************************************************************************ *************** 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 16:52:57 2019 Host name : nazare064.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 3.100 ******************************************************************* *********** 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 0.83606037 Isotope 1 3 : 0.00000000 0.00000000 -2.26393963 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 -2.2639396330 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.788553 0.000000 1.000000 0.000000 IC 13.788553 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 36652.07 MHz ( 1.222581 cm-1) @ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620 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: 0.19 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383075 -2.492828 -1.599431 -0.723491 -0.182350 -0.108024 Huckel EWMO eigenvalues for symmetry : 2 -0.735488 -0.124512 Huckel EWMO eigenvalues for symmetry : 3 -0.735488 -0.124512 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:52:57 2019 Host name : nazare064.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.34 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.874652418 1.71D+00 -1.07D+02 4 1 1 0 Virial theorem: -V/T = 1.975315 @ MULPOP Li 0.89; F -0.89; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.953127310 9.32D-01 -7.85D-02 4 1 1 0 Virial theorem: -V/T = 2.016259 @ MULPOP Li 0.54; F -0.54; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -106.978557671 9.47D-02 -2.54D-02 4 1 1 0 Virial theorem: -V/T = 2.002127 @ MULPOP Li 0.58; F -0.58; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.979362244 2.24D-02 -8.05D-04 4 1 1 0 Virial theorem: -V/T = 2.000718 @ MULPOP Li 0.58; F -0.58; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -106.979424885 3.59D-03 -6.26D-05 4 1 1 0 Virial theorem: -V/T = 2.000899 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 6 -106.979428118 5.96D-04 -3.23D-06 4 1 1 0 Virial theorem: -V/T = 2.000916 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 7 -106.979428202 1.03D-04 -8.39D-08 4 1 1 0 Virial theorem: -V/T = 2.000916 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 8 -106.979428203 1.86D-05 -1.16D-09 4 1 1 0 Virial theorem: -V/T = 2.000918 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 9 -106.979428203 2.70D-06 -5.34D-11 4 1 1 0 Virial theorem: -V/T = 2.000917 @ MULPOP Li 0.58; F -0.58; ----------------------------------------------------------------------------- @ 10 -106.979428203 5.82D-07 -1.32D-12 4 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -106.979428202847 5.82D-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 -26.10616345 -2.44501603 -1.36766811 -0.48777681 -0.00664854 0.06281021 0.10299140 0.18331867 0.22650022 0.31478122 0.37399220 0.52273964 0.71771589 0.75279191 0.77105292 0.92280333 1.06369241 1.30998337 1.37165724 2.01137222 2.50988359 2.98801172 4.00438507 4.48646755 2 B1 -0.46519097 0.03694390 0.12772934 0.27449921 0.37153529 0.71684876 0.75073704 0.90921197 0.95165477 1.24420683 2.73593550 4.31585765 7.56257422 7.56684961 9.17379040 9.40042664 3 B2 -0.46519097 0.03694390 0.12772934 0.27449921 0.37153529 0.71684876 0.75073704 0.90921197 0.95165477 1.24420683 2.73593550 4.31585765 7.56257422 7.56684961 9.17379040 9.40042664 4 A2 0.22650022 0.71771589 0.77105292 2.50988359 7.56831698 9.08948675 E(LUMO) : -0.00664854 au (symmetry 1) - E(HOMO) : -0.46519097 au (symmetry 3) ------------------------------------------ gap : 0.45854243 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.563 0.078 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.979428202847 @ Nuclear repulsion: 8.709677419355 @ Electronic energy: -115.689105622202 @ Final gradient norm: 0.000000581846 Date and time (Linux) : Wed Oct 9 16:52:57 2019 Host name : nazare064.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 -0.0000 -0.9976 -0.0313 0.0092 0.0274 0.0007 -0.0646 2 Li :s -0.0002 0.0004 0.1449 -0.4921 -0.3170 0.3347 -0.8856 3 Li :s -0.0016 0.0128 -0.0157 0.0713 0.4284 -0.0600 -1.2626 4 Li :s 0.0000 -0.0004 -0.0718 0.2729 -1.0086 0.1606 2.8759 5 Li :pz -0.0044 0.1242 0.1649 -0.5718 0.2922 0.1480 0.4468 6 Li :pz 0.0024 -0.0666 -0.0737 0.3153 -0.0076 -0.9602 0.3899 7 Li :pz 0.0017 -0.0475 -0.0649 0.2314 0.2830 1.2809 -0.4470 8 Li :dxx 0.0002 -0.0024 -0.0082 0.0217 -0.0211 -0.0156 0.0669 9 Li :dyy 0.0002 -0.0024 -0.0082 0.0217 -0.0211 -0.0156 0.0669 10 Li :dzz -0.0006 0.0102 0.0058 -0.0163 -0.0218 0.0348 0.0920 11 Li :dxx 0.0002 -0.0009 -0.0063 0.0085 0.0643 0.0542 -0.2225 12 Li :dyy 0.0002 -0.0009 -0.0063 0.0085 0.0643 0.0542 -0.2225 13 Li :dzz 0.0000 -0.0023 -0.0030 0.0417 0.0257 -0.1075 -0.4384 14 Li :fxxz -0.0000 -0.0026 -0.0035 0.0068 0.0029 0.0308 -0.0062 15 Li :fyyz -0.0000 -0.0026 -0.0035 0.0068 0.0029 0.0308 -0.0062 16 Li :fzzz -0.0003 0.0010 0.0008 0.0016 0.0001 0.0301 -0.0145 17 F :s -0.9947 0.0009 -0.0096 0.0029 0.0005 0.0008 0.0000 18 F :s 0.0183 -0.0157 0.9371 0.0727 0.0247 -0.0548 -0.0251 19 F :s -0.0069 0.0044 0.0021 -0.0062 -0.0019 -0.0126 -0.0136 20 F :s 0.0028 -0.0417 0.0089 0.0723 0.0262 0.0208 0.0845 21 F :pz 0.0006 0.0099 -0.0189 0.9116 -0.0302 0.0006 -0.0322 22 F :pz 0.0002 0.0017 -0.0161 0.0008 0.0017 -0.0059 0.0134 23 F :pz -0.0014 0.0129 0.0054 0.0321 -0.0089 0.0376 0.0153 29 F :dzz -0.0029 0.0017 0.0054 -0.0126 -0.0008 -0.0087 -0.0120 Orbital 8 9 10 11 12 13 14 1 Li :s 0.0634 0.0000 0.0346 -0.1391 0.1192 -0.0000 -0.0149 2 Li :s 0.7597 0.0000 -0.2346 0.1555 -0.2772 0.0000 -0.2848 3 Li :s 0.5606 -0.0000 0.0029 -0.5025 -0.3965 0.0000 0.4947 4 Li :s -1.5256 -0.0000 0.0791 1.8060 -0.8415 -0.0000 -0.0890 5 Li :pz -0.8366 -0.0000 1.6280 -1.8256 -3.2519 -0.0000 1.3877 6 Li :pz 1.9203 0.0000 -2.8079 1.5554 3.1074 0.0000 -0.2631 7 Li :pz -0.4763 0.0000 0.0297 0.4904 0.8206 0.0000 -0.6836 8 Li :dxx -0.0666 0.1182 -0.1283 0.1395 -0.3127 -0.6101 0.0722 9 Li :dyy -0.0666 -0.1182 -0.1283 0.1395 -0.3127 0.6101 0.0722 10 Li :dzz -0.0598 -0.0000 0.1925 0.4234 -0.0423 -0.0000 0.0489 11 Li :dxx 0.3759 -0.5797 0.3033 -0.5039 0.5852 0.3959 -0.1001 12 Li :dyy 0.3759 0.5797 0.3033 -0.5039 0.5852 -0.3959 -0.1001 13 Li :dzz -0.2085 0.0000 -0.6813 -0.9246 0.1844 0.0000 0.4258 14 Li :fxxz -0.0768 0.0253 0.0760 -0.1045 -0.1477 0.2766 -0.4546 15 Li :fyyz -0.0768 -0.0253 0.0760 -0.1045 -0.1477 -0.2766 -0.4546 16 Li :fzzz -0.0952 -0.0000 0.1410 -0.0686 -0.2576 -0.0000 0.3473 17 F :s -0.0017 0.0000 0.0193 0.0096 -0.0090 0.0000 0.0447 18 F :s -0.0823 0.0000 0.2473 0.1391 0.1171 0.0000 0.1528 19 F :s -0.0303 0.0000 -0.1131 -0.0412 -0.0599 0.0000 0.0639 20 F :s 0.2725 -0.0000 0.6407 0.2620 1.0045 -0.0000 -1.8195 21 F :pz 0.1035 -0.0000 0.1095 -0.0234 -0.2973 -0.0000 -0.2387 22 F :pz 0.0410 0.0000 -0.1158 -0.0105 0.1598 0.0000 -0.0427 23 F :pz -0.0504 -0.0000 0.3354 0.1786 -0.4229 -0.0000 0.3565 24 F :dxx -0.0031 -0.0004 -0.0125 -0.0055 -0.0047 0.0013 0.0014 25 F :dyy -0.0031 0.0004 -0.0125 -0.0055 -0.0047 -0.0013 0.0014 26 F :dzz -0.0018 0.0000 -0.0112 -0.0025 -0.0032 0.0000 0.0013 27 F :dxx -0.0180 -0.0027 -0.0839 -0.0269 -0.0439 -0.0024 0.0563 28 F :dyy -0.0180 0.0027 -0.0839 -0.0269 -0.0439 0.0024 0.0563 29 F :dzz -0.0308 0.0000 -0.0849 -0.0407 -0.0639 0.0000 0.0597 30 F :fxxz -0.0036 0.0003 0.0083 0.0004 -0.0120 0.0005 0.0034 31 F :fyyz -0.0036 -0.0003 0.0083 0.0004 -0.0120 -0.0005 0.0034 32 F :fzzz -0.0026 -0.0000 0.0078 0.0005 -0.0111 -0.0000 0.0027 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.2298 -0.2873 -0.2432 0.0699 3.7026 0.2862 -0.0000 2 Li :px 0.0630 0.4887 -1.6000 0.6821 -4.0131 -0.2776 0.0000 3 Li :px 0.0920 -1.0600 1.1874 -0.2966 -0.6889 -0.0745 -0.0000 4 Li :dxz -0.0188 -0.0217 -0.0255 -0.2425 -0.1731 1.1265 0.0000 5 Li :dxz -0.0394 0.1484 0.3425 1.1905 0.1835 -0.7977 -0.0000 6 Li :fxxx 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 0.2041 7 Li :fxyy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 -0.6124 8 Li :fxzz -0.0080 -0.0127 0.0574 -0.0541 0.1876 -0.4079 -0.0000 9 F :px -0.9140 0.0691 0.1030 -0.2869 -0.0991 -0.0234 -0.0000 10 F :px 0.0068 0.0072 -0.0041 0.1729 0.0137 0.0225 0.0000 11 F :px -0.0552 -0.0003 0.0103 -0.2410 -0.0602 0.1379 0.0000 13 F :dxz 0.0103 -0.0008 0.0024 -0.0095 -0.0112 -0.0301 0.0000 14 F :fxxx -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 0.0001 15 F :fxyy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 -0.0003 16 F :fxzz -0.0016 -0.0005 0.0005 -0.0127 -0.0000 -0.0019 -0.0000 Orbital 8 9 10 11 1 Li :px -3.2042 4.8881 -0.7364 1.1517 2 Li :px 1.0389 -1.2269 0.1663 -0.6709 3 Li :px 1.4125 -2.2561 0.3367 -0.4198 4 Li :dxz -0.9257 -0.5313 -0.4146 0.6498 5 Li :dxz 0.2031 0.0600 -0.4659 -0.0787 6 Li :fxxx 0.3138 -0.3235 0.0419 -0.0433 7 Li :fxyy 0.3138 -0.3235 0.0419 -0.0433 8 Li :fxzz -0.4744 -0.7694 -0.4356 0.3219 9 F :px 0.2696 0.1466 -0.2130 0.2322 10 F :px 0.0543 0.0148 -1.5345 -0.1019 11 F :px 0.5752 0.4511 2.3325 -0.8657 12 F :dxz 0.0163 0.0095 0.0076 -0.0051 13 F :dxz -0.0208 -0.0336 0.0451 1.1004 14 F :fxxx -0.0052 -0.0023 0.1040 0.0134 15 F :fxyy -0.0052 -0.0023 0.1040 0.0134 16 F :fxzz -0.0041 -0.0001 0.1043 0.0114 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.2298 -0.2873 -0.2432 0.0699 3.7026 0.2862 0.0000 2 Li :py 0.0630 0.4887 -1.6000 0.6821 -4.0131 -0.2776 0.0000 3 Li :py 0.0920 -1.0600 1.1874 -0.2966 -0.6889 -0.0745 -0.0000 4 Li :dyz -0.0188 -0.0217 -0.0255 -0.2425 -0.1731 1.1265 0.0000 5 Li :dyz -0.0394 0.1484 0.3425 1.1905 0.1835 -0.7977 -0.0000 6 Li :fxxy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 -0.6124 7 Li :fyyy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 0.2041 8 Li :fyzz -0.0080 -0.0127 0.0574 -0.0541 0.1876 -0.4079 -0.0000 9 F :py -0.9140 0.0691 0.1030 -0.2869 -0.0991 -0.0234 -0.0000 10 F :py 0.0068 0.0072 -0.0041 0.1729 0.0137 0.0225 0.0000 11 F :py -0.0552 -0.0003 0.0103 -0.2410 -0.0602 0.1379 0.0000 13 F :dyz 0.0103 -0.0008 0.0024 -0.0095 -0.0112 -0.0301 0.0000 14 F :fxxy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 -0.0003 15 F :fyyy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 0.0001 16 F :fyzz -0.0016 -0.0005 0.0005 -0.0127 -0.0000 -0.0019 -0.0000 Orbital 8 9 10 11 1 Li :py -3.2042 4.8881 -0.7364 1.1517 2 Li :py 1.0389 -1.2269 0.1663 -0.6709 3 Li :py 1.4125 -2.2561 0.3367 -0.4198 4 Li :dyz -0.9257 -0.5313 -0.4146 0.6498 5 Li :dyz 0.2031 0.0600 -0.4659 -0.0787 6 Li :fxxy 0.3138 -0.3235 0.0419 -0.0433 7 Li :fyyy 0.3138 -0.3235 0.0419 -0.0433 8 Li :fyzz -0.4744 -0.7694 -0.4356 0.3219 9 F :py 0.2696 0.1466 -0.2130 0.2322 10 F :py 0.0543 0.0148 -1.5345 -0.1019 11 F :py 0.5752 0.4511 2.3325 -0.8657 12 F :dyz 0.0163 0.0095 0.0076 -0.0051 13 F :dyz -0.0208 -0.0336 0.0451 1.1004 14 F :fxxy -0.0052 -0.0023 0.1040 0.0134 15 F :fyyy -0.0052 -0.0023 0.1040 0.0134 16 F :fyzz -0.0041 -0.0001 0.1043 0.0114 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2364 1.2203 0.7943 -0.1140 0.0362 0.0383 2 Li :dxy 1.1594 -0.7918 -0.4564 0.0087 -0.0197 0.0000 3 Li :fxyz -0.0506 -0.5532 0.8288 -0.2175 0.0333 0.0768 4 F :dxy 0.0008 -0.0026 0.0072 -0.0113 -0.0200 1.1633 5 F :dxy 0.0054 0.0049 0.0156 1.0303 0.0022 -0.5984 6 F :fxyz -0.0006 -0.0010 0.0002 -0.0010 1.0007 0.0209 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 16:52:57 2019 Host name : nazare064.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 : -107.2924328595980796 Iter. 1: Coupled cluster CC2 energy : -107.2922309089341013 Iter. 2: Coupled cluster CC2 energy : -107.2958271281458309 Iter. 3: Coupled cluster CC2 energy : -107.2972390984834021 Iter. 4: Coupled cluster CC2 energy : -107.2971340901002577 Iter. 5: Coupled cluster CC2 energy : -107.2971052844229263 Iter. 6: Coupled cluster CC2 energy : -107.2971527674650787 Iter. 7: Coupled cluster CC2 energy : -107.2971592188192602 Iter. 8: Coupled cluster CC2 energy : -107.2971568045177833 Iter. 9: Coupled cluster CC2 energy : -107.2971568387901726 Iter. 10: Coupled cluster CC2 energy : -107.2971566415013456 Iter. 11: Coupled cluster CC2 energy : -107.2971565703308698 Iter. 12: Coupled cluster CC2 energy : -107.2971565699628940 CC2 energy converged to within 0.10D-07 is -107.297156569963 Final 2-norm of the CC vector function: 3.66386204D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9794282028 Total MP2 energy: -107.2924328596 Total CC2 energy: -107.2971565700 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20710 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070252382 5.6334432977 2 0.2574540983 7.0056823855 3 0.2623841509 7.1398359399 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.090131331766784 @@ 1 2 -107.039702471655545 @@ 1 3 -107.034772419094352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6758 % Double Excitation Contribution : 8.3242 % ||T1||/||T2|| : 3.3186 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 | | 0.873487 | | 1 1 | 2 4 | 86 | | -0.304735 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.066292 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.071883 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.058708 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.061404 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.088431 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.061063 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.061404 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.088431 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.061063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.191495 Printed all double excitations greater than 0.057703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0716 % Double Excitation Contribution : 7.9284 % ||T1||/||T2|| : 3.4078 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 | | 0.600243 | | 2 2 | 2 1 | 114 | | 0.290735 | | 3 3 | 1 1 | 128 | | -0.600243 | | 3 3 | 2 1 | 129 | | -0.290735 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064909 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.073824 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.057924 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.057924 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064909 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.073824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191908 Printed all double excitations greater than 0.056315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8172 % Double Excitation Contribution : 9.1828 % ||T1||/||T2|| : 3.1448 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 | | 0.617200 | | 2 2 | 2 1 | 114 | | 0.257157 | | 3 3 | 1 1 | 128 | | 0.617200 | | 3 3 | 2 1 | 129 | | 0.257157 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064990 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.074619 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.074677 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.064082 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.064082 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064990 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.074619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.190596 Printed all double excitations greater than 0.060606 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41278 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2059038223 5.6029280190 2 0.2531640501 6.8889442351 3 0.2564208658 6.9775666992 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.091252747659397 @@ 1 2 -107.043992519875388 @@ 1 3 -107.040735704145604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7199 % Double Excitation Contribution (+/-): 1.1966 % / 2.0835 % ||T1||/||T2|| : 5.4301 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 | | 0.889918 | | 1 1 | 2 4 | 86 | | -0.319467 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.041181 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.044963 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.041181 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.044963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2604 % Double Excitation Contribution (+/-): 1.1297 % / 1.6099 % ||T1||/||T2|| : 5.9583 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 | | 0.600147 | | 2 2 | 2 1 | 114 | | 0.313087 | | 3 3 | 1 1 | 128 | | 0.600147 | | 3 3 | 2 1 | 129 | | 0.313087 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007507 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.008334 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.008901 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.011656 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.009378 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.017072 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017818 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007895 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008551 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.008899 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.009718 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018834 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019635 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.010044 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010446 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.013194 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.013859 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007768 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008530 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.016472 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.017556 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007613 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008108 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.009390 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010224 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007507 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.008334 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.008901 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.011656 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.009378 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.017072 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017818 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007895 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008551 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.008899 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.009718 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018834 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019635 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.010044 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.010446 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.013194 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.013859 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007768 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008530 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.016472 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.017556 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007613 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008108 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009390 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010224 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.013874 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.032375 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011376 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015691 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007449 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.024512 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013164 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008543 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011650 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032525 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.025589 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.012013 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.029299 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.028131 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.010964 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009800 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011978 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013594 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006642 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.019155 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.021489 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.025589 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.012013 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018012 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.014329 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011404 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.007507 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007397 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008367 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010121 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.029299 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.028131 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.014329 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011404 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.007062 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.010964 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009800 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.007507 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011978 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013594 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007397 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006642 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.019155 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.021489 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008367 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010121 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.013874 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.032375 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011376 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015691 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007449 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.024512 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013164 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008543 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.011650 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007191 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007191 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007191 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197241 Printed all double excitations greater than 0.006621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1123 % Double Excitation Contribution (+/-): 0.8557 % / 2.0320 % ||T1||/||T2|| : 5.7991 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 | | -0.611169 | | 2 2 | 2 1 | 114 | | -0.303114 | | 3 3 | 1 1 | 128 | | 0.611169 | | 3 3 | 2 1 | 129 | | 0.303114 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.036351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033986 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1935651979 5.2671769710 2 0.2717839765 7.3956182076 3 0.2773843983 7.5480134352 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.103591372018059 @@ 2 2 -107.025372593427150 @@ 2 3 -107.019772171691727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4792 % Double Excitation Contribution : 8.5208 % ||T1||/||T2|| : 3.2766 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 | | 0.871147 | | 1 2 | 2 1 | 62 | | -0.308792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.061221 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.061722 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.087242 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.060574 | | 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.062345 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.073581 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.100345 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.068974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8571 % Double Excitation Contribution : 8.1429 % ||T1||/||T2|| : 3.3587 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 | | 0.844508 | | 2 1 | 2 4 | 47 | | 0.417847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057399 | | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.059086 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088128 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059945 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.086405 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059866 | | 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.060095 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.066050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191684 Printed all double excitations greater than 0.057072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9349 % Double Excitation Contribution : 8.0651 % ||T1||/||T2|| : 3.3763 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 | | 0.251308 | | 1 2 | 2 1 | 62 | | 0.790322 | | 1 2 | 3 1 | 63 | | 0.401143 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | -0.057368 | | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.094169 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065503 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.079475 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.057788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.191765 Printed all double excitations greater than 0.056798 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1931649338 5.2562852306 2 0.2708777555 7.3709586784 3 0.2748201788 7.4782374740 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.103991636122402 @@ 2 2 -107.026278814480264 @@ 2 3 -107.022336391162384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8676 % Double Excitation Contribution (+/-): 1.0017 % / 2.1306 % ||T1||/||T2|| : 5.5610 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 | | 0.890659 | | 1 2 | 2 1 | 62 | | -0.327100 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.041005 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.044546 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.050495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9047 % Double Excitation Contribution (+/-): 1.0530 % / 2.0423 % ||T1||/||T2|| : 5.5953 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 | | 0.858444 | | 2 1 | 2 4 | 47 | | 0.435343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.039140 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044200 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040270 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0215 % Double Excitation Contribution (+/-): 0.9569 % / 2.0216 % ||T1||/||T2|| : 5.7074 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 | | 0.272016 | | 1 2 | 2 1 | 62 | | 0.792703 | | 1 2 | 3 1 | 63 | | 0.412393 | | 1 2 | 4 1 | 64 | | 0.203028 | | 1 2 | 6 1 | 66 | | -0.197208 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043656 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | 0.035139 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034517 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1935651979 5.2671769710 2 0.2717839765 7.3956182076 3 0.2773843983 7.5480134352 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.103591372018045 @@ 3 2 -107.025372593427150 @@ 3 3 -107.019772171691713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4792 % Double Excitation Contribution : 8.5208 % ||T1||/||T2|| : 3.2766 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 | | 0.871147 | | 1 3 | 2 1 | 68 | | -0.308792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.062345 | | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.073581 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.100345 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.068974 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.061221 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.061722 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.087242 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.060574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.191290 Printed all double excitations greater than 0.058381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8571 % Double Excitation Contribution : 8.1429 % ||T1||/||T2|| : 3.3587 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 | | 0.844508 | | 3 1 | 2 4 | 47 | | 0.417847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.057399 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.086405 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.059866 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.059086 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088128 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.059945 | | 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.060095 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.066050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.191684 Printed all double excitations greater than 0.057072 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9349 % Double Excitation Contribution : 8.0651 % ||T1||/||T2|| : 3.3763 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 | | 0.251308 | | 1 3 | 2 1 | 68 | | 0.790322 | | 1 3 | 3 1 | 69 | | 0.401143 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.079475 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.057788 | | 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | -0.057368 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.094169 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.191765 Printed all double excitations greater than 0.056798 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1931649338 5.2562852306 2 0.2708777555 7.3709586784 3 0.2748201788 7.4782374740 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.103991636122402 @@ 3 2 -107.026278814480264 @@ 3 3 -107.022336391162369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8676 % Double Excitation Contribution (+/-): 1.0017 % / 2.1306 % ||T1||/||T2|| : 5.5610 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 | | 0.890659 | | 1 3 | 2 1 | 68 | | -0.327100 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.050495 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.044546 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.041005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9047 % Double Excitation Contribution (+/-): 1.0530 % / 2.0423 % ||T1||/||T2|| : 5.5953 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 | | 0.858444 | | 3 1 | 2 4 | 47 | | 0.435343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043824 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039140 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044200 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.196880 Printed all double excitations greater than 0.035187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0215 % Double Excitation Contribution (+/-): 0.9569 % / 2.0216 % ||T1||/||T2|| : 5.7074 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 | | 0.272016 | | 1 3 | 2 1 | 68 | | 0.792703 | | 1 3 | 3 1 | 69 | | 0.412393 | | 1 3 | 4 1 | 70 | | 0.203028 | | 1 3 | 6 1 | 72 | | -0.197208 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039648 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043656 | | 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | -0.035139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.196999 Printed all double excitations greater than 0.034517 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 16558 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2574537182 7.0056720415 2 0.2587460301 7.0408376382 3 0.3330933187 9.0639302724 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.039702851788775 @@ 4 2 -107.038410539850659 @@ 4 3 -106.964063251281118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6253 % Double Excitation Contribution : 8.3747 % ||T1||/||T2|| : 3.3077 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 | | 0.598696 | | 2 3 | 2 1 | 41 | | 0.289988 | | 3 2 | 1 1 | 25 | | 0.598875 | | 3 2 | 2 1 | 26 | | 0.290078 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.069613 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061831 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061813 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.191442 Printed all double excitations greater than 0.057878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9123 % Double Excitation Contribution : 8.0877 % ||T1||/||T2|| : 3.3711 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 | | 0.601569 | | 2 3 | 2 1 | 41 | | 0.287654 | | 3 2 | 1 1 | 25 | | -0.601373 | | 3 2 | 2 1 | 26 | | -0.287562 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.069307 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.061940 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061962 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.191742 Printed all double excitations greater than 0.056878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4305 % Double Excitation Contribution : 8.5695 % ||T1||/||T2|| : 3.2664 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 | | -0.299593 | | 2 3 | 2 1 | 41 | | 0.588351 | | 3 2 | 1 1 | 25 | | -0.299429 | | 3 2 | 2 1 | 26 | | 0.588035 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.059180 | | 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | 0.059213 | | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.066798 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.066760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.191239 Printed all double excitations greater than 0.058547 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 33062 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2564231522 6.9776289137 2 0.2584715765 7.0333693760 3 0.3326611907 9.0521714714 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.040733417803523 @@ 4 2 -107.038684993445813 @@ 4 3 -106.964495379280450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1123 % Double Excitation Contribution (+/-): 0.8557 % / 2.0320 % ||T1||/||T2|| : 5.7991 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 | | 0.611124 | | 2 3 | 2 1 | 41 | | 0.303066 | | 3 2 | 1 1 | 25 | | 0.611244 | | 3 2 | 2 1 | 26 | | 0.303126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034960 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9745 % Double Excitation Contribution (+/-): 0.8844 % / 2.1411 % ||T1||/||T2|| : 5.6615 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 | | 0.617534 | | 2 3 | 2 1 | 41 | | 0.295783 | | 3 2 | 1 1 | 25 | | -0.617376 | | 3 2 | 2 1 | 26 | | -0.295710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.035802 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196951 Printed all double excitations greater than 0.034788 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7702 % Double Excitation Contribution (+/-): 1.0264 % / 2.2035 % ||T1||/||T2|| : 5.4737 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 | | -0.315575 | | 2 3 | 2 1 | 41 | | 0.599742 | | 3 2 | 1 1 | 25 | | -0.315487 | | 3 2 | 2 1 | 26 | | 0.599587 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011555 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014379 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020708 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008142 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014101 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.008937 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.011724 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.007983 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.016251 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.018174 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008524 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009321 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.018859 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.020454 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.018596 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.018999 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.026570 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029809 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.011537 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013009 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013773 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.019598 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.020772 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.010010 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010333 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.009986 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.010409 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.007674 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.008165 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009700 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010362 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008146 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.014106 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | 0.007362 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008373 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009792 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.010640 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.026724 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.018596 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019003 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029820 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.011541 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013776 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.020776 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010151 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.026720 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012551 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017727 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018329 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011475 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012557 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.013038 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.013807 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008307 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009179 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.016308 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.017383 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009790 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.010638 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.010157 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012556 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018332 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.008939 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.011727 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020727 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021321 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.033684 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012814 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015659 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.023653 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.010007 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010331 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.009984 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.010407 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.007671 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.008163 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009696 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010358 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | 0.007360 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008371 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020728 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021315 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.033672 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012810 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015656 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.023648 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.012562 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011563 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014384 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020711 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.007982 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.016256 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.018180 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008527 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009324 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.018865 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.020460 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.013041 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.013811 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008308 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009181 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.016312 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.017386 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.017730 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.026579 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013013 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011480 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.019602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.007189 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 : -107.2971565699628940 Iter. 1: Coupled cluster CCSD energy : -107.2862721790775282 Iter. 2: Coupled cluster CCSD energy : -107.2897386572029177 Iter. 3: Coupled cluster CCSD energy : -107.2918093791216876 Iter. 4: Coupled cluster CCSD energy : -107.2916158500081707 Iter. 5: Coupled cluster CCSD energy : -107.2915260100593713 Iter. 6: Coupled cluster CCSD energy : -107.2915042805904733 Iter. 7: Coupled cluster CCSD energy : -107.2914925551244210 Iter. 8: Coupled cluster CCSD energy : -107.2914860796116301 Iter. 9: Coupled cluster CCSD energy : -107.2914871945993553 Iter. 10: Coupled cluster CCSD energy : -107.2914872898123662 Iter. 11: Coupled cluster CCSD energy : -107.2914875201997091 Iter. 12: Coupled cluster CCSD energy : -107.2914875527268350 Iter. 13: Coupled cluster CCSD energy : -107.2914875086000706 Iter. 14: Coupled cluster CCSD energy : -107.2914874765469335 Iter. 15: Coupled cluster CCSD energy : -107.2914874705679438 CCSD energy converged to within 0.10D-07 is -107.291487470568 Final 2-norm of the CC vector function: 1.32413008D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2971565700 Total CCSD energy: -107.2914874706 +--------------------------------------------+ ! 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 0.2478269697 6.7437148908 2 0.2904647023 7.9039466130 3 0.3064487453 8.3388945502 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.043660500841639 @@ 1 2 -107.001022768295186 @@ 1 3 -106.985038725225294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2418 % Double Excitation Contribution : 4.7582 % ||T1||/||T2|| : 4.4740 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 | | 0.867634 | | 1 1 | 2 4 | 86 | | -0.347179 | | 1 1 | 4 4 | 88 | | -0.196042 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.055402 | | 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | -0.053774 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.055142 | | 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.048792 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.055142 | | 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.048792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195184 Printed all double excitations greater than 0.043627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1717 % Double Excitation Contribution : 4.8283 % ||T1||/||T2|| : 4.4397 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 | | 0.579648 | | 2 2 | 2 1 | 114 | | 0.333349 | | 3 3 | 1 1 | 128 | | -0.579648 | | 3 3 | 2 1 | 129 | | -0.333349 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052527 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.052527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.195112 Printed all double excitations greater than 0.043947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0120 % Double Excitation Contribution : 4.9880 % ||T1||/||T2|| : 4.3644 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 | | 0.625071 | | 2 2 | 2 1 | 114 | | 0.270174 | | 3 3 | 1 1 | 128 | | 0.625071 | | 3 3 | 2 1 | 129 | | 0.270174 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.052542 | | 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.046750 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.052542 | | 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.046750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044668 -------------------------- 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 0.2446564944 6.6574418683 2 0.2821594570 7.6779493937 3 0.2874642488 7.8223001208 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.046830976177375 @@ 1 2 -107.009328013537655 @@ 1 3 -107.004023221765948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3511 % Double Excitation Contribution (+/-): 0.4830 % / 1.1659 % ||T1||/||T2|| : 7.7231 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 | | 0.865535 | | 1 1 | 2 4 | 86 | | -0.360294 | | 1 1 | 4 4 | 88 | | -0.227116 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.026376 | | 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.026838 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.027626 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.027626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5477 % Double Excitation Contribution (+/-): 0.5173 % / 0.9350 % ||T1||/||T2|| : 8.2374 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 | | 0.561424 | | 2 2 | 2 1 | 114 | | 0.352903 | | 3 3 | 1 1 | 128 | | 0.561424 | | 3 3 | 2 1 | 129 | | 0.352903 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.004942 | | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.006300 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005118 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005811 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009268 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005677 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005126 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.008913 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.010003 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.005642 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006611 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.005147 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.011659 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.013121 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.008213 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.009070 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.008477 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009794 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005249 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006009 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.004971 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.005910 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.011024 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.013140 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.006576 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.007822 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.006367 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.007785 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.005360 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.004942 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006300 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005118 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005811 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009268 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005677 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.005126 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008913 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010003 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005642 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006611 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.005147 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011659 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013121 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008213 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009070 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.008477 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.009794 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005249 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006009 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.004971 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.005910 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011024 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013140 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.006576 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.007822 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006367 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.007785 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.005360 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.006667 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019444 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.007293 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012986 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006293 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.020855 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009893 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008345 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012186 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.006172 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.014852 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.013828 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.005326 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.017591 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.015410 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.007083 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.005681 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008623 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009808 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004841 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013328 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015805 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.013828 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.005326 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.012177 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.012108 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007793 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.006193 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.006194 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.006390 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007752 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009055 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.017591 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.015410 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.012108 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007793 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009414 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007083 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.005681 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.006193 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008623 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009808 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.006194 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.006390 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004841 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013328 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015805 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007752 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009055 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006667 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.019444 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007293 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012986 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006293 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020855 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009893 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008345 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012186 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.006172 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006653 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007215 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007215 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006653 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007215 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.198542 Printed all double excitations greater than 0.004820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4646 % Double Excitation Contribution (+/-): 0.3596 % / 1.1758 % ||T1||/||T2|| : 8.0080 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 | | -0.579291 | | 2 2 | 2 1 | 114 | | -0.346116 | | 3 3 | 1 1 | 128 | | 0.579291 | | 3 3 | 2 1 | 129 | | 0.346116 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006706 | | 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005440 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005849 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009701 | | 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005732 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.008844 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.010463 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.005160 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.006660 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.005497 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.011632 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.013727 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007612 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009161 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008545 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010213 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | -0.006016 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.005060 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.006154 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011204 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.013636 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | 0.006238 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.007747 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.006480 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.008066 | | 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.005313 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006706 | | 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | -0.005440 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005849 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009701 | | 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005732 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.008844 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.010463 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.005160 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006660 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.005497 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.011632 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.013727 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.007612 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009161 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.008545 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.010213 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006016 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.005060 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.006154 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.011204 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.013636 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.006238 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.007747 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.006480 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008066 | | 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | -0.005313 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007203 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020581 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.007683 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013518 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006566 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.021647 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.010148 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008336 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012066 | | 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005542 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.017604 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.004998 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.016263 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014088 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.020973 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.005108 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.008507 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008486 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010802 | | 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.005198 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.013533 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.016730 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.004998 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.016263 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.013873 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006900 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013792 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006997 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005508 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007245 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007298 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009314 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.014088 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.020973 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006900 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013792 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.010119 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.005108 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008507 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | -0.006997 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008486 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010802 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005508 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007245 | | 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.005198 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013533 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016730 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007298 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009314 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.007203 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020581 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.007683 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013518 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006566 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021647 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.010148 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008336 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012066 | | 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005542 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006881 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007451 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007344 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006881 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007344 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.004957 ******************************************************************************* -------------------------- 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 0.2308208401 6.2809545623 2 0.3083727684 8.3912498798 3 0.3124585318 8.5024291596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.060666630515300 @@ 2 2 -106.983114702207160 @@ 2 3 -106.979028938726103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0452 % Double Excitation Contribution : 4.9548 % ||T1||/||T2|| : 4.3798 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 | | 0.867631 | | 1 2 | 2 1 | 62 | | -0.347110 | | 1 2 | 4 1 | 64 | | -0.207954 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.055340 | | 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.048886 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.070186 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2616 % Double Excitation Contribution : 4.7384 % ||T1||/||T2|| : 4.4838 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 | | 0.810735 | | 2 1 | 2 4 | 47 | | 0.482335 | | 2 1 | 3 4 | 48 | | -0.199481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.050189 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.053623 | | 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046579 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.051855 | | 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046055 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.048951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2177 % Double Excitation Contribution : 4.7823 % ||T1||/||T2|| : 4.4621 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 | | 0.287593 | | 1 2 | 2 1 | 62 | | 0.752972 | | 1 2 | 3 1 | 63 | | 0.453015 | | 1 2 | 6 1 | 66 | | -0.206602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.062572 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.059070 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.047965 | | 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.045136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043737 ******************************************************************************* -------------------------- 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 0.2284737497 6.2170869843 2 0.3059223372 8.3245702564 3 0.3083724689 8.3912417322 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.063013720893906 @@ 2 2 -106.985565133353077 @@ 2 3 -106.983115001625038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3567 % Double Excitation Contribution (+/-): 0.4200 % / 1.2233 % ||T1||/||T2|| : 7.7365 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 | | 0.868490 | | 1 2 | 2 1 | 62 | | -0.370961 | | 1 2 | 4 1 | 64 | | -0.230968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.027846 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.034400 | | 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.032194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4194 % Double Excitation Contribution (+/-): 0.4232 % / 1.1574 % ||T1||/||T2|| : 7.8909 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 | | 0.799927 | | 2 1 | 2 4 | 47 | | 0.496159 | | 2 1 | 3 4 | 48 | | -0.214460 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025679 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4278 % Double Excitation Contribution (+/-): 0.3959 % / 1.1764 % ||T1||/||T2|| : 7.9122 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 | | 0.317454 | | 1 2 | 2 1 | 62 | | 0.729486 | | 1 2 | 3 1 | 63 | | 0.457543 | | 1 2 | 4 1 | 64 | | 0.203192 | | 1 2 | 6 1 | 66 | | -0.236494 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.028255 | | 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025078 ******************************************************************************* -------------------------- 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 0.2308208401 6.2809545623 2 0.3083727684 8.3912498798 3 0.3124585318 8.5024291596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.060666630515300 @@ 3 2 -106.983114702207160 @@ 3 3 -106.979028938726103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0452 % Double Excitation Contribution : 4.9548 % ||T1||/||T2|| : 4.3798 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 | | 0.867631 | | 1 3 | 2 1 | 68 | | -0.347110 | | 1 3 | 4 1 | 70 | | -0.207954 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.070186 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064636 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.055340 | | 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.048886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2616 % Double Excitation Contribution : 4.7384 % ||T1||/||T2|| : 4.4838 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 | | 0.810735 | | 3 1 | 2 4 | 47 | | 0.482335 | | 3 1 | 3 4 | 48 | | -0.199481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | -0.050189 | | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.051855 | | 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.046055 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.053623 | | 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.046579 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.048951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195204 Printed all double excitations greater than 0.043536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2177 % Double Excitation Contribution : 4.7823 % ||T1||/||T2|| : 4.4621 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 | | 0.287593 | | 1 3 | 2 1 | 68 | | 0.752972 | | 1 3 | 3 1 | 69 | | 0.453015 | | 1 3 | 6 1 | 72 | | -0.206602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.047965 | | 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.045136 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.062572 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.059070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043737 ******************************************************************************* -------------------------- 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 0.2284737497 6.2170869843 2 0.3059223372 8.3245702564 3 0.3083724689 8.3912417322 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.063013720893906 @@ 3 2 -106.985565133353077 @@ 3 3 -106.983115001625038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3567 % Double Excitation Contribution (+/-): 0.4200 % / 1.2233 % ||T1||/||T2|| : 7.7365 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 | | 0.868490 | | 1 3 | 2 1 | 68 | | -0.370961 | | 1 3 | 4 1 | 70 | | -0.230968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.034400 | | 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.032194 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.027846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198350 Printed all double excitations greater than 0.025638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4194 % Double Excitation Contribution (+/-): 0.4232 % / 1.1574 % ||T1||/||T2|| : 7.8909 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 | | 0.799927 | | 3 1 | 2 4 | 47 | | 0.496159 | | 3 1 | 3 4 | 48 | | -0.214460 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.025681 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.025679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.025145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4278 % Double Excitation Contribution (+/-): 0.3959 % / 1.1764 % ||T1||/||T2|| : 7.9122 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 | | 0.317454 | | 1 3 | 2 1 | 68 | | 0.729486 | | 1 3 | 3 1 | 69 | | 0.457543 | | 1 3 | 4 1 | 70 | | 0.203192 | | 1 3 | 6 1 | 72 | | -0.236494 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.028255 | | 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198422 Printed all double excitations greater than 0.025078 ******************************************************************************* -------------------------- 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 0.2904640152 7.9039279164 2 0.2917183064 7.9380589153 3 0.3724021631 10.1335783399 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.001023455380164 @@ 4 2 -106.999769164213120 @@ 4 3 -106.919085307498150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9898 % Double Excitation Contribution : 5.0102 % ||T1||/||T2|| : 4.3542 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 | | 0.579091 | | 2 3 | 2 1 | 41 | | 0.333024 | | 3 2 | 1 1 | 25 | | 0.579091 | | 3 2 | 2 1 | 26 | | 0.333024 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047161 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.047161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.194925 Printed all double excitations greater than 0.044767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2267 % Double Excitation Contribution : 4.7733 % ||T1||/||T2|| : 4.4665 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 | | 0.581057 | | 2 3 | 2 1 | 41 | | 0.331910 | | 3 2 | 1 1 | 25 | | -0.581058 | | 3 2 | 2 1 | 26 | | -0.331911 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.046362 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.046362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1561 % Double Excitation Contribution : 4.8439 % ||T1||/||T2|| : 4.4322 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 | | -0.361687 | | 2 3 | 2 1 | 41 | | 0.563947 | | 3 2 | 1 1 | 25 | | -0.361594 | | 3 2 | 2 1 | 26 | | 0.563800 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.045266 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.045255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.195096 Printed all double excitations greater than 0.044018 ******************************************************************************* -------------------------- 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 0.2874650779 7.8223226817 2 0.2913005346 7.9266907665 3 0.3714730254 10.1082952178 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.004022392666883 @@ 4 2 -107.000186936005889 @@ 4 3 -106.920014445169599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4646 % Double Excitation Contribution (+/-): 0.3596 % / 1.1758 % ||T1||/||T2|| : 8.0080 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 | | 0.579324 | | 2 3 | 2 1 | 41 | | 0.346042 | | 3 2 | 1 1 | 25 | | 0.579324 | | 3 2 | 2 1 | 26 | | 0.346042 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006881 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006881 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007344 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007451 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007451 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007344 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006707 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.005441 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005851 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009702 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009788 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.012959 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.022998 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.009017 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013740 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006549 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021731 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005730 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.005159 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006658 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.007611 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009158 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006265 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006895 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010668 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.005047 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005507 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006935 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007295 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.009165 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008845 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.010463 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.005497 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011633 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013729 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008546 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010214 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005060 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006155 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.011205 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.013637 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006480 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008066 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013740 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006549 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.021731 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005311 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005000 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006265 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010668 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005047 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006935 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009165 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005620 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005536 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007820 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.005000 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.010503 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014089 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018564 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.005108 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.007176 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008486 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010582 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005216 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013533 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016649 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006013 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.006236 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.007743 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.005311 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005620 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005536 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006707 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007820 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010503 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018564 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007176 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005730 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.005172 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007603 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013260 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.005869 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008640 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012205 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.008845 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010463 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.005497 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.011633 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013729 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.008546 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.010214 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.005060 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.006155 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.011205 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.013637 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.006480 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.008066 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005172 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.007603 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013260 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.005869 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008640 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012205 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005441 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005851 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009702 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010582 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005216 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016649 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009788 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.012959 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022998 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009017 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.005159 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006658 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007611 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.009158 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006013 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006236 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007743 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014089 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006895 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008486 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005507 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005108 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013533 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.004956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3913 % Double Excitation Contribution (+/-): 0.3710 % / 1.2377 % ||T1||/||T2|| : 7.8206 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 | | 0.589791 | | 2 3 | 2 1 | 41 | | 0.337881 | | 3 2 | 1 1 | 25 | | -0.589792 | | 3 2 | 2 1 | 26 | | -0.337882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007028 | | 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007028 | | 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007511 | | 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007511 | | 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007511 | | 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007511 | | 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006834 | | 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005546 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005946 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009866 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.011667 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014187 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023904 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009430 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014083 | | 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.006700 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022198 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005578 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.006480 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007392 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008901 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006375 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007070 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010582 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.005075 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005673 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006754 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007308 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008828 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.008975 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.010617 | | 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.005592 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.011784 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013913 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.008669 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010363 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.005109 | | 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.006237 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.011380 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.013850 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.006560 | | 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.008181 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014083 | | 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006700 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022198 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.005158 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.005331 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006375 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010582 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.005075 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006754 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008828 | | 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.006088 | | 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | 0.005083 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008102 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005331 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.010843 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014789 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019027 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.005358 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.007332 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.008853 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010729 | | 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.005312 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014005 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.016869 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.005828 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.006046 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.007506 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.005158 | | 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | -0.006088 | | 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005083 | | 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006834 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008102 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.010843 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019027 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007332 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005578 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007259 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008676 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013571 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.006041 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008566 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011988 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008975 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010617 | | 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.005592 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011784 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.013913 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008669 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010363 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.005109 | | 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.006237 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.011380 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.013850 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.006560 | | 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.008181 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007259 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.008676 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013571 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.006041 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008566 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011988 | | 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005546 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005946 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009866 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010729 | | 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005312 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.016869 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011667 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.014187 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.023903 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009430 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006480 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007392 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008901 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.005828 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.006046 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.007506 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014789 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007070 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008853 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005673 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.005358 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014005 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.005073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3691 % Double Excitation Contribution (+/-): 0.4133 % / 1.2176 % ||T1||/||T2|| : 7.7664 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 | | -0.381552 | | 2 3 | 2 1 | 41 | | 0.561991 | | 3 2 | 1 1 | 25 | | -0.381569 | | 3 2 | 2 1 | 26 | | 0.562017 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006678 | | 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006677 | | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007139 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007220 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007220 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007138 | | 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006513 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.006464 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.009476 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015665 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.005730 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.008740 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015103 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | -0.005712 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.009474 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.008406 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.010288 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.011419 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.013795 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009563 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009505 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.014118 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.017918 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007126 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008391 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010573 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012838 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015917 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005538 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.005817 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.006477 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.007038 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.008159 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.005794 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.006828 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007847 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009430 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.008740 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.015102 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006472 | | 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | -0.005390 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.006603 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.008189 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013351 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009562 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009504 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.017918 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.007126 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010573 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015916 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013352 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007921 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011661 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012657 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.005149 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.005326 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006498 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009762 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011759 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.008220 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.009917 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005291 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006395 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.010764 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.013203 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.006603 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.008189 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007921 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012656 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | -0.005712 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.009474 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011033 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.011995 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.022221 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008785 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013530 | | 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006288 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.020833 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.005817 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.006477 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.007038 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008159 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.005794 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.006828 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007848 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009431 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006472 | | 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | -0.005390 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011034 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011996 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.022222 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008785 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013531 | | 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006288 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.020834 | | 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006512 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.006498 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.011758 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.006463 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.009475 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015665 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.005729 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.008406 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.010288 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.011418 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.013794 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.008220 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.009917 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.005291 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.006394 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.010763 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.013202 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011660 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.014117 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.005326 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008391 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.005149 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.009762 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012837 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198362 Printed all double excitations greater than 0.005108 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 : -107.2914874705679438 Iter. 1: Coupled cluster CC3 energy : -107.3011728567189067 Iter. 2: Coupled cluster CC3 energy : -107.3005109127656027 Iter. 3: Coupled cluster CC3 energy : -107.3006397841386246 Iter. 4: Coupled cluster CC3 energy : -107.3007261730363098 Iter. 5: Coupled cluster CC3 energy : -107.3007396800372533 Iter. 6: Coupled cluster CC3 energy : -107.3007307499985501 Iter. 7: Coupled cluster CC3 energy : -107.3007313419650615 Iter. 8: Coupled cluster CC3 energy : -107.3007322995755146 Iter. 9: Coupled cluster CC3 energy : -107.3007320237728379 Iter. 10: Coupled cluster CC3 energy : -107.3007321272231849 Iter. 11: Coupled cluster CC3 energy : -107.3007321424308174 Iter. 12: Coupled cluster CC3 energy : -107.3007321090216095 Iter. 13: Coupled cluster CC3 energy : -107.3007321107119765 CC3 energy converged to within 0.10D-07 is -107.300732110712 Final 2-norm of the CC vector function: 1.55579448D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2914874706 Total CC3 energy: -107.3007321107 +--------------------------------------------+ ! 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= 0.306449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2427068965 6.6043906100 2 0.2888791638 7.8608019159 3 0.3009489500 8.1892375055 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.058025214251842 @@ 1 2 -107.011852946931086 @@ 1 3 -106.999783160732889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3978 % Double Excitation Contribution : 9.6022 % ||T1||/||T2|| : 3.0683 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 | | 0.846747 | | 1 1 | 2 4 | 86 | | -0.332321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.070899 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.077855 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066788 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.096397 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066788 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.096397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.190156 Printed all double excitations greater than 0.061975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4652 % Double Excitation Contribution : 8.5348 % ||T1||/||T2|| : 3.2736 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 | | 0.566356 | | 2 2 | 2 1 | 114 | | 0.330189 | | 3 3 | 1 1 | 128 | | -0.566356 | | 3 3 | 2 1 | 129 | | -0.330189 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065940 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076474 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065940 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.076474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.191275 Printed all double excitations greater than 0.058429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7328 % Double Excitation Contribution : 10.2672 % ||T1||/||T2|| : 2.9563 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 | | 0.599485 | | 2 2 | 2 1 | 114 | | 0.280350 | | 3 3 | 1 1 | 128 | | 0.599485 | | 3 3 | 2 1 | 129 | | 0.280350 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.067694 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.078559 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.076291 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.069252 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.069252 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.067694 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.189455 Printed all double excitations greater than 0.064085 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= 0.300949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242728 6.604963 2 0.288887 7.861018 3 0.300971 8.189850 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.999760638544700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4240 % Double Excitation Contribution : 9.5760 % ||T1||/||T2|| : 3.0729 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 | | 0.846877 | | 1 1 | 2 4 | 86 | | -0.332357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.070762 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.077774 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066617 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.096211 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066617 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.096211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.190183 Printed all double excitations greater than 0.061890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4815 % Double Excitation Contribution : 8.5185 % ||T1||/||T2|| : 3.2771 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 | | 0.566402 | | 2 2 | 2 1 | 114 | | 0.330232 | | 3 3 | 1 1 | 128 | | -0.566402 | | 3 3 | 2 1 | 129 | | -0.330232 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065827 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076382 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065827 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.076382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.191292 Printed all double excitations greater than 0.058373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7615 % Double Excitation Contribution : 10.2385 % ||T1||/||T2|| : 2.9609 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 | | 0.599582 | | 2 2 | 2 1 | 114 | | 0.280392 | | 3 3 | 1 1 | 128 | | 0.599582 | | 3 3 | 2 1 | 129 | | 0.280392 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.067559 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.078447 | | 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.076076 | | 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.069126 | | 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | 0.069126 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.067559 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.078447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.189485 Printed all double excitations greater than 0.063995 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= 0.288887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242775 6.606253 2 0.288904 7.861471 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.011828352109774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4805 % Double Excitation Contribution : 9.5195 % ||T1||/||T2|| : 3.0830 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 | | 0.847153 | | 1 1 | 2 4 | 86 | | -0.332456 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.070468 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.077600 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.066244 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.095808 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.066244 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.095808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9308 Printed all single excitations greater than 0.190242 Printed all double excitations greater than 0.061707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5169 % Double Excitation Contribution : 8.4831 % ||T1||/||T2|| : 3.2845 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 | | 0.566523 | | 2 2 | 2 1 | 114 | | 0.330289 | | 3 3 | 1 1 | 128 | | -0.566523 | | 3 3 | 2 1 | 129 | | -0.330289 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065584 | | 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.076184 | | 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065584 | | 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.076184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.191329 Printed all double excitations greater than 0.058251 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242960 6.611280 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242960 6.611281 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 -107.057772008689497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6840 % Double Excitation Contribution : 9.3160 % ||T1||/||T2|| : 3.1200 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 | | 0.847954 | | 1 1 | 2 4 | 86 | | -0.333210 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.069401 | | 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.076960 | | 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | -0.064861 | | 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | 0.094321 | | 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | -0.064861 | | 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | 0.094321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9311 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061044 -------------------------- 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= 0.287464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2406688355 6.5489321510 2 0.2824028001 7.6845710967 3 0.2868218182 7.8048186956 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.060063275181335 @@ 1 2 -107.018329310566145 @@ 1 3 -107.013910292483970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2889 % Double Excitation Contribution (+/-): 1.3331 % / 2.3779 % ||T1||/||T2|| : 5.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.862055 | | 1 1 | 2 4 | 86 | | -0.349624 | | 1 1 | 4 4 | 88 | | -0.218693 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044180 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048678 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044180 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.038528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2216 % Double Excitation Contribution (+/-): 1.2101 % / 1.5683 % ||T1||/||T2|| : 5.9154 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 | | 0.560729 | | 2 2 | 2 1 | 114 | | 0.351712 | | 3 3 | 1 1 | 128 | | 0.560729 | | 3 3 | 2 1 | 129 | | 0.351712 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007818 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010048 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.010361 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.007711 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.016843 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017636 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009990 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.010899 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007446 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008028 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018060 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019342 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012072 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012760 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.011647 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012933 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007000 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007723 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007508 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012495 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014675 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007357 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008597 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007240 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008768 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007818 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010048 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.010361 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.007711 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.016843 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017636 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009990 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010899 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.007446 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.008028 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018060 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019342 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012072 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.012760 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.011647 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012933 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007000 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007723 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007508 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012495 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014675 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007357 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008597 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007240 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008768 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011269 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.029494 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011080 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015982 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007440 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023183 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014753 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010219 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013460 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032190 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.028289 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.010208 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.030747 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025912 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012897 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009573 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011584 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012750 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015217 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017981 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.028289 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.010208 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023097 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019999 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012817 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010298 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008094 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008243 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008601 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010205 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.030747 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025912 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019999 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012817 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012646 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012897 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009573 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010298 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011584 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012750 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008094 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008243 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015217 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017981 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008601 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010205 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.011269 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029494 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011080 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015982 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007440 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023183 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014753 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010219 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013460 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007069 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007736 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007736 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007069 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007736 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.006667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0629 % Double Excitation Contribution (+/-): 0.7265 % / 2.2106 % ||T1||/||T2|| : 5.7486 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 | | -0.575152 | | 2 2 | 2 1 | 114 | | -0.345236 | | 3 3 | 1 1 | 128 | | 0.575152 | | 3 3 | 2 1 | 129 | | 0.345236 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.034952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034276 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= 0.286822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240661 6.548723 2 0.282397 7.684405 3 0.286816 7.804651 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.013916454137373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2889 % Double Excitation Contribution (+/-): 1.3331 % / 2.3779 % ||T1||/||T2|| : 5.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 85 | | 0.862055 | | 1 1 | 2 4 | 86 | | -0.349624 | | 1 1 | 4 4 | 88 | | -0.218693 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044180 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048678 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044180 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196254 Printed all double excitations greater than 0.038528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2216 % Double Excitation Contribution (+/-): 1.2101 % / 1.5683 % ||T1||/||T2|| : 5.9154 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 | | 0.560729 | | 2 2 | 2 1 | 114 | | 0.351712 | | 3 3 | 1 1 | 128 | | 0.560729 | | 3 3 | 2 1 | 129 | | 0.351712 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007818 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010048 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.010361 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.007711 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.016843 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017636 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009990 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.010899 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007446 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008028 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018060 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019342 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012072 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012760 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.011647 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012933 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.007000 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007723 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007508 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012495 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014675 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007357 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008597 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007240 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008768 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007818 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010048 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.010361 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.007711 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.016843 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017636 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009990 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010899 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.007446 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.008028 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018060 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019342 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012072 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.012760 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.011647 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012933 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.007000 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007723 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007508 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012495 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014675 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007357 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008597 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007240 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008768 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011269 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.029494 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011080 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015982 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007440 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023183 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014753 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010219 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013460 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032190 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.028289 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.010208 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.030747 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025912 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012897 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009573 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011584 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012750 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015217 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017981 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.028289 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.010208 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023097 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019999 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012817 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010298 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008094 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008243 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008601 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010205 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.030747 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025912 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019999 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012817 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012646 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012897 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009573 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010298 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011584 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012750 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008094 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008243 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015217 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017981 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008601 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010205 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.011269 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029494 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011080 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015982 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007440 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023183 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014753 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010219 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013460 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007069 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007736 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007736 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007069 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007736 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197202 Printed all double excitations greater than 0.006667 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0629 % Double Excitation Contribution (+/-): 0.7265 % / 2.2106 % ||T1||/||T2|| : 5.7486 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 | | -0.575152 | | 2 2 | 2 1 | 114 | | -0.345236 | | 3 3 | 1 1 | 128 | | 0.575152 | | 3 3 | 2 1 | 129 | | 0.345236 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.034952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034276 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= 0.282397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240696 6.549673 2 0.282408 7.684725 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.018323651928881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2994 % Double Excitation Contribution (+/-): 1.3288 % / 2.3718 % ||T1||/||T2|| : 5.1013 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 | | 0.862116 | | 1 1 | 2 4 | 86 | | -0.349614 | | 1 1 | 4 4 | 88 | | -0.218703 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.044099 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.048594 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.044099 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.048594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196265 Printed all double excitations greater than 0.038474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2271 % Double Excitation Contribution (+/-): 1.2072 % / 1.5657 % ||T1||/||T2|| : 5.9215 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 | | 0.560758 | | 2 2 | 2 1 | 114 | | 0.351709 | | 3 3 | 1 1 | 128 | | 0.560758 | | 3 3 | 2 1 | 129 | | 0.351709 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007813 | | 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010045 | | 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.010340 | | 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.007699 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.016813 | | 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.017606 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.009976 | | 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.010884 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.007435 | | 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008016 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.018040 | | 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.019322 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.012060 | | 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.012748 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.011638 | | 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.012923 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.006996 | | 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.007718 | | 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007503 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.012492 | | 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.014672 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007356 | | 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.008594 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.007239 | | 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.008766 | | 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007813 | | 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.010045 | | 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.010340 | | 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.007699 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.016813 | | 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.017606 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.009976 | | 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.010884 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | 0.007435 | | 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | -0.008016 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.018040 | | 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.019322 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.012060 | | 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.012748 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.011638 | | 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.012923 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.006996 | | 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.007718 | | 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007503 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.012492 | | 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.014672 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007356 | | 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.008594 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.007239 | | 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.008766 | | 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.011248 | | 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.029455 | | 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.011069 | | 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015975 | | 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007437 | | 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023178 | | 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.014734 | | 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010214 | | 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.013457 | | 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.032119 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.028236 | | 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.010188 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.030704 | | 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.025872 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.012879 | | 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.009561 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011576 | | 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012743 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.015212 | | 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017975 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | -0.028236 | | 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.010188 | | 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023059 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.019977 | | 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.012799 | | 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | 0.010286 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.008091 | | 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.008238 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008600 | | 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.010202 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.030704 | | 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.025872 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.019977 | | 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.012799 | | 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.012641 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012879 | | 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.009561 | | 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | 0.010286 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011576 | | 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012743 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.008091 | | 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.008238 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.015212 | | 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017975 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.008600 | | 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.010202 | | 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.011248 | | 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.029455 | | 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.011069 | | 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015975 | | 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007437 | | 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023178 | | 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.014734 | | 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.010214 | | 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.013457 | | 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007069 | | 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007735 | | 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007735 | | 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007069 | | 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007735 | | 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.197208 Printed all double excitations greater than 0.006661 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240821 6.553073 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240822 6.553112 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 -107.059909653493918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3855 % Double Excitation Contribution (+/-): 1.2887 % / 2.3258 % ||T1||/||T2|| : 5.1639 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 | | 0.862387 | | 1 1 | 2 4 | 86 | | -0.349914 | | 1 1 | 4 4 | 88 | | -0.219059 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.043369 | | 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.047908 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.043369 | | 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.047908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038024 ******************************************************************************* -------------------------- 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= 0.312459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272667948 6.1842440720 2 0.3054244061 8.3110208623 3 0.3112030481 8.4682657097 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.073465315892363 @@ 2 2 -106.995307704580725 @@ 2 3 -106.989529062593391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4016 % Double Excitation Contribution : 9.5984 % ||T1||/||T2|| : 3.0689 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 | | 0.845839 | | 1 2 | 2 1 | 62 | | -0.335566 | | 1 2 | 4 1 | 64 | | -0.202894 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.064745 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066475 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094714 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072604 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.107065 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0933 % Double Excitation Contribution : 8.9067 % ||T1||/||T2|| : 3.1980 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 | | 0.792058 | | 2 1 | 2 4 | 47 | | 0.477098 | | 2 1 | 3 4 | 48 | | -0.191300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.060016 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088576 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087190 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.067268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2056 % Double Excitation Contribution : 8.7944 % ||T1||/||T2|| : 3.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.273763 | | 1 2 | 2 1 | 62 | | 0.739515 | | 1 2 | 3 1 | 63 | | 0.444869 | | 1 2 | 4 1 | 64 | | 0.193403 | | 1 2 | 6 1 | 66 | | -0.200788 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092243 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064388 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059311 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= 0.311203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227272 6.184391 2 0.305430 8.311169 3 0.311202 8.468247 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 -106.989529765796874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4070 % Double Excitation Contribution : 9.5930 % ||T1||/||T2|| : 3.0699 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 | | 0.845862 | | 1 2 | 2 1 | 62 | | -0.335587 | | 1 2 | 4 1 | 64 | | -0.202898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.064726 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066442 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094678 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072573 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.107030 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.190165 Printed all double excitations greater than 0.061945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0978 % Double Excitation Contribution : 8.9022 % ||T1||/||T2|| : 3.1989 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 | | 0.792089 | | 2 1 | 2 4 | 47 | | 0.477095 | | 2 1 | 3 4 | 48 | | -0.191291 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.059990 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088545 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087158 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.067252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190890 Printed all double excitations greater than 0.059673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2056 % Double Excitation Contribution : 8.7944 % ||T1||/||T2|| : 3.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 61 | | 0.273775 | | 1 2 | 2 1 | 62 | | 0.739509 | | 1 2 | 3 1 | 63 | | 0.444870 | | 1 2 | 4 1 | 64 | | 0.193401 | | 1 2 | 6 1 | 66 | | -0.200787 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | 0.092244 | | 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064387 | | 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | 0.078789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059311 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= 0.305430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227287 6.184782 2 0.305441 8.311469 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 -106.995291243449657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4317 % Double Excitation Contribution : 9.5683 % ||T1||/||T2|| : 3.0743 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 | | 0.845980 | | 1 2 | 2 1 | 62 | | -0.335630 | | 1 2 | 4 1 | 64 | | -0.202918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.064645 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.066267 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.094493 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.072429 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.106867 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.070055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.190191 Printed all double excitations greater than 0.061865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1186 % Double Excitation Contribution : 8.8814 % ||T1||/||T2|| : 3.2030 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 | | 0.792209 | | 2 1 | 2 4 | 47 | | 0.477112 | | 2 1 | 3 4 | 48 | | -0.191292 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | -0.059852 | | 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.088392 | | 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.087001 | | 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.067189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059603 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227500 6.190598 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227500 6.190596 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 -107.073231874584692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7397 % Double Excitation Contribution : 9.2603 % ||T1||/||T2|| : 3.1303 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 | | 0.847361 | | 1 2 | 2 1 | 62 | | -0.336422 | | 1 2 | 4 1 | 64 | | -0.203402 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.063605 | | 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | -0.064078 | | 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | 0.092157 | | 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | -0.070604 | | 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.104827 | | 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.069991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.190515 Printed all double excitations greater than 0.060862 ******************************************************************************* -------------------------- 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= 0.308372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258626801 6.1460361669 2 0.3037745152 8.2661250450 3 0.3077411120 8.3740616349 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.074869430610377 @@ 2 2 -106.996957595559749 @@ 2 3 -106.992990998744872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5191 % Double Excitation Contribution (+/-): 1.0209 % / 2.4600 % ||T1||/||T2|| : 5.2658 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 | | 0.863701 | | 1 2 | 2 1 | 62 | | -0.360004 | | 1 2 | 4 1 | 64 | | -0.224079 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043825 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048288 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7528 % Double Excitation Contribution (+/-): 1.0001 % / 2.2471 % ||T1||/||T2|| : 5.4586 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 | | 0.802401 | | 2 1 | 2 4 | 47 | | 0.498108 | | 2 1 | 3 4 | 48 | | -0.208148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036364 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043913 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040052 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8608 % Double Excitation Contribution (+/-): 0.9125 % / 2.2267 % ||T1||/||T2|| : 5.5548 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 | | 0.303240 | | 1 2 | 2 1 | 62 | | 0.734245 | | 1 2 | 3 1 | 63 | | 0.456195 | | 1 2 | 4 1 | 64 | | 0.213581 | | 1 2 | 6 1 | 66 | | -0.232507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043130 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035435 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= 0.307741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225856 6.145841 2 0.303768 8.265944 3 0.307734 8.373882 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.992997612636827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5191 % Double Excitation Contribution (+/-): 1.0209 % / 2.4600 % ||T1||/||T2|| : 5.2658 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 | | 0.863702 | | 1 2 | 2 1 | 62 | | -0.360001 | | 1 2 | 4 1 | 64 | | -0.224078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043825 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048288 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7528 % Double Excitation Contribution (+/-): 1.0001 % / 2.2471 % ||T1||/||T2|| : 5.4586 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 | | 0.802401 | | 2 1 | 2 4 | 47 | | 0.498108 | | 2 1 | 3 4 | 48 | | -0.208148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036364 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043913 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.040052 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.044050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8608 % Double Excitation Contribution (+/-): 0.9125 % / 2.2267 % ||T1||/||T2|| : 5.5548 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 | | 0.303235 | | 1 2 | 2 1 | 62 | | 0.734247 | | 1 2 | 3 1 | 63 | | 0.456195 | | 1 2 | 4 1 | 64 | | 0.213583 | | 1 2 | 6 1 | 66 | | -0.232507 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | -0.043130 | | 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | -0.039271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035435 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= 0.303768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225884 6.146623 2 0.303788 8.266495 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.996943987434548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5273 % Double Excitation Contribution (+/-): 1.0182 % / 2.4546 % ||T1||/||T2|| : 5.2722 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 | | 0.863746 | | 1 2 | 2 1 | 62 | | -0.360012 | | 1 2 | 4 1 | 64 | | -0.224066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.043754 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.048216 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.053684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7597 % Double Excitation Contribution (+/-): 0.9976 % / 2.2427 % ||T1||/||T2|| : 5.4645 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 | | 0.802450 | | 2 1 | 2 4 | 47 | | 0.498113 | | 2 1 | 3 4 | 48 | | -0.208129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.036306 | | 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043853 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.039992 | | 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036002 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226041 6.150898 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226043 6.150943 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.074689099050801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6588 % Double Excitation Contribution (+/-): 0.9719 % / 2.3693 % ||T1||/||T2|| : 5.3786 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 | | 0.864111 | | 1 2 | 2 1 | 62 | | -0.360639 | | 1 2 | 4 1 | 64 | | -0.224596 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | 0.042447 | | 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | -0.046992 | | 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | -0.052585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036558 ******************************************************************************* -------------------------- 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= 0.312459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272667948 6.1842440720 2 0.3054244061 8.3110208623 3 0.3112030481 8.4682657097 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.073465315892363 @@ 3 2 -106.995307704580725 @@ 3 3 -106.989529062593405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4016 % Double Excitation Contribution : 9.5984 % ||T1||/||T2|| : 3.0689 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 | | 0.845839 | | 1 3 | 2 1 | 68 | | -0.335566 | | 1 3 | 4 1 | 70 | | -0.202894 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072604 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.107065 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070062 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.064745 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066475 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.190159 Printed all double excitations greater than 0.061963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0933 % Double Excitation Contribution : 8.9067 % ||T1||/||T2|| : 3.1980 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 | | 0.792058 | | 3 1 | 2 4 | 47 | | 0.477098 | | 3 1 | 3 4 | 48 | | -0.191300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087190 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.060016 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088576 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.067268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2056 % Double Excitation Contribution : 8.7944 % ||T1||/||T2|| : 3.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.273763 | | 1 3 | 2 1 | 68 | | 0.739515 | | 1 3 | 3 1 | 69 | | 0.444869 | | 1 3 | 4 1 | 70 | | 0.193403 | | 1 3 | 6 1 | 72 | | -0.200788 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078788 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092243 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059311 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= 0.311203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227272 6.184391 2 0.305430 8.311169 3 0.311202 8.468247 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 -106.989529765796888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4070 % Double Excitation Contribution : 9.5930 % ||T1||/||T2|| : 3.0699 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 | | 0.845862 | | 1 3 | 2 1 | 68 | | -0.335587 | | 1 3 | 4 1 | 70 | | -0.202898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072573 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.107030 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070055 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.064726 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066442 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.190165 Printed all double excitations greater than 0.061945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0978 % Double Excitation Contribution : 8.9022 % ||T1||/||T2|| : 3.1989 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 | | 0.792089 | | 3 1 | 2 4 | 47 | | 0.477095 | | 3 1 | 3 4 | 48 | | -0.191291 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087158 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.059990 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088545 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.067252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.190890 Printed all double excitations greater than 0.059673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2056 % Double Excitation Contribution : 8.7944 % ||T1||/||T2|| : 3.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 67 | | 0.273775 | | 1 3 | 2 1 | 68 | | 0.739509 | | 1 3 | 3 1 | 69 | | 0.444870 | | 1 3 | 4 1 | 70 | | 0.193401 | | 1 3 | 6 1 | 72 | | -0.200787 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | 0.078789 | | 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | 0.092244 | | 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191003 Printed all double excitations greater than 0.059311 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= 0.305430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227287 6.184782 2 0.305441 8.311469 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 -106.995291243449657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4317 % Double Excitation Contribution : 9.5683 % ||T1||/||T2|| : 3.0743 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 | | 0.845980 | | 1 3 | 2 1 | 68 | | -0.335630 | | 1 3 | 4 1 | 70 | | -0.202918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.072429 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.106867 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.070055 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.064645 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.066267 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.094493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.190191 Printed all double excitations greater than 0.061865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1186 % Double Excitation Contribution : 8.8814 % ||T1||/||T2|| : 3.2030 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 | | 0.792209 | | 3 1 | 2 4 | 47 | | 0.477112 | | 3 1 | 3 4 | 48 | | -0.191292 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.087001 | | 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | -0.059852 | | 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.088392 | | 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.067189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.190912 Printed all double excitations greater than 0.059603 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227500 6.190598 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227500 6.190596 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 -107.073231874584707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7397 % Double Excitation Contribution : 9.2603 % ||T1||/||T2|| : 3.1303 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 | | 0.847361 | | 1 3 | 2 1 | 68 | | -0.336422 | | 1 3 | 4 1 | 70 | | -0.203402 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | -0.070604 | | 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.104827 | | 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.069991 | | 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.063605 | | 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | -0.064078 | | 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | 0.092157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.190515 Printed all double excitations greater than 0.060862 ******************************************************************************* -------------------------- 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= 0.308372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2258626801 6.1460361669 2 0.3037745152 8.2661250450 3 0.3077411120 8.3740616349 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.074869430610391 @@ 3 2 -106.996957595559749 @@ 3 3 -106.992990998744872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5191 % Double Excitation Contribution (+/-): 1.0209 % / 2.4600 % ||T1||/||T2|| : 5.2658 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 | | 0.863701 | | 1 3 | 2 1 | 68 | | -0.360004 | | 1 3 | 4 1 | 70 | | -0.224079 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053751 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048288 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7528 % Double Excitation Contribution (+/-): 1.0001 % / 2.2471 % ||T1||/||T2|| : 5.4586 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 | | 0.802401 | | 3 1 | 2 4 | 47 | | 0.498108 | | 3 1 | 3 4 | 48 | | -0.208148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044050 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036364 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043913 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8608 % Double Excitation Contribution (+/-): 0.9125 % / 2.2267 % ||T1||/||T2|| : 5.5548 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 | | 0.303240 | | 1 3 | 2 1 | 68 | | 0.734245 | | 1 3 | 3 1 | 69 | | 0.456195 | | 1 3 | 4 1 | 70 | | 0.213581 | | 1 3 | 6 1 | 72 | | -0.232507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039271 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035435 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= 0.307741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225856 6.145841 2 0.303768 8.265944 3 0.307734 8.373882 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.992997612636842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5191 % Double Excitation Contribution (+/-): 1.0209 % / 2.4600 % ||T1||/||T2|| : 5.2658 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 | | 0.863702 | | 1 3 | 2 1 | 68 | | -0.360001 | | 1 3 | 4 1 | 70 | | -0.224078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053751 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048288 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196488 Printed all double excitations greater than 0.037314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7528 % Double Excitation Contribution (+/-): 1.0001 % / 2.2471 % ||T1||/||T2|| : 5.4586 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 | | 0.802401 | | 3 1 | 2 4 | 47 | | 0.498108 | | 3 1 | 3 4 | 48 | | -0.208148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.044050 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036364 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043913 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.040052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8608 % Double Excitation Contribution (+/-): 0.9125 % / 2.2267 % ||T1||/||T2|| : 5.5548 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 | | 0.303235 | | 1 3 | 2 1 | 68 | | 0.734247 | | 1 3 | 3 1 | 69 | | 0.456195 | | 1 3 | 4 1 | 70 | | 0.213583 | | 1 3 | 6 1 | 72 | | -0.232507 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | -0.039271 | | 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | -0.043130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035435 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= 0.303768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225884 6.146623 2 0.303788 8.266495 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.996943987434548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5273 % Double Excitation Contribution (+/-): 1.0182 % / 2.4546 % ||T1||/||T2|| : 5.2722 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 | | 0.863746 | | 1 3 | 2 1 | 68 | | -0.360012 | | 1 3 | 4 1 | 70 | | -0.224066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.053684 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.048216 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.043754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196497 Printed all double excitations greater than 0.037270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7597 % Double Excitation Contribution (+/-): 0.9976 % / 2.2427 % ||T1||/||T2|| : 5.4645 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 | | 0.802450 | | 3 1 | 2 4 | 47 | | 0.498113 | | 3 1 | 3 4 | 48 | | -0.208129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.043988 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.036306 | | 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.043853 | | 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.039992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.196733 Printed all double excitations greater than 0.036002 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.225884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226041 6.150898 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226043 6.150943 Converged root to diff. -0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.074689099050801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6588 % Double Excitation Contribution (+/-): 0.9719 % / 2.3693 % ||T1||/||T2|| : 5.3786 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 | | 0.864111 | | 1 3 | 2 1 | 68 | | -0.360639 | | 1 3 | 4 1 | 70 | | -0.224596 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | -0.052585 | | 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | -0.046992 | | 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | -0.042447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196630 Printed all double excitations greater than 0.036558 ******************************************************************************* -------------------------- 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= 0.372402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2887748223 7.8579626397 2 0.2901431489 7.8951966995 3 0.3702689951 10.0755318860 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.011957288414592 @@ 4 2 -107.010588961851596 @@ 4 3 -106.930463115636982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8131 % Double Excitation Contribution : 9.1869 % ||T1||/||T2|| : 3.1440 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 | | 0.564254 | | 2 3 | 2 1 | 41 | | 0.329155 | | 3 2 | 1 1 | 25 | | 0.564254 | | 3 2 | 2 1 | 26 | | 0.329156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070265 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063161 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063161 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.190592 Printed all double excitations greater than 0.060620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0047 % Double Excitation Contribution : 8.9953 % ||T1||/||T2|| : 3.1807 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 | | 0.566491 | | 2 3 | 2 1 | 41 | | 0.327615 | | 3 2 | 1 1 | 25 | | -0.566491 | | 3 2 | 2 1 | 26 | | -0.327615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.069931 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.063385 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063385 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8524 % Double Excitation Contribution : 9.1476 % ||T1||/||T2|| : 3.1515 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 | | -0.354417 | | 2 3 | 2 1 | 41 | | 0.549853 | | 3 2 | 1 1 | 25 | | -0.354328 | | 3 2 | 2 1 | 26 | | 0.549713 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.066804 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.066787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9298 Printed all single excitations greater than 0.190633 Printed all double excitations greater than 0.060490 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= 0.370269 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288782 7.858148 2 0.290150 7.895393 3 0.370276 10.075712 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.930456491117468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8206 % Double Excitation Contribution : 9.1794 % ||T1||/||T2|| : 3.1455 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 | | 0.329180 | | 3 2 | 1 1 | 25 | | 0.564275 | | 3 2 | 2 1 | 26 | | 0.329181 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.070230 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.063122 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063122 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.070230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.190600 Printed all double excitations greater than 0.060595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0125 % Double Excitation Contribution : 8.9875 % ||T1||/||T2|| : 3.1822 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 | | 0.566530 | | 2 3 | 2 1 | 41 | | 0.327610 | | 3 2 | 1 1 | 25 | | -0.566530 | | 3 2 | 2 1 | 26 | | -0.327610 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.069896 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.063348 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.063348 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.069896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.190801 Printed all double excitations greater than 0.059958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8606 % Double Excitation Contribution : 9.1394 % ||T1||/||T2|| : 3.1530 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 | | -0.354438 | | 2 3 | 2 1 | 41 | | 0.549877 | | 3 2 | 1 1 | 25 | | -0.354349 | | 3 2 | 2 1 | 26 | | 0.549737 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | 0.066772 | | 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.066755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.190642 Printed all double excitations greater than 0.060463 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= 0.290150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288905 7.861511 2 0.290259 7.898349 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= 0.290259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288905 7.861510 2 0.290259 7.898348 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.010473141915611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0918 % Double Excitation Contribution : 8.9082 % ||T1||/||T2|| : 3.1977 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 | | 0.565227 | | 2 3 | 2 1 | 41 | | 0.329512 | | 3 2 | 1 1 | 25 | | 0.565226 | | 3 2 | 2 1 | 26 | | 0.329512 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068943 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061679 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061679 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2915 % Double Excitation Contribution : 8.7085 % ||T1||/||T2|| : 3.2377 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 | | 0.567457 | | 2 3 | 2 1 | 41 | | 0.327959 | | 3 2 | 1 1 | 25 | | -0.567457 | | 3 2 | 2 1 | 26 | | -0.327959 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.068575 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.061878 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061878 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.191093 Printed all double excitations greater than 0.059020 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288905 7.861509 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 -107.011826969336624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0955 % Double Excitation Contribution : 8.9045 % ||T1||/||T2|| : 3.1985 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 | | 0.565232 | | 2 3 | 2 1 | 41 | | 0.329520 | | 3 2 | 1 1 | 25 | | 0.565231 | | 3 2 | 2 1 | 26 | | 0.329520 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.068920 | | 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.061658 | | 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.061658 | | 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.068920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.190888 Printed all double excitations greater than 0.059681 ******************************************************************************* -------------------------- 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= 0.371473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2867495659 7.8028526088 2 0.2899459143 7.8898296732 3 0.3696262066 10.0580407227 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.013982544844936 @@ 4 2 -107.010786196447484 @@ 4 3 -106.931105904080084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9520 % Double Excitation Contribution (+/-): 0.7561 % / 2.2919 % ||T1||/||T2|| : 5.6399 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 | | 0.575050 | | 2 3 | 2 1 | 41 | | 0.344802 | | 3 2 | 1 1 | 25 | | 0.575050 | | 3 2 | 2 1 | 26 | | 0.344802 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035378 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.196928 Printed all double excitations greater than 0.034917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8346 % Double Excitation Contribution (+/-): 0.7907 % / 2.3747 % ||T1||/||T2|| : 5.5309 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 | | 0.583995 | | 2 3 | 2 1 | 41 | | 0.337910 | | 3 2 | 1 1 | 25 | | -0.583995 | | 3 2 | 2 1 | 26 | | -0.337910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036373 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6150 % Double Excitation Contribution (+/-): 0.9945 % / 2.3904 % ||T1||/||T2|| : 5.3425 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 | | -0.375233 | | 2 3 | 2 1 | 41 | | 0.558566 | | 3 2 | 1 1 | 25 | | -0.375249 | | 3 2 | 2 1 | 26 | | 0.558591 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007642 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007725 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007724 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007642 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013078 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015999 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024412 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009074 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010730 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016656 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010252 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007532 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.008154 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.016390 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.018221 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007836 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.017949 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.020322 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017907 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019424 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.025649 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029780 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012199 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011281 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013709 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014769 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017925 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.008242 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012069 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012451 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011595 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.012669 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008202 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009226 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008870 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010525 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.010729 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.016656 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008033 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007516 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009234 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029903 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017906 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019424 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029779 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012198 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013708 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017924 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012230 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029904 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015253 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021608 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022112 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010731 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.007871 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007388 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008501 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011210 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013346 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.011349 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.013104 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008150 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012149 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.014704 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007517 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009234 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012229 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015252 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022111 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.007871 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010251 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018620 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021617 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.033634 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013736 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016643 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022959 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012070 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012451 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011596 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012670 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008203 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009226 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008871 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010526 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008033 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018621 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021618 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.033635 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013737 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016643 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022960 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008501 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.013345 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.013077 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015998 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024411 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.009074 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.007532 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008154 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.016389 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.018220 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007836 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.017948 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.020321 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.011349 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.013103 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008150 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012149 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.014704 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021607 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.025648 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007387 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011281 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010731 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011210 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014769 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.008242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196586 Printed all double excitations greater than 0.007359 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= 0.369626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286731 7.802348 2 0.289927 7.889311 3 0.369635 10.058274 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 -106.931097321365513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9521 % Double Excitation Contribution (+/-): 0.7560 % / 2.2919 % ||T1||/||T2|| : 5.6400 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 | | 0.575042 | | 2 3 | 2 1 | 41 | | 0.344815 | | 3 2 | 1 1 | 25 | | 0.575042 | | 3 2 | 2 1 | 26 | | 0.344815 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.035376 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.196929 Printed all double excitations greater than 0.034916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8346 % Double Excitation Contribution (+/-): 0.7907 % / 2.3747 % ||T1||/||T2|| : 5.5309 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 | | 0.583995 | | 2 3 | 2 1 | 41 | | 0.337910 | | 3 2 | 1 1 | 25 | | -0.583995 | | 3 2 | 2 1 | 26 | | -0.337910 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036373 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.036373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.196809 Printed all double excitations greater than 0.035583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6181 % Double Excitation Contribution (+/-): 0.9934 % / 2.3884 % ||T1||/||T2|| : 5.3450 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 | | -0.375246 | | 2 3 | 2 1 | 41 | | 0.558573 | | 3 2 | 1 1 | 25 | | -0.375262 | | 3 2 | 2 1 | 26 | | 0.558598 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007642 | | 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007724 | | 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007723 | | 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007641 | | 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013065 | | 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015985 | | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024399 | | 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.009071 | | 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010726 | | 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.016655 | | 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.010252 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.007525 | | 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.008147 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.016377 | | 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.018209 | | 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.007830 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.017939 | | 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.020314 | | 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.017893 | | 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.019410 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.025632 | | 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.029764 | | 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012193 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011279 | | 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013706 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.014769 | | 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.017923 | | 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.008237 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012058 | | 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012440 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.011588 | | 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.012663 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008199 | | 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009223 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008869 | | 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010524 | | 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.010726 | | 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.016654 | | 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.008032 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.007515 | | 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.009232 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.029877 | | 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.017892 | | 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.019410 | | 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.029762 | | 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.012193 | | 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013706 | | 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.017922 | | 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.012217 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.029878 | | 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015241 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.021593 | | 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022100 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.010727 | | 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.007866 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007387 | | 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008500 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.011208 | | 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.013345 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.011345 | | 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.013100 | | 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008148 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.012147 | | 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.014703 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.007516 | | 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.009233 | | 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.012216 | | 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015241 | | 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022099 | | 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.007866 | | 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.010251 | | 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018606 | | 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.021602 | | 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.033621 | | 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.013730 | | 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016640 | | 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022959 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012059 | | 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012441 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.011589 | | 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.012663 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008199 | | 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009223 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008869 | | 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010524 | | 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.008033 | | 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018606 | | 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.021603 | | 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.033623 | | 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.013731 | | 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016641 | | 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022960 | | 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.008500 | | 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.013345 | | 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.013064 | | 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015984 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024398 | | 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.009071 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.007525 | | 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.008147 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.016376 | | 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.018209 | | 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007830 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.017939 | | 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.020313 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.011345 | | 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.013099 | | 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008148 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.012147 | | 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.014702 | | 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.021592 | | 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.025631 | | 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.007387 | | 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011278 | | 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.010727 | | 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.011208 | | 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.014768 | | 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.008237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196589 Printed all double excitations greater than 0.007356 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= 0.289927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286826 7.804944 2 0.290059 7.892918 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= 0.290059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286828 7.804978 2 0.290061 7.892953 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.010671410807248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0596 % Double Excitation Contribution (+/-): 0.7275 % / 2.2129 % ||T1||/||T2|| : 5.7454 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 | | 0.575367 | | 2 3 | 2 1 | 41 | | 0.344935 | | 3 2 | 1 1 | 25 | | 0.575368 | | 3 2 | 2 1 | 26 | | 0.344935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034663 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9443 % Double Excitation Contribution (+/-): 0.7604 % / 2.2953 % ||T1||/||T2|| : 5.6326 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 | | 0.584375 | | 2 3 | 2 1 | 41 | | 0.338005 | | 3 2 | 1 1 | 25 | | -0.584375 | | 3 2 | 2 1 | 26 | | -0.338005 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.035649 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.035649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034961 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286825 7.804901 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.013907253266694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0630 % Double Excitation Contribution (+/-): 0.7265 % / 2.2104 % ||T1||/||T2|| : 5.7488 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 | | 0.575386 | | 2 3 | 2 1 | 41 | | 0.344930 | | 3 2 | 1 1 | 25 | | 0.575386 | | 3 2 | 2 1 | 26 | | 0.344930 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.034631 | | 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.034631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.197041 Printed all double excitations greater than 0.034275 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9794282028 Total MP2 energy: -107.2924328596 Total CC2 energy: -107.2971565700 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2070252 | 5.63344 | 45436.787 | 91.68 | | ^1A1 | 2 | 0.2574541 | 7.00568 | 56504.643 | 92.07 | | ^1A1 | 3 | 0.2623842 | 7.13984 | 57586.664 | 90.82 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2059038 | 5.60293 | 45190.665 | 96.72 | | ^3A1 | 2 | 0.2531641 | 6.88894 | 55563.086 | 97.26 | | ^3A1 | 3 | 0.2564209 | 6.97757 | 56277.874 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1935652 | 5.26718 | 42482.650 | 91.48 | | ^1B1 | 2 | 0.2717840 | 7.39562 | 59649.688 | 91.86 | | ^1B1 | 3 | 0.2773844 | 7.54801 | 60878.838 | 91.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1931649 | 5.25629 | 42394.802 | 96.87 | | ^3B1 | 2 | 0.2708778 | 7.37096 | 59450.795 | 96.90 | | ^3B1 | 3 | 0.2748202 | 7.47824 | 60316.057 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1935652 | 5.26718 | 42482.650 | 91.48 | | ^1B2 | 2 | 0.2717840 | 7.39562 | 59649.688 | 91.86 | | ^1B2 | 3 | 0.2773844 | 7.54801 | 60878.838 | 91.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1931649 | 5.25629 | 42394.802 | 96.87 | | ^3B2 | 2 | 0.2708778 | 7.37096 | 59450.795 | 96.90 | | ^3B2 | 3 | 0.2748202 | 7.47824 | 60316.057 | 97.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2574537 | 7.00567 | 56504.559 | 91.63 | | ^1A2 | 2 | 0.2587460 | 7.04084 | 56788.189 | 91.91 | | ^1A2 | 3 | 0.3330933 | 9.06393 | 73105.533 | 91.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2564232 | 6.97763 | 56278.376 | 97.11 | | ^3A2 | 2 | 0.2584716 | 7.03337 | 56727.953 | 96.97 | | ^3A2 | 3 | 0.3326612 | 9.05217 | 73010.692 | 96.77 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0901313318 2 ^1A1 -107.0397024717 3 ^1A1 -107.0347724191 1 ^3A1 -107.0912527477 2 ^3A1 -107.0439925199 3 ^3A1 -107.0407357041 1 ^1B1 -107.1035913720 2 ^1B1 -107.0253725934 3 ^1B1 -107.0197721717 1 ^3B1 -107.1039916361 2 ^3B1 -107.0262788145 3 ^3B1 -107.0223363912 1 ^1B2 -107.1035913720 2 ^1B2 -107.0253725934 3 ^1B2 -107.0197721717 1 ^3B2 -107.1039916361 2 ^3B2 -107.0262788145 3 ^3B2 -107.0223363912 1 ^1A2 -107.0397028518 2 ^1A2 -107.0384105399 3 ^1A2 -106.9640632513 1 ^3A2 -107.0407334178 2 ^3A2 -107.0386849934 3 ^3A2 -106.9644953793 Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2971565700 Total CCSD energy: -107.2914874706 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2478270 | 6.74371 | 54391.732 | 95.24 | | ^1A1 | 2 | 0.2904647 | 7.90395 | 63749.633 | 95.17 | | ^1A1 | 3 | 0.3064487 | 8.33889 | 67257.725 | 95.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2446565 | 6.65744 | 53695.893 | 98.35 | | ^3A1 | 2 | 0.2821595 | 7.67795 | 61926.842 | 98.55 | | ^3A1 | 3 | 0.2874642 | 7.82230 | 63091.109 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2308208 | 6.28095 | 50659.318 | 95.05 | | ^1B1 | 2 | 0.3083728 | 8.39125 | 67679.999 | 95.26 | | ^1B1 | 3 | 0.3124585 | 8.50243 | 68576.720 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2284737 | 6.21709 | 50144.192 | 98.36 | | ^3B1 | 2 | 0.3059223 | 8.32457 | 67142.192 | 98.42 | | ^3B1 | 3 | 0.3083725 | 8.39124 | 67679.933 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2308208 | 6.28095 | 50659.318 | 95.05 | | ^1B2 | 2 | 0.3083728 | 8.39125 | 67679.999 | 95.26 | | ^1B2 | 3 | 0.3124585 | 8.50243 | 68576.720 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2284737 | 6.21709 | 50144.192 | 98.36 | | ^3B2 | 2 | 0.3059223 | 8.32457 | 67142.192 | 98.42 | | ^3B2 | 3 | 0.3083725 | 8.39124 | 67679.933 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2904640 | 7.90393 | 63749.482 | 94.99 | | ^1A2 | 2 | 0.2917183 | 7.93806 | 64024.767 | 95.23 | | ^1A2 | 3 | 0.3724022 | 10.13358 | 81732.827 | 95.16 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2874651 | 7.82232 | 63091.291 | 98.46 | | ^3A2 | 2 | 0.2913005 | 7.92669 | 63933.077 | 98.39 | | ^3A2 | 3 | 0.3714730 | 10.10830 | 81528.905 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0436605008 2 ^1A1 -107.0010227683 3 ^1A1 -106.9850387252 1 ^3A1 -107.0468309762 2 ^3A1 -107.0093280135 3 ^3A1 -107.0040232218 1 ^1B1 -107.0606666305 2 ^1B1 -106.9831147022 3 ^1B1 -106.9790289387 1 ^3B1 -107.0630137209 2 ^3B1 -106.9855651334 3 ^3B1 -106.9831150016 1 ^1B2 -107.0606666305 2 ^1B2 -106.9831147022 3 ^1B2 -106.9790289387 1 ^3B2 -107.0630137209 2 ^3B2 -106.9855651334 3 ^3B2 -106.9831150016 1 ^1A2 -107.0010234554 2 ^1A2 -106.9997691642 3 ^1A2 -106.9190853075 1 ^3A2 -107.0040223927 2 ^3A2 -107.0001869360 3 ^3A2 -106.9200144452 Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2914874706 Total CC3 energy: -107.3007321107 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2429601 | 6.61128 | 53323.578 | 90.68 | | ^1A1 | 2 | 0.2889038 | 7.86147 | 63407.045 | 91.52 | | ^1A1 | 3 | 0.3009715 | 8.18985 | 66055.602 | 89.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2408225 | 6.55311 | 52854.420 | 96.39 | | ^3A1 | 2 | 0.2824085 | 7.68473 | 61981.492 | 97.23 | | ^3A1 | 3 | 0.2868157 | 7.80465 | 62948.760 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2275002 | 6.19060 | 49930.530 | 90.74 | | ^1B1 | 2 | 0.3054409 | 8.31147 | 67036.521 | 91.12 | | ^1B1 | 3 | 0.3112023 | 8.46825 | 68301.019 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2260430 | 6.15094 | 49610.706 | 96.66 | | ^3B1 | 2 | 0.3037881 | 8.26650 | 66673.786 | 96.76 | | ^3B1 | 3 | 0.3077345 | 8.37388 | 67539.915 | 96.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2275002 | 6.19060 | 49930.530 | 90.74 | | ^1B2 | 2 | 0.3054409 | 8.31147 | 67036.521 | 91.12 | | ^1B2 | 3 | 0.3112023 | 8.46825 | 68301.019 | 91.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2260430 | 6.15094 | 49610.706 | 96.66 | | ^3B2 | 2 | 0.3037881 | 8.26650 | 66673.786 | 96.76 | | ^3B2 | 3 | 0.3077345 | 8.37388 | 67539.915 | 96.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2889051 | 7.86151 | 63407.349 | 91.10 | | ^1A2 | 2 | 0.2902590 | 7.89835 | 63704.480 | 91.29 | | ^1A2 | 3 | 0.3702756 | 10.07571 | 81266.104 | 90.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2868249 | 7.80490 | 62950.779 | 97.06 | | ^3A2 | 2 | 0.2900607 | 7.89295 | 63660.965 | 96.94 | | ^3A2 | 3 | 0.3696348 | 10.05827 | 81125.458 | 96.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0577720087 2 ^1A1 -107.0118283521 3 ^1A1 -106.9997606385 1 ^3A1 -107.0599096535 2 ^3A1 -107.0183236519 3 ^3A1 -107.0139164541 1 ^1B1 -107.0732318746 2 ^1B1 -106.9952912434 3 ^1B1 -106.9895297658 1 ^3B1 -107.0746890991 2 ^3B1 -106.9969439874 3 ^3B1 -106.9929976126 1 ^1B2 -107.0732318746 2 ^1B2 -106.9952912434 3 ^1B2 -106.9895297658 1 ^3B2 -107.0746890991 2 ^3B2 -106.9969439874 3 ^3B2 -106.9929976126 1 ^1A2 -107.0118269693 2 ^1A2 -107.0104731419 3 ^1A2 -106.9304564911 1 ^3A2 -107.0139072533 2 ^3A2 -107.0106714108 3 ^3A2 -106.9310973214 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15313.978 1539.451 Date and time (Linux) : Wed Oct 9 17:18:37 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 15 minutes 16 seconds Total wall time used in DALTON: 25 minutes 40 seconds Date and time (Linux) : Wed Oct 9 17:18:37 2019 Host name : nazare064.cluster