.012249 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.013188 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006893 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008124 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.011344 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.012694 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.015169 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.016764 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009531 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010819 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.008814 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009983 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008050 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009276 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009208 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010991 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010203 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012303 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006780 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008088 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007832 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006785 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010093 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012249 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.013188 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006893 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008124 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011344 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.012694 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015169 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016764 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.009531 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010819 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008814 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009983 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008050 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009276 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009208 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010991 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010203 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012303 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006780 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008088 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.013377 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028742 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.015776 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016338 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007632 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022814 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013913 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007928 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010366 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012997 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.031383 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011193 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030075 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.023036 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.031076 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.012242 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017877 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011185 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013557 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014853 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017837 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011193 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030075 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025289 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.010942 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.019891 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.013596 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007445 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009174 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008158 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009907 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023036 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.031076 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010942 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.019891 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.011443 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012242 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.017877 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.013596 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011185 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013557 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007445 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009174 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014853 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017837 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008158 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009907 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013377 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028742 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.015776 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016338 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007632 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022814 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013913 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007928 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010366 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012997 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007119 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007778 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007675 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007119 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007675 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197301 Printed all double excitations greater than 0.006549 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= 0.304014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257974 7.019820 2 0.304013 8.272617 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.995666037608856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4016 % Double Excitation Contribution (+/-): 1.2846 % / 2.3138 % ||T1||/||T2|| : 5.1759 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 | | 0.852781 | | 1 1 | 2 4 | 86 | | 0.346226 | | 1 1 | 3 4 | 87 | | -0.219381 | | 1 1 | 4 4 | 88 | | 0.221256 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040110 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044738 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040110 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4945 % Double Excitation Contribution (+/-): 1.0850 % / 1.4205 % ||T1||/||T2|| : 6.2379 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 | | 0.554689 | | 2 2 | 2 1 | 114 | | -0.361168 | | 3 3 | 1 1 | 128 | | 0.554689 | | 3 3 | 2 1 | 129 | | -0.361168 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007341 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006354 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009632 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012092 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012589 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007347 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008078 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011142 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011891 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015039 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015984 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.010202 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010708 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008693 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009550 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007895 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008877 | | 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006413 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009045 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010566 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010049 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011845 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007157 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008163 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007341 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006354 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009632 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012092 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012589 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007347 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008078 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011142 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011891 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015039 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015984 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010202 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010708 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008693 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009550 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007895 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008877 | | 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006413 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009045 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010566 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010049 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011845 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007157 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008163 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012383 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027113 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014947 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015662 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007299 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021949 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013569 | | 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007814 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010375 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013147 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028512 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027433 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011108 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027638 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023673 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015770 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012792 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011198 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012447 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014412 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017035 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027433 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011108 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023785 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.018550 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011693 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.012710 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006723 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008128 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008335 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008405 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009963 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027638 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023673 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.018550 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011693 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011290 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015770 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012792 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.012710 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.006723 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011198 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012447 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008128 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008335 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014412 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017035 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008405 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009963 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012383 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027113 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014947 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015662 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007299 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021949 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013569 | | 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007814 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010375 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013147 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006884 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007533 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007533 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006884 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007533 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.197479 Printed all double excitations greater than 0.006332 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258086 7.022883 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.258088 7.022919 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 -107.041591612549780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4856 % Double Excitation Contribution (+/-): 1.2463 % / 2.2681 % ||T1||/||T2|| : 5.2397 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 | | 0.853065 | | 1 1 | 2 4 | 86 | | 0.346516 | | 1 1 | 3 4 | 87 | | -0.219241 | | 1 1 | 4 4 | 88 | | 0.221580 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.039439 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044098 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.039439 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037494 ******************************************************************************* -------------------------- 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= 0.332329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2482297207 6.7546743036 2 0.3246873687 8.8351927368 3 0.3317865430 9.0283710961 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.051449415182518 @@ 2 2 -106.974991767266715 @@ 2 3 -106.967892592971523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0613 % Double Excitation Contribution : 8.9387 % ||T1||/||T2|| : 3.1918 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 | | 0.838339 | | 1 2 | 2 1 | 62 | | 0.334393 | | 1 2 | 3 1 | 63 | | -0.202181 | | 1 2 | 4 1 | 64 | | 0.209218 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066768 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.085270 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074090 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.097437 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5155 % Double Excitation Contribution : 8.4845 % ||T1||/||T2|| : 3.2842 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 | | 0.792510 | | 2 1 | 2 4 | 47 | | -0.480523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062534 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.082975 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060726 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7509 % Double Excitation Contribution : 8.2491 % ||T1||/||T2|| : 3.3350 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 | | -0.271924 | | 1 2 | 2 1 | 62 | | 0.763954 | | 1 2 | 3 1 | 63 | | 0.406210 | | 1 2 | 4 1 | 64 | | 0.199008 | | 1 2 | 6 1 | 66 | | -0.206934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.060615 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.088900 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063792 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.075594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057443 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= 0.331787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248230 6.754671 2 0.324687 8.835178 3 0.331786 9.028351 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 -106.967893337572050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0613 % Double Excitation Contribution : 8.9387 % ||T1||/||T2|| : 3.1918 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 | | 0.838339 | | 1 2 | 2 1 | 62 | | 0.334394 | | 1 2 | 3 1 | 63 | | -0.202181 | | 1 2 | 4 1 | 64 | | 0.209219 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066768 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.085270 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074090 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.097437 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5155 % Double Excitation Contribution : 8.4845 % ||T1||/||T2|| : 3.2842 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 | | 0.792510 | | 2 1 | 2 4 | 47 | | -0.480523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062534 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.082975 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060726 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7509 % Double Excitation Contribution : 8.2491 % ||T1||/||T2|| : 3.3350 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 | | -0.271924 | | 1 2 | 2 1 | 62 | | 0.763953 | | 1 2 | 3 1 | 63 | | 0.406210 | | 1 2 | 4 1 | 64 | | 0.199008 | | 1 2 | 6 1 | 66 | | -0.206934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.060615 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.088900 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063792 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.075594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057443 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= 0.324687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248242 6.754999 2 0.324698 8.835478 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.974981273779775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0876 % Double Excitation Contribution : 8.9124 % ||T1||/||T2|| : 3.1969 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 | | 0.838464 | | 1 2 | 2 1 | 62 | | 0.334440 | | 1 2 | 3 1 | 63 | | -0.202215 | | 1 2 | 4 1 | 64 | | 0.209238 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066571 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.085079 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073921 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.097264 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190880 Printed all double excitations greater than 0.059707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5398 % Double Excitation Contribution : 8.4602 % ||T1||/||T2|| : 3.2894 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 | | 0.792647 | | 2 1 | 2 4 | 47 | | -0.480551 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062363 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.082801 | | 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060549 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191353 Printed all double excitations greater than 0.058173 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248366 6.758380 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248366 6.758382 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 -107.051313161992738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3313 % Double Excitation Contribution : 8.6687 % ||T1||/||T2|| : 3.2459 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 | | 0.839622 | | 1 2 | 2 1 | 62 | | 0.334919 | | 1 2 | 3 1 | 63 | | -0.202319 | | 1 2 | 4 1 | 64 | | 0.209487 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064690 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.083259 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072348 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.095672 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058885 ******************************************************************************* -------------------------- 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= 0.328474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466322036 6.7112036517 2 0.3229465194 8.7878218178 3 0.3284963694 8.9388409188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.053046932293640 @@ 2 2 -106.976732616561719 @@ 2 3 -106.971182766548125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8166 % Double Excitation Contribution (+/-): 0.9149 % / 2.2685 % ||T1||/||T2|| : 5.5148 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 | | 0.853557 | | 1 2 | 2 1 | 62 | | 0.358970 | | 1 2 | 3 1 | 63 | | -0.199047 | | 1 2 | 4 1 | 64 | | 0.231468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038980 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.043367 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.036010 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.048645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution (+/-): 0.9872 % / 2.1379 % ||T1||/||T2|| : 5.5678 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 | | 0.804479 | | 2 1 | 2 4 | 47 | | -0.503826 | | 2 1 | 3 4 | 48 | | 0.197228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041240 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037408 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0930 % Double Excitation Contribution (+/-): 0.8229 % / 2.0841 % ||T1||/||T2|| : 5.7793 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 | | -0.306225 | | 1 2 | 2 1 | 62 | | 0.760835 | | 1 2 | 3 1 | 63 | | 0.417674 | | 1 2 | 4 1 | 64 | | 0.222110 | | 1 2 | 6 1 | 66 | | -0.238390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.041634 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.037830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034100 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= 0.328496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246632 6.711210 2 0.322947 8.787828 3 0.328497 8.938847 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.971182543044151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8166 % Double Excitation Contribution (+/-): 0.9149 % / 2.2685 % ||T1||/||T2|| : 5.5148 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 | | 0.853557 | | 1 2 | 2 1 | 62 | | 0.358970 | | 1 2 | 3 1 | 63 | | -0.199047 | | 1 2 | 4 1 | 64 | | 0.231468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038980 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.043367 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.036010 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.048645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution (+/-): 0.9872 % / 2.1379 % ||T1||/||T2|| : 5.5678 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 | | 0.804479 | | 2 1 | 2 4 | 47 | | -0.503826 | | 2 1 | 3 4 | 48 | | 0.197228 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041240 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037408 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0930 % Double Excitation Contribution (+/-): 0.8229 % / 2.0841 % ||T1||/||T2|| : 5.7793 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 | | -0.306225 | | 1 2 | 2 1 | 62 | | 0.760834 | | 1 2 | 3 1 | 63 | | 0.417674 | | 1 2 | 4 1 | 64 | | 0.222110 | | 1 2 | 6 1 | 66 | | -0.238390 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.041634 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.037830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034100 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= 0.322947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246649 6.711651 2 0.322960 8.788176 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 -106.976719617046641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8243 % Double Excitation Contribution (+/-): 0.9124 % / 2.2633 % ||T1||/||T2|| : 5.5217 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 | | 0.853599 | | 1 2 | 2 1 | 62 | | 0.358977 | | 1 2 | 3 1 | 63 | | -0.199067 | | 1 2 | 4 1 | 64 | | 0.231458 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038912 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.043300 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035942 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.048581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8822 % Double Excitation Contribution (+/-): 0.9845 % / 2.1332 % ||T1||/||T2|| : 5.5744 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 | | 0.804533 | | 2 1 | 2 4 | 47 | | -0.503830 | | 2 1 | 3 4 | 48 | | 0.197212 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041176 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037345 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035315 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246717 6.713500 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.052962560487401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9259 % Double Excitation Contribution (+/-): 0.8768 % / 2.1973 % ||T1||/||T2|| : 5.6152 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 | | 0.853871 | | 1 2 | 2 1 | 62 | | 0.359471 | | 1 2 | 3 1 | 63 | | -0.198838 | | 1 2 | 4 1 | 64 | | 0.231890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037900 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.042348 | | 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035082 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.047725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035066 ******************************************************************************* -------------------------- 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= 0.332329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2482297207 6.7546743036 2 0.3246873687 8.8351927368 3 0.3317865430 9.0283710961 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.051449415182532 @@ 3 2 -106.974991767266715 @@ 3 3 -106.967892592971523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0613 % Double Excitation Contribution : 8.9387 % ||T1||/||T2|| : 3.1918 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 | | 0.838339 | | 1 3 | 2 1 | 68 | | 0.334393 | | 1 3 | 3 1 | 69 | | -0.202181 | | 1 3 | 4 1 | 70 | | 0.209218 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074090 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.097437 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066360 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066768 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.085270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5155 % Double Excitation Contribution : 8.4845 % ||T1||/||T2|| : 3.2842 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 | | 0.792510 | | 3 1 | 2 4 | 47 | | -0.480523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060726 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081640 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062534 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.082975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7509 % Double Excitation Contribution : 8.2491 % ||T1||/||T2|| : 3.3350 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 | | -0.271924 | | 1 3 | 2 1 | 68 | | 0.763954 | | 1 3 | 3 1 | 69 | | 0.406210 | | 1 3 | 4 1 | 70 | | 0.199008 | | 1 3 | 6 1 | 72 | | -0.206934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.075594 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.060615 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.088900 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057443 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= 0.331787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248230 6.754671 2 0.324687 8.835178 3 0.331786 9.028351 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 -106.967893337572065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0613 % Double Excitation Contribution : 8.9387 % ||T1||/||T2|| : 3.1918 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 | | 0.838339 | | 1 3 | 2 1 | 68 | | 0.334394 | | 1 3 | 3 1 | 69 | | -0.202181 | | 1 3 | 4 1 | 70 | | 0.209219 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074090 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.097437 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066360 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066768 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.085270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190852 Printed all double excitations greater than 0.059795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5155 % Double Excitation Contribution : 8.4845 % ||T1||/||T2|| : 3.2842 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 | | 0.792510 | | 3 1 | 2 4 | 47 | | -0.480523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060726 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081640 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062534 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.082975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.191328 Printed all double excitations greater than 0.058256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7509 % Double Excitation Contribution : 8.2491 % ||T1||/||T2|| : 3.3350 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 | | -0.271924 | | 1 3 | 2 1 | 68 | | 0.763953 | | 1 3 | 3 1 | 69 | | 0.406210 | | 1 3 | 4 1 | 70 | | 0.199008 | | 1 3 | 6 1 | 72 | | -0.206934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.075594 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.060615 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.088900 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.191573 Printed all double excitations greater than 0.057443 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= 0.324687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248242 6.754999 2 0.324698 8.835478 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.974981273779790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0876 % Double Excitation Contribution : 8.9124 % ||T1||/||T2|| : 3.1969 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 | | 0.838464 | | 1 3 | 2 1 | 68 | | 0.334440 | | 1 3 | 3 1 | 69 | | -0.202215 | | 1 3 | 4 1 | 70 | | 0.209238 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073921 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.097264 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066352 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066571 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.085079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.190880 Printed all double excitations greater than 0.059707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5398 % Double Excitation Contribution : 8.4602 % ||T1||/||T2|| : 3.2894 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 | | 0.792647 | | 3 1 | 2 4 | 47 | | -0.480551 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060549 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081463 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062363 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.082801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191353 Printed all double excitations greater than 0.058173 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248366 6.758380 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248366 6.758382 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 -107.051313161992738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3313 % Double Excitation Contribution : 8.6687 % ||T1||/||T2|| : 3.2459 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 | | 0.839622 | | 1 3 | 2 1 | 68 | | 0.334919 | | 1 3 | 3 1 | 69 | | -0.202319 | | 1 3 | 4 1 | 70 | | 0.209487 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072348 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.095672 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066293 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064690 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.083259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191135 Printed all double excitations greater than 0.058885 ******************************************************************************* -------------------------- 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= 0.328474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466322036 6.7112036517 2 0.3229465194 8.7878218178 3 0.3284963694 8.9388409188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.053046932293640 @@ 3 2 -106.976732616561719 @@ 3 3 -106.971182766548125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8166 % Double Excitation Contribution (+/-): 0.9149 % / 2.2685 % ||T1||/||T2|| : 5.5148 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 | | 0.853557 | | 1 3 | 2 1 | 68 | | 0.358970 | | 1 3 | 3 1 | 69 | | -0.199047 | | 1 3 | 4 1 | 70 | | 0.231468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.036010 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.048645 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.043367 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution (+/-): 0.9872 % / 2.1379 % ||T1||/||T2|| : 5.5678 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 | | 0.804479 | | 3 1 | 2 4 | 47 | | -0.503826 | | 3 1 | 3 4 | 48 | | 0.197228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041343 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041240 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0930 % Double Excitation Contribution (+/-): 0.8229 % / 2.0841 % ||T1||/||T2|| : 5.7793 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 | | -0.306225 | | 1 3 | 2 1 | 68 | | 0.760835 | | 1 3 | 3 1 | 69 | | 0.417674 | | 1 3 | 4 1 | 70 | | 0.222110 | | 1 3 | 6 1 | 72 | | -0.238390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.037830 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.041634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034100 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= 0.328496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246632 6.711210 2 0.322947 8.787828 3 0.328497 8.938847 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.971182543044151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8166 % Double Excitation Contribution (+/-): 0.9149 % / 2.2685 % ||T1||/||T2|| : 5.5148 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 | | 0.853557 | | 1 3 | 2 1 | 68 | | 0.358970 | | 1 3 | 3 1 | 69 | | -0.199047 | | 1 3 | 4 1 | 70 | | 0.231468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.036010 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.048645 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.043367 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8750 % Double Excitation Contribution (+/-): 0.9872 % / 2.1379 % ||T1||/||T2|| : 5.5678 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 | | 0.804479 | | 3 1 | 2 4 | 47 | | -0.503826 | | 3 1 | 3 4 | 48 | | 0.197228 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041343 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041240 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0930 % Double Excitation Contribution (+/-): 0.8229 % / 2.0841 % ||T1||/||T2|| : 5.7793 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 | | -0.306225 | | 1 3 | 2 1 | 68 | | 0.760834 | | 1 3 | 3 1 | 69 | | 0.417674 | | 1 3 | 4 1 | 70 | | 0.222110 | | 1 3 | 6 1 | 72 | | -0.238390 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.037830 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.041634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197072 Printed all double excitations greater than 0.034100 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= 0.322947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246649 6.711651 2 0.322960 8.788176 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 -106.976719617046641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8243 % Double Excitation Contribution (+/-): 0.9124 % / 2.2633 % ||T1||/||T2|| : 5.5217 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 | | 0.853599 | | 1 3 | 2 1 | 68 | | 0.358977 | | 1 3 | 3 1 | 69 | | -0.199067 | | 1 3 | 4 1 | 70 | | 0.231458 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035942 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.048581 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.043300 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196799 Printed all double excitations greater than 0.035641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8822 % Double Excitation Contribution (+/-): 0.9845 % / 2.1332 % ||T1||/||T2|| : 5.5744 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 | | 0.804533 | | 3 1 | 2 4 | 47 | | -0.503830 | | 3 1 | 3 4 | 48 | | 0.197212 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041278 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041176 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035315 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246717 6.713500 Converged root to diff. -0.000068 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.052962560487416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9259 % Double Excitation Contribution (+/-): 0.8768 % / 2.1973 % ||T1||/||T2|| : 5.6152 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 | | 0.853871 | | 1 3 | 2 1 | 68 | | 0.359471 | | 1 3 | 3 1 | 69 | | -0.198838 | | 1 3 | 4 1 | 70 | | 0.231890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035082 | | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.047725 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.042348 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196902 Printed all double excitations greater than 0.035066 ******************************************************************************* -------------------------- 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= 0.393824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3115455397 8.4775853798 2 0.3129390072 8.5155035602 3 0.3926526554 10.6846222671 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.988133596224770 @@ 4 2 -106.986740128691935 @@ 4 3 -106.907026480532821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4549 % Double Excitation Contribution : 8.5451 % ||T1||/||T2|| : 3.2715 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 | | 0.564275 | | 2 3 | 2 1 | 41 | | -0.334158 | | 3 2 | 1 1 | 25 | | 0.564274 | | 3 2 | 2 1 | 26 | | -0.334157 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064861 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.064861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6619 % Double Excitation Contribution : 8.3381 % ||T1||/||T2|| : 3.3156 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 | | -0.566460 | | 2 3 | 2 1 | 41 | | 0.332612 | | 3 2 | 1 1 | 25 | | 0.566466 | | 3 2 | 2 1 | 26 | | -0.332615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064517 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058124 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.058124 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.064516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.191480 Printed all double excitations greater than 0.057752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4839 % Double Excitation Contribution : 8.5161 % ||T1||/||T2|| : 3.2776 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 | | 0.358097 | | 2 3 | 2 1 | 41 | | 0.548441 | | 3 2 | 1 1 | 25 | | 0.358190 | | 3 2 | 2 1 | 26 | | 0.548584 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.061094 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.061110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.191294 Printed all double excitations greater than 0.058365 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= 0.392653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311545 8.477577 2 0.312943 8.515617 3 0.392656 10.684719 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.907022918329076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4548 % Double Excitation Contribution : 8.5452 % ||T1||/||T2|| : 3.2715 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 | | 0.564278 | | 2 3 | 2 1 | 41 | | -0.334153 | | 3 2 | 1 1 | 25 | | 0.564277 | | 3 2 | 2 1 | 26 | | -0.334152 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064863 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.064863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.191264 Printed all double excitations greater than 0.058464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6659 % Double Excitation Contribution : 8.3341 % ||T1||/||T2|| : 3.3165 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 | | -0.566503 | | 2 3 | 2 1 | 41 | | 0.332573 | | 3 2 | 1 1 | 25 | | 0.566503 | | 3 2 | 2 1 | 26 | | -0.332572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064503 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058106 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.058106 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.064503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9371 Printed all single excitations greater than 0.191485 Printed all double excitations greater than 0.057738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4876 % Double Excitation Contribution : 8.5124 % ||T1||/||T2|| : 3.2783 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 | | 0.358107 | | 2 3 | 2 1 | 41 | | 0.548448 | | 3 2 | 1 1 | 25 | | 0.358199 | | 3 2 | 2 1 | 26 | | 0.548590 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.061081 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.061096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.191298 Printed all double excitations greater than 0.058352 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= 0.312943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311601 8.479104 2 0.312985 8.516752 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.986694261326122 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6754 % Double Excitation Contribution : 8.3246 % ||T1||/||T2|| : 3.3185 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 | | 0.565073 | | 2 3 | 2 1 | 41 | | -0.334408 | | 3 2 | 1 1 | 25 | | 0.565073 | | 3 2 | 2 1 | 26 | | -0.334408 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063798 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.063798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.191495 Printed all double excitations greater than 0.057705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8886 % Double Excitation Contribution : 8.1114 % ||T1||/||T2|| : 3.3657 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 | | -0.567327 | | 2 3 | 2 1 | 41 | | 0.332764 | | 3 2 | 1 1 | 25 | | 0.567327 | | 3 2 | 2 1 | 26 | | -0.332764 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063448 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.063448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.191717 Printed all double excitations greater than 0.056961 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311601 8.479097 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 -106.988078052723452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6786 % Double Excitation Contribution : 8.3214 % ||T1||/||T2|| : 3.3192 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 | | 0.565076 | | 2 3 | 2 1 | 41 | | -0.334417 | | 3 2 | 1 1 | 25 | | 0.565076 | | 3 2 | 2 1 | 26 | | -0.334417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063778 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.063778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9330 Printed all single excitations greater than 0.191498 Printed all double excitations greater than 0.057694 ******************************************************************************* -------------------------- 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= 0.392499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090585922 8.4099120969 2 0.3126744558 8.5083047505 3 0.3916442731 10.6571827890 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.990620543689232 @@ 4 2 -106.987004680090749 @@ 4 3 -106.908034862830220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2336 % Double Excitation Contribution (+/-): 0.6632 % / 2.1031 % ||T1||/||T2|| : 5.9286 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 | | 0.571536 | | 2 3 | 2 1 | 41 | | -0.351557 | | 3 2 | 1 1 | 25 | | 0.571536 | | 3 2 | 2 1 | 26 | | -0.351557 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007127 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007127 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007689 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007791 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007791 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007689 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007891 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006818 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010102 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017041 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023493 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032437 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018357 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016638 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007537 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022836 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007095 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008309 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009680 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010957 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007931 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012206 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011214 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015900 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010336 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007514 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008982 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008181 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009927 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012669 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013570 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011630 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012978 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015461 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.017038 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008929 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010093 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008126 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009353 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009234 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011021 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010222 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012326 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016638 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007537 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022836 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006793 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008104 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011616 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007931 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012206 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015900 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010336 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008982 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009927 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015496 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011616 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021249 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023679 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028639 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012567 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015981 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011306 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013495 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014900 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017920 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006793 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008104 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007891 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015496 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021249 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028639 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015981 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009359 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013709 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018501 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011518 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010689 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013019 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012669 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013570 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011630 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012978 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015461 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017038 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008929 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010093 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008126 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009353 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009234 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011021 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010222 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012326 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009359 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013709 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018501 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011518 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010689 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013019 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006818 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010102 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013495 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017920 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017041 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023493 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032437 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018357 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007095 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008309 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009680 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010957 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023679 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011214 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011306 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007514 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012567 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014900 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197214 Printed all double excitations greater than 0.006653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1109 % Double Excitation Contribution (+/-): 0.6984 % / 2.1907 % ||T1||/||T2|| : 5.7977 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 | | -0.582368 | | 2 3 | 2 1 | 41 | | 0.342706 | | 3 2 | 1 1 | 25 | | 0.582368 | | 3 2 | 2 1 | 26 | | -0.342706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007286 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007286 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007868 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007868 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007868 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007868 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008062 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006965 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010294 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.018176 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024544 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033474 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018948 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017057 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007721 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023352 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006975 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008159 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009487 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010717 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007835 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012127 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011478 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015641 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010256 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007790 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008789 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008261 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009559 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012970 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013869 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011887 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013280 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015782 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017375 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009117 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010295 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008264 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009525 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009422 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011236 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010398 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012543 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017057 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007721 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023352 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007890 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.012307 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007835 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012127 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015641 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010256 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008789 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009559 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015915 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012307 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021799 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024803 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029332 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013161 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016343 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011835 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013739 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015483 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018209 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007890 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008062 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015915 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021799 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029332 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.016343 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010579 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014313 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018642 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011572 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010586 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012786 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012970 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013869 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011887 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013280 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015782 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017375 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009117 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010295 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008264 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009525 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009422 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011236 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010398 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012543 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010579 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014313 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018642 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011572 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010586 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012786 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006965 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010294 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013739 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018209 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.018176 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024544 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033474 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018948 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006975 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008159 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009487 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010717 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024803 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011478 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011835 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007790 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013161 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015483 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.006799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9271 % Double Excitation Contribution (+/-): 0.8699 % / 2.2029 % ||T1||/||T2|| : 5.6163 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 | | 0.381865 | | 2 3 | 2 1 | 41 | | 0.553287 | | 3 2 | 1 1 | 25 | | 0.381861 | | 3 2 | 2 1 | 26 | | 0.553281 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007427 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007537 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007537 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007428 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012032 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016705 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023055 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012213 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010803 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016216 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009791 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.011631 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013005 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010435 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011666 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.014821 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.016764 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016101 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019329 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.023290 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.026782 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008913 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.015510 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011040 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013421 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013883 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016848 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007901 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008890 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009109 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.009226 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.010166 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010144 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010995 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007260 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008053 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007892 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010803 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016216 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007514 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010283 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012394 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028309 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016101 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019329 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.026782 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.015510 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013421 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016848 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011125 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028309 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015755 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019841 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020806 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012811 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010541 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007342 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008539 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010923 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013002 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008248 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.009480 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008287 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009525 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008603 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010379 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010283 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012393 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011125 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015755 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020806 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.010541 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009791 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016794 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021819 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.030549 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.017684 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016323 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007100 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021634 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008889 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009109 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009226 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010165 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010144 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010995 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007260 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008053 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007892 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007514 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016793 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021819 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.030549 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.017683 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016323 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007100 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021634 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008539 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013002 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012032 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016705 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023056 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.012213 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.011631 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013005 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010435 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011666 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.014821 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.016764 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008248 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.009480 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008287 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009525 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008603 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010380 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019841 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.023291 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007342 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011041 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012811 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008913 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010923 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013884 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.007012 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= 0.391644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309050 8.409691 2 0.312666 8.508083 3 0.391636 10.656945 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.908043598883935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2336 % Double Excitation Contribution (+/-): 0.6632 % / 2.1031 % ||T1||/||T2|| : 5.9286 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 | | 0.571541 | | 2 3 | 2 1 | 41 | | -0.351550 | | 3 2 | 1 1 | 25 | | 0.571541 | | 3 2 | 2 1 | 26 | | -0.351550 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007127 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007127 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007689 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007791 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007791 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007689 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007891 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006818 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010102 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017041 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023494 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032437 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018357 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016638 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007538 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022836 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007095 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008309 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009680 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010957 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007931 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012206 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011214 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015900 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010336 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007514 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008981 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008180 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009927 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012669 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013570 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011630 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012978 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015461 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.017038 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008929 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010094 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008126 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009353 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009235 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011021 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010222 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012326 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016638 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007538 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022836 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006793 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008103 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011616 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007931 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012206 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015900 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010336 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008981 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009927 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015496 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011616 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021250 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023679 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028640 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012568 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015981 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011306 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013495 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014901 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017921 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006793 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008103 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007891 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015496 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021249 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028640 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015981 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009359 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013709 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018501 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011518 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010689 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013019 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012669 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013570 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011630 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012978 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015461 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017038 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008929 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010094 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008126 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009353 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009235 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011021 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010222 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012326 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009359 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013709 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018501 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011518 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010689 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013019 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006818 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010102 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013495 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017921 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017041 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023494 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032437 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018357 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007095 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008309 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009680 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010957 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023679 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011214 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011306 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007514 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012568 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014901 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197214 Printed all double excitations greater than 0.006653 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1109 % Double Excitation Contribution (+/-): 0.6984 % / 2.1907 % ||T1||/||T2|| : 5.7977 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 | | -0.582368 | | 2 3 | 2 1 | 41 | | 0.342706 | | 3 2 | 1 1 | 25 | | 0.582368 | | 3 2 | 2 1 | 26 | | -0.342706 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007286 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007286 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007868 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007868 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007868 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007868 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008062 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006965 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010294 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.018176 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024544 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033474 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018948 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017057 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007721 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023352 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006975 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008159 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009487 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010717 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007835 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012127 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011478 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015641 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010256 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007790 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008789 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008261 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009559 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012970 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013869 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011887 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013280 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015782 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017375 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009117 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010295 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008264 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009525 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009422 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011236 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010398 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012543 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017057 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007721 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023352 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007890 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.012307 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007835 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012127 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015641 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010256 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008789 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009559 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015915 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012307 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021799 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024803 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029332 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013161 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016343 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011835 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013739 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015483 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018209 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007890 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008062 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015915 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021799 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029332 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.016343 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010579 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014313 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018642 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011572 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010586 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012786 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012970 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013869 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011887 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013280 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015782 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017375 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009117 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010295 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008264 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009525 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009422 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011236 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010398 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012543 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010579 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014313 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018642 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011572 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010586 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012786 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006965 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010294 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013739 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018209 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.018176 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024544 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033474 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018948 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006975 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008159 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009487 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010717 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024803 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011478 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011835 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007790 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013161 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015483 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197090 Printed all double excitations greater than 0.006799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9271 % Double Excitation Contribution (+/-): 0.8699 % / 2.2029 % ||T1||/||T2|| : 5.6163 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 | | 0.381857 | | 2 3 | 2 1 | 41 | | 0.553293 | | 3 2 | 1 1 | 25 | | 0.381852 | | 3 2 | 2 1 | 26 | | 0.553286 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007428 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007537 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007537 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007428 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012032 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016705 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023055 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012213 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010803 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016216 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009791 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.011631 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013005 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010435 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011666 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.014821 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.016764 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016101 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019329 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.023291 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.026782 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008913 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.015510 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011041 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013421 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013883 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016848 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007901 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008889 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009109 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.009226 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.010165 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010144 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010995 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007260 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008053 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007892 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010803 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016216 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007514 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010283 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012394 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028309 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016102 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019329 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.026782 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.015510 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013421 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016848 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011124 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028309 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015755 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019840 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020805 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012810 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010541 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007341 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008539 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010923 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013001 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008248 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.009480 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008287 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009525 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008603 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010380 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010283 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012394 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011124 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015755 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020806 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.010541 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009791 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016794 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021819 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.030550 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.017684 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016323 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007100 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021634 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008889 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009109 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009225 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010165 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010144 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010995 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007260 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008053 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007892 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007514 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016793 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021819 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.030549 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.017684 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016323 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007100 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021634 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008539 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013002 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012032 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016705 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023055 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.012213 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.011631 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013005 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010435 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011666 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.014821 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.016764 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008248 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.009480 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008287 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009525 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008603 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010380 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019840 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.023291 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007342 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011041 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012811 | | 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008913 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010923 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013884 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.196903 Printed all double excitations greater than 0.007012 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= 0.312666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309069 8.410203 2 0.312704 8.509120 Converged root to diff. -0.000038 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.986974705249409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3156 % Double Excitation Contribution (+/-): 0.6424 % / 2.0420 % ||T1||/||T2|| : 6.0209 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 | | 0.571788 | | 2 3 | 2 1 | 41 | | -0.351656 | | 3 2 | 1 1 | 25 | | 0.571788 | | 3 2 | 2 1 | 26 | | -0.351656 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007120 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007120 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007677 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007780 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007780 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007677 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007836 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006788 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010095 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016529 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022918 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031872 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018049 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016530 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007505 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022787 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006897 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008128 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009534 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010822 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007625 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011886 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010954 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015595 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010166 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007447 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008911 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008157 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009901 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012269 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013207 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011362 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012712 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015185 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.016781 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008821 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009991 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008056 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009282 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009211 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010996 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010206 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012307 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016530 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007505 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022787 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006778 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008086 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011218 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007625 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011886 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015595 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010166 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008911 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009901 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014909 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011218 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020597 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023073 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028012 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012260 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015640 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011192 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013378 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014857 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017872 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006778 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008086 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007836 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014909 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020597 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028012 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015640 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009084 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013414 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018218 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011360 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010625 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012992 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012269 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013207 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011362 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012712 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015185 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016781 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008821 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009991 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008056 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009282 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009211 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010996 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010206 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012307 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009084 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013414 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018218 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011360 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010625 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012992 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006788 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010095 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013378 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017872 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016529 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022918 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031872 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018049 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006897 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008128 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009534 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010822 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023073 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010954 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011192 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007447 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012260 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014857 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.006554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1945 % Double Excitation Contribution (+/-): 0.6762 % / 2.1293 % ||T1||/||T2|| : 5.8859 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 | | -0.582767 | | 2 3 | 2 1 | 41 | | 0.342660 | | 3 2 | 1 1 | 25 | | 0.582767 | | 3 2 | 2 1 | 26 | | -0.342660 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007281 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007281 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007857 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007857 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007857 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007857 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008010 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006937 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010294 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017719 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023986 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032907 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018639 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016948 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007689 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023312 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006776 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.007974 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009339 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010578 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007543 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011829 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011209 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015347 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010094 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007717 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008716 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008232 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009535 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012557 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013496 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011606 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013004 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015498 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017111 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009006 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010190 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008193 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009454 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009402 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011214 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010386 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012528 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.016948 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007689 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023312 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007871 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011892 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007543 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011829 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015347 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010094 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008716 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009535 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015325 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011892 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021147 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024177 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028705 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012843 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015997 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011717 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013622 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015442 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018170 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007871 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008010 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015325 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021147 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028705 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015997 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010383 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014050 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018361 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011419 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010521 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012757 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012557 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013496 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011606 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013004 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015498 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017111 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009006 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010190 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008193 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009454 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009402 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011214 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010386 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012528 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010383 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014050 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018361 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011419 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010521 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012757 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006937 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010294 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013622 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018170 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017719 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023986 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032907 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018639 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006776 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007974 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009339 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010578 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024177 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011209 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011717 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007717 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012843 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015442 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.006700 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309066 8.410116 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.990613041749057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3186 % Double Excitation Contribution (+/-): 0.6416 % / 2.0398 % ||T1||/||T2|| : 6.0245 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 | | 0.571805 | | 2 3 | 2 1 | 41 | | -0.351655 | | 3 2 | 1 1 | 25 | | 0.571805 | | 3 2 | 2 1 | 26 | | -0.351655 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007119 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007119 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007676 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007780 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007780 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007676 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007833 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006786 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010094 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016507 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022891 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031843 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018037 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016527 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007504 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022785 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006893 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008123 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009530 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010817 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007621 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011879 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010943 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015588 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010162 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007444 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008910 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008156 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009903 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012254 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013192 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011347 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012697 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015173 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.016768 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008816 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009985 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008051 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009277 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009209 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010993 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010204 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012305 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016527 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007504 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022785 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006778 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008086 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011202 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007621 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011879 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015588 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010162 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008910 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009903 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014889 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011202 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020575 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023045 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027988 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012249 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015629 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011188 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013375 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014854 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017870 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006778 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008086 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007833 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014889 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020575 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027988 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015629 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009079 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013406 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018209 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011355 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010625 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012994 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012254 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013192 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011347 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012697 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015173 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016768 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008816 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009985 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008051 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009277 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009209 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010993 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010204 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012305 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009079 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013406 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018209 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011355 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010625 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012994 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006786 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010094 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013375 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017870 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016507 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022891 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031843 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018037 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006893 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008123 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009530 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010817 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023045 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010943 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011188 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007444 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012249 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014854 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.197300 Printed all double excitations greater than 0.006550 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9792313235 Total MP2 energy: -107.2910251939 Total CC2 energy: -107.2952605167 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2237661 | 6.08899 | 49110.992 | 92.08 | | ^1A1 | 2 | 0.2820241 | 7.67427 | 61897.132 | 92.55 | | ^1A1 | 3 | 0.2881718 | 7.84155 | 63246.397 | 91.40 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2228485 | 6.06402 | 48909.583 | 96.82 | | ^3A1 | 2 | 0.2768224 | 7.53272 | 60755.497 | 97.47 | | ^3A1 | 3 | 0.2805718 | 7.63475 | 61578.402 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2165235 | 5.89190 | 47521.410 | 92.02 | | ^1B1 | 2 | 0.2904884 | 7.90459 | 63754.832 | 92.21 | | ^1B1 | 3 | 0.2995050 | 8.14995 | 65733.757 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2160198 | 5.87820 | 47410.864 | 97.10 | | ^3B1 | 2 | 0.2894454 | 7.87621 | 63525.922 | 96.99 | | ^3B1 | 3 | 0.2970407 | 8.08289 | 65192.891 | 97.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2165235 | 5.89190 | 47521.410 | 92.02 | | ^1B2 | 2 | 0.2904884 | 7.90459 | 63754.832 | 92.21 | | ^1B2 | 3 | 0.2995050 | 8.14995 | 65733.757 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2160198 | 5.87820 | 47410.864 | 97.10 | | ^3B2 | 2 | 0.2894454 | 7.87621 | 63525.922 | 96.99 | | ^3B2 | 3 | 0.2970407 | 8.08289 | 65192.891 | 97.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2820238 | 7.67426 | 61897.065 | 92.15 | | ^1A2 | 2 | 0.2832911 | 7.70874 | 62175.214 | 92.42 | | ^1A2 | 3 | 0.3580632 | 9.74339 | 78585.783 | 91.98 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2805743 | 7.63481 | 61578.938 | 97.32 | | ^3A2 | 2 | 0.2829853 | 7.70042 | 62108.099 | 97.18 | | ^3A2 | 3 | 0.3572244 | 9.72057 | 78401.693 | 97.03 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0714943703 2 ^1A1 -107.0132364292 3 ^1A1 -107.0070887265 1 ^3A1 -107.0724120576 2 ^3A1 -107.0184381007 3 ^3A1 -107.0146886725 1 ^1B1 -107.0787370404 2 ^1B1 -107.0047721250 3 ^1B1 -106.9957554809 1 ^3B1 -107.0792407225 2 ^3B1 -107.0058151175 3 ^3B1 -106.9982198482 1 ^1B2 -107.0787370404 2 ^1B2 -107.0047721250 3 ^1B2 -106.9957554809 1 ^3B2 -107.0792407225 2 ^3B2 -107.0058151175 3 ^3B2 -106.9982198482 1 ^1A2 -107.0132367333 2 ^1A2 -107.0119693962 3 ^1A2 -106.9371973385 1 ^3A2 -107.0146862300 2 ^3A2 -107.0122751930 3 ^3A2 -106.9380361150 Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2952605167 Total CCSD energy: -107.2907820918 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2640535 | 7.18526 | 57953.035 | 95.35 | | ^1A1 | 2 | 0.3122954 | 8.49799 | 68540.922 | 95.28 | | ^1A1 | 3 | 0.3289356 | 8.95079 | 72193.021 | 95.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2617970 | 7.12386 | 57457.799 | 98.35 | | ^3A1 | 2 | 0.3029327 | 8.24322 | 66486.045 | 98.61 | | ^3A1 | 3 | 0.3089013 | 8.40563 | 67796.008 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2506618 | 6.82085 | 55013.902 | 95.14 | | ^1B1 | 2 | 0.3272581 | 8.90514 | 71824.842 | 95.39 | | ^1B1 | 3 | 0.3323289 | 9.04313 | 72937.772 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2481114 | 6.75146 | 54454.161 | 98.40 | | ^3B1 | 2 | 0.3248606 | 8.83991 | 71298.662 | 98.44 | | ^3B1 | 3 | 0.3284736 | 8.93822 | 72091.624 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2506618 | 6.82085 | 55013.902 | 95.14 | | ^1B2 | 2 | 0.3272581 | 8.90514 | 71824.842 | 95.39 | | ^1B2 | 3 | 0.3323289 | 9.04313 | 72937.772 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2481114 | 6.75146 | 54454.161 | 98.40 | | ^3B2 | 2 | 0.3248606 | 8.83991 | 71298.662 | 98.44 | | ^3B2 | 3 | 0.3284736 | 8.93822 | 72091.624 | 98.46 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3122962 | 8.49801 | 68541.100 | 95.10 | | ^1A2 | 2 | 0.3135933 | 8.53331 | 68825.778 | 95.35 | | ^1A2 | 3 | 0.3938236 | 10.71648 | 86434.283 | 95.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3088991 | 8.40557 | 67795.523 | 98.52 | | ^3A2 | 2 | 0.3131150 | 8.52029 | 68720.793 | 98.44 | | ^3A2 | 3 | 0.3924995 | 10.68045 | 86143.674 | 98.42 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0267286308 2 ^1A1 -106.9784866709 3 ^1A1 -106.9618464816 1 ^3A1 -107.0289850921 2 ^3A1 -106.9878493787 3 ^3A1 -106.9818807497 1 ^1B1 -107.0401203082 2 ^1B1 -106.9635240279 3 ^1B1 -106.9584531471 1 ^3B1 -107.0426706746 2 ^3B1 -106.9659214825 3 ^3B1 -106.9623084829 1 ^1B2 -107.0401203082 2 ^1B2 -106.9635240279 3 ^1B2 -106.9584531471 1 ^3B2 -107.0426706746 2 ^3B2 -106.9659214825 3 ^3B2 -106.9623084829 1 ^1A2 -106.9784858591 2 ^1A2 -106.9771887714 3 ^1A2 -106.8969585197 1 ^3A2 -106.9818829597 2 ^3A2 -106.9776671191 3 ^3A2 -106.8982826275 Total SCF energy: -106.9792313235 Total RSTAR energy: -107.2907820918 Total CC3 energy: -107.2996791359 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2597137 | 7.06717 | 57000.570 | 91.14 | | ^1A1 | 2 | 0.3116000 | 8.47907 | 68388.289 | 92.07 | | ^1A1 | 3 | 0.3250955 | 8.84630 | 71350.225 | 90.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2580875 | 7.02292 | 56643.664 | 96.49 | | ^3A1 | 2 | 0.3040131 | 8.27262 | 66723.162 | 97.49 | | ^3A1 | 3 | 0.3090673 | 8.41015 | 67832.422 | 97.32 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2483660 | 6.75838 | 54510.030 | 91.33 | | ^1B1 | 2 | 0.3246979 | 8.83548 | 71262.943 | 91.54 | | ^1B1 | 3 | 0.3317858 | 9.02835 | 72818.565 | 91.75 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2467166 | 6.71350 | 54148.029 | 96.93 | | ^3B1 | 2 | 0.3229595 | 8.78818 | 70881.421 | 96.88 | | ^3B1 | 3 | 0.3284966 | 8.93885 | 72096.668 | 97.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2483660 | 6.75838 | 54510.030 | 91.33 | | ^1B2 | 2 | 0.3246979 | 8.83548 | 71262.943 | 91.54 | | ^1B2 | 3 | 0.3317858 | 9.02835 | 72818.565 | 91.75 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2467166 | 6.71350 | 54148.029 | 96.93 | | ^3B2 | 2 | 0.3229595 | 8.78818 | 70881.421 | 96.88 | | ^3B2 | 3 | 0.3284966 | 8.93885 | 72096.668 | 97.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3116011 | 8.47910 | 68388.532 | 91.68 | | ^1A2 | 2 | 0.3129849 | 8.51675 | 68692.239 | 91.89 | | ^1A2 | 3 | 0.3926562 | 10.68472 | 86178.078 | 91.49 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3090661 | 8.41012 | 67832.166 | 97.32 | | ^3A2 | 2 | 0.3127044 | 8.50912 | 68630.689 | 97.19 | | ^3A2 | 3 | 0.3916355 | 10.65695 | 85954.064 | 96.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0399654290 2 ^1A1 -106.9880791608 3 ^1A1 -106.9745835896 1 ^3A1 -107.0415916125 2 ^3A1 -106.9956660376 3 ^3A1 -106.9906118762 1 ^1B1 -107.0513131620 2 ^1B1 -106.9749812738 3 ^1B1 -106.9678933376 1 ^3B1 -107.0529625605 2 ^3B1 -106.9767196170 3 ^3B1 -106.9711825430 1 ^1B2 -107.0513131620 2 ^1B2 -106.9749812738 3 ^1B2 -106.9678933376 1 ^3B2 -107.0529625605 2 ^3B2 -106.9767196170 3 ^3B2 -106.9711825430 1 ^1A2 -106.9880780527 2 ^1A2 -106.9866942613 3 ^1A2 -106.9070229183 1 ^3A2 -106.9906130417 2 ^3A2 -106.9869747052 3 ^3A2 -106.9080435989 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15538.369 1607.239 Date and time (Linux) : Wed Oct 9 17:16:08 2019 Host name : nazare040.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 19 minutes 0 seconds Total wall time used in DALTON: 26 minutes 48 seconds Date and time (Linux) : Wed Oct 9 17:16:08 2019 Host name : nazare040.cluster