************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:14:43 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-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 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 1.06 seconds Total CPU time used in HERMIT: 1.09 seconds Total wall time used in HERMIT: 0.19 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.383075 -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 17:14:43 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.35 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -106.874652418 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 : 0.562 0.077 .-----------------------------------. | --- 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 17:14:43 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 17:14:43 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1062 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4450 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -107.2610794717319607 Iter. 1: Coupled cluster CC2 energy : -107.2608745452783268 Iter. 2: Coupled cluster CC2 energy : -107.2643707548347578 Iter. 3: Coupled cluster CC2 energy : -107.2657476480708851 Iter. 4: Coupled cluster CC2 energy : -107.2656481083854771 Iter. 5: Coupled cluster CC2 energy : -107.2656224142851045 Iter. 6: Coupled cluster CC2 energy : -107.2656686204223604 Iter. 7: Coupled cluster CC2 energy : -107.2656744253786343 Iter. 8: Coupled cluster CC2 energy : -107.2656719846712576 Iter. 9: Coupled cluster CC2 energy : -107.2656720537917749 Iter. 10: Coupled cluster CC2 energy : -107.2656718661039861 Iter. 11: Coupled cluster CC2 energy : -107.2656718085060987 Iter. 12: Coupled cluster CC2 energy : -107.2656717972414242 Iter. 13: Coupled cluster CC2 energy : -107.2656717987484569 CC2 energy converged to within 0.10D-07 is -107.265671798748 Final 2-norm of the CC vector function: 1.19680651D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9794282028 Total MP2 energy: -107.2610794717 Total CC2 energy: -107.2656717987 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2081846557 5.6649926541 2 0.2578151388 7.0155067970 3 0.2627175724 7.1489088022 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.057487143004977 @@ 1 2 -107.007856659951429 @@ 1 3 -107.002954226314884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6968 % Double Excitation Contribution : 8.3032 % ||T1||/||T2|| : 3.3232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.873844 | | 1 1 | 2 2 | 30 | | -0.306257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.066473 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.071894 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.058745 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.061338 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.088588 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.061127 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.061338 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.088588 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.061127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.191517 Printed all double excitations greater than 0.057630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0822 % Double Excitation Contribution : 7.9178 % ||T1||/||T2|| : 3.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.601883 | | 2 2 | 2 1 | 58 | | 0.287690 | | 3 3 | 1 1 | 72 | | -0.601883 | | 3 3 | 2 1 | 73 | | -0.287690 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064720 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074083 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.058113 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.058113 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064720 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.191919 Printed all double excitations greater than 0.056277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8357 % Double Excitation Contribution : 9.1643 % ||T1||/||T2|| : 3.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.618683 | | 2 2 | 2 1 | 58 | | 0.253991 | | 3 3 | 1 1 | 72 | | 0.618683 | | 3 3 | 2 1 | 73 | | 0.253991 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064774 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074859 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.074802 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.064291 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.064291 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064774 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.074859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190616 Printed all double excitations greater than 0.060545 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070366500 5.6337538279 2 0.2535628183 6.8997952713 3 0.2567951313 6.9877509816 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.058635148778748 @@ 1 2 -107.012108980403980 @@ 1 3 -107.008876667427884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7346 % Double Excitation Contribution (+/-): 1.1908 % / 2.0746 % ||T1||/||T2|| : 5.4428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.889948 | | 1 1 | 2 2 | 30 | | -0.321132 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.041233 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.045023 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.041233 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.045023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196707 Printed all double excitations greater than 0.036141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2628 % Double Excitation Contribution (+/-): 1.1263 % / 1.6109 % ||T1||/||T2|| : 5.9610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.601872 | | 2 2 | 2 1 | 58 | | 0.309991 | | 3 3 | 1 1 | 72 | | 0.601872 | | 3 3 | 2 1 | 73 | | 0.309991 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007528 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.008355 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008926 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.011684 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.009593 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.017130 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017889 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007817 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008482 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.008911 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.009733 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018873 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019675 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009946 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.010342 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.013243 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013909 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007766 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008531 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.016526 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.017612 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007533 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008021 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009420 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010257 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007528 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008355 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.008926 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.011684 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.009593 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.017130 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017889 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007817 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008482 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008911 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009733 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018873 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019675 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009946 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.010342 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.013243 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013909 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007766 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008531 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.016526 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.017612 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007533 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008021 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009420 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010257 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.013992 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.032485 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011405 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015737 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007482 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.024595 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013006 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008467 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011536 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032618 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.025521 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.012114 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029402 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.028227 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.010911 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009825 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.012014 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013634 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006671 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.019225 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.021562 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.025521 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.012114 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017796 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014213 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011266 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007382 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007331 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008276 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010021 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029402 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028227 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014213 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011266 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007094 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.010911 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009825 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007382 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.012014 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013634 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007331 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006671 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.019225 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.021562 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008276 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010021 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013992 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.032485 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011405 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015737 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007482 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.024595 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013006 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008467 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011536 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007211 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007211 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007211 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.197244 Printed all double excitations greater than 0.006618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1158 % Double Excitation Contribution (+/-): 0.8543 % / 2.0299 % ||T1||/||T2|| : 5.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.612876 | | 2 2 | 2 1 | 58 | | 0.299992 | | 3 3 | 1 1 | 72 | | -0.612876 | | 3 3 | 2 1 | 73 | | -0.299992 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.036430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033966 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1942741257 5.2864678777 2 0.2725340260 7.4160280916 3 0.2774496224 7.5497882733 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.071397673004427 @@ 2 2 -106.993137772755190 @@ 2 3 -106.988222176374293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5016 % Double Excitation Contribution : 8.4984 % ||T1||/||T2|| : 3.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.871472 | | 1 2 | 2 1 | 32 | | -0.309908 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.062340 | | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073444 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.100484 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069030 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.061607 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.087353 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.061196 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.060624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.191313 Printed all double excitations greater than 0.058304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8673 % Double Excitation Contribution : 8.1327 % ||T1||/||T2|| : 3.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.847187 | | 2 1 | 2 2 | 17 | | 0.412888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.059136 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.088504 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060176 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.086777 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060096 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.060348 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.066232 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.057601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9448 % Double Excitation Contribution : 8.0552 % ||T1||/||T2|| : 3.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.254844 | | 1 2 | 2 1 | 32 | | 0.790635 | | 1 2 | 3 1 | 33 | | 0.399218 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.057230 | | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.094217 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065543 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079526 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.057823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191776 Printed all double excitations greater than 0.056763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1938292415 5.2743619618 2 0.2716080183 7.3908301417 3 0.2748815448 7.4799073282 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.071842557238810 @@ 2 2 -106.994063780404829 @@ 2 3 -106.990790253934307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8802 % Double Excitation Contribution (+/-): 0.9964 % / 2.1234 % ||T1||/||T2|| : 5.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.890651 | | 1 2 | 2 1 | 32 | | -0.328539 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.050530 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.041033 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.044583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9103 % Double Excitation Contribution (+/-): 1.0501 % / 2.0396 % ||T1||/||T2|| : 5.6005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.860105 | | 2 1 | 2 2 | 17 | | 0.430322 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.039250 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044328 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040392 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0246 % Double Excitation Contribution (+/-): 0.9555 % / 2.0199 % ||T1||/||T2|| : 5.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.275703 | | 1 2 | 2 1 | 32 | | 0.792281 | | 1 2 | 3 1 | 33 | | 0.410058 | | 1 2 | 4 1 | 34 | | 0.200649 | | 1 2 | 6 1 | 36 | | -0.197774 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043645 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | 0.035131 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034499 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1942741257 5.2864678777 2 0.2725340260 7.4160280916 3 0.2774496224 7.5497882733 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.071397673004427 @@ 3 2 -106.993137772755205 @@ 3 3 -106.988222176374293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5016 % Double Excitation Contribution : 8.4984 % ||T1||/||T2|| : 3.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.871472 | | 1 3 | 2 1 | 38 | | -0.309908 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.061607 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.087353 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.060624 | | 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.062340 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073444 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.100484 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.061196 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.191313 Printed all double excitations greater than 0.058304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8673 % Double Excitation Contribution : 8.1327 % ||T1||/||T2|| : 3.3610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.847187 | | 3 1 | 2 2 | 17 | | 0.412888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.086777 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060096 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.059136 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.088504 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060176 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.060348 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.066232 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.057601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191695 Printed all double excitations greater than 0.057036 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9448 % Double Excitation Contribution : 8.0552 % ||T1||/||T2|| : 3.3785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.254844 | | 1 3 | 2 1 | 38 | | 0.790635 | | 1 3 | 3 1 | 39 | | 0.399218 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079526 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.057823 | | 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.057230 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.094217 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.191776 Printed all double excitations greater than 0.056763 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 38 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1938292415 5.2743619618 2 0.2716080183 7.3908301417 3 0.2748815448 7.4799073282 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.071842557238810 @@ 3 2 -106.994063780404829 @@ 3 3 -106.990790253934307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8802 % Double Excitation Contribution (+/-): 0.9964 % / 2.1234 % ||T1||/||T2|| : 5.5726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.890651 | | 1 3 | 2 1 | 38 | | -0.328539 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.044583 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.050530 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.041033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9103 % Double Excitation Contribution (+/-): 1.0501 % / 2.0396 % ||T1||/||T2|| : 5.6005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.860105 | | 3 1 | 2 2 | 17 | | 0.430322 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043956 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039250 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044328 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0246 % Double Excitation Contribution (+/-): 0.9555 % / 2.0199 % ||T1||/||T2|| : 5.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.275703 | | 1 3 | 2 1 | 38 | | 0.792281 | | 1 3 | 3 1 | 39 | | 0.410058 | | 1 3 | 4 1 | 40 | | 0.200649 | | 1 3 | 6 1 | 42 | | -0.197774 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039632 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043645 | | 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | -0.035131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.197002 Printed all double excitations greater than 0.034499 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2578147847 7.0154971619 2 0.2591090203 7.0507151048 3 0.3335501485 9.0763612432 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.007857014033206 @@ 4 2 -107.006562778404628 @@ 4 3 -106.932121650284060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6369 % Double Excitation Contribution : 8.3631 % ||T1||/||T2|| : 3.3102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.600349 | | 2 3 | 2 1 | 29 | | 0.286960 | | 3 2 | 1 1 | 13 | | 0.600501 | | 3 2 | 2 1 | 14 | | 0.287036 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062041 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069849 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069832 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.191454 Printed all double excitations greater than 0.057838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9218 % Double Excitation Contribution : 8.0782 % ||T1||/||T2|| : 3.3733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.603221 | | 2 3 | 2 1 | 29 | | 0.284560 | | 3 2 | 1 1 | 13 | | -0.603020 | | 3 2 | 2 1 | 14 | | -0.284467 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.062152 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.069544 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069569 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191752 Printed all double excitations greater than 0.056844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4480 % Double Excitation Contribution : 8.5520 % ||T1||/||T2|| : 3.2700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.296437 | | 2 3 | 2 1 | 29 | | 0.590502 | | 3 2 | 1 1 | 13 | | -0.296107 | | 3 2 | 2 1 | 14 | | 0.589851 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.067011 | | 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.059406 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.067091 | | 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.059476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191257 Printed all double excitations greater than 0.058488 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2567973280 6.9878107567 2 0.2588372246 7.0433191655 3 0.3331130121 9.0644661578 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.008874470733801 @@ 4 2 -107.006834574181781 @@ 4 3 -106.932558786641010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1158 % Double Excitation Contribution (+/-): 0.8543 % / 2.0299 % ||T1||/||T2|| : 5.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.612833 | | 2 3 | 2 1 | 29 | | 0.299946 | | 3 2 | 1 1 | 13 | | 0.612948 | | 3 2 | 2 1 | 14 | | 0.300003 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035082 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9786 % Double Excitation Contribution (+/-): 0.8830 % / 2.1384 % ||T1||/||T2|| : 5.6654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.619208 | | 2 3 | 2 1 | 29 | | 0.292604 | | 3 2 | 1 1 | 13 | | -0.619050 | | 3 2 | 2 1 | 14 | | -0.292532 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.035923 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7803 % Double Excitation Contribution (+/-): 1.0218 % / 2.1978 % ||T1||/||T2|| : 5.4826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.312382 | | 2 3 | 2 1 | 29 | | 0.602077 | | 3 2 | 1 1 | 13 | | -0.311994 | | 3 2 | 2 1 | 14 | | 0.601295 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008053 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.013959 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010038 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.033785 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012804 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015702 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023719 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009909 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010222 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009868 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010284 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007598 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008084 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009596 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010252 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026613 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012400 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017582 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018148 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011356 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012432 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008131 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.016305 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.018242 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008532 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009330 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018903 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.020502 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.013082 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.013854 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008309 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009182 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.016352 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017429 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009821 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.010671 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018623 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019013 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026640 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029910 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011532 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013053 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013815 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.019659 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.020834 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011428 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014208 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020505 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.007379 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008389 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008959 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011749 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020760 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021329 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009925 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010238 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009875 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010291 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007603 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008090 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009609 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010265 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014228 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020533 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008060 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.013976 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008140 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.016326 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.018265 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008544 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009343 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.018930 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.020532 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.013100 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.013873 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008321 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009195 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020780 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021357 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.033831 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012823 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015724 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023750 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.010047 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.007388 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008400 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008970 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011764 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.016373 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.017452 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009833 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.010684 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012418 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018173 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.012447 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011440 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026647 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018643 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019035 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029951 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011549 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013834 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.020862 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017605 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026678 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013072 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011370 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.019685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.007177 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2656717987484569 Iter. 1: Coupled cluster CCSD energy : -107.2529982734487248 Iter. 2: Coupled cluster CCSD energy : -107.2561871779075631 Iter. 3: Coupled cluster CCSD energy : -107.2580625435052184 Iter. 4: Coupled cluster CCSD energy : -107.2578695936248039 Iter. 5: Coupled cluster CCSD energy : -107.2577900836660234 Iter. 6: Coupled cluster CCSD energy : -107.2577738942156316 Iter. 7: Coupled cluster CCSD energy : -107.2577628455482852 Iter. 8: Coupled cluster CCSD energy : -107.2577560362808526 Iter. 9: Coupled cluster CCSD energy : -107.2577569440702803 Iter. 10: Coupled cluster CCSD energy : -107.2577570147330732 Iter. 11: Coupled cluster CCSD energy : -107.2577571985761438 Iter. 12: Coupled cluster CCSD energy : -107.2577572261124885 Iter. 13: Coupled cluster CCSD energy : -107.2577571898541748 Iter. 14: Coupled cluster CCSD energy : -107.2577571628879269 Iter. 15: Coupled cluster CCSD energy : -107.2577571577682960 CCSD energy converged to within 0.10D-07 is -107.257757157768 Final 2-norm of the CC vector function: 1.12633226D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2656717987 Total CCSD energy: -107.2577571578 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2490728776 6.7776177696 2 0.2909174442 7.9162663480 3 0.3067487758 8.3470587933 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.008684280135228 @@ 1 2 -106.966839713548822 @@ 1 3 -106.951008382003479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2623 % Double Excitation Contribution : 4.7377 % ||T1||/||T2|| : 4.4841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.867587 | | 1 1 | 2 2 | 30 | | -0.349721 | | 1 1 | 4 2 | 32 | | -0.197879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.055419 | | 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.053825 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.055455 | | 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.048997 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.055455 | | 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.048997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.195205 Printed all double excitations greater than 0.043532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1725 % Double Excitation Contribution : 4.8275 % ||T1||/||T2|| : 4.4401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.582035 | | 2 2 | 2 1 | 58 | | 0.329616 | | 3 3 | 1 1 | 72 | | -0.582035 | | 3 3 | 2 1 | 73 | | -0.329616 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052903 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.044218 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.052903 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | -0.044218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195113 Printed all double excitations greater than 0.043943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0121 % Double Excitation Contribution : 4.9879 % ||T1||/||T2|| : 4.3645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.627011 | | 2 2 | 2 1 | 58 | | 0.265899 | | 3 3 | 1 1 | 72 | | 0.627011 | | 3 3 | 2 1 | 73 | | 0.265899 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052878 | | 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047013 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.052878 | | 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194948 Printed all double excitations greater than 0.044667 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2458299737 6.6893738639 2 0.2827140666 7.6930410876 3 0.2879614824 7.8358305357 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.011927184097402 @@ 1 2 -106.975043091177014 @@ 1 3 -106.969795675350568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3636 % Double Excitation Contribution (+/-): 0.4784 % / 1.1581 % ||T1||/||T2|| : 7.7530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.864734 | | 1 1 | 2 2 | 30 | | -0.362812 | | 1 1 | 4 2 | 32 | | -0.229192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.026348 | | 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.026834 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.027755 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.027755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5507 % Double Excitation Contribution (+/-): 0.5136 % / 0.9357 % ||T1||/||T2|| : 8.2460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.563806 | | 2 2 | 2 1 | 58 | | 0.349195 | | 3 3 | 1 1 | 72 | | 0.563806 | | 3 3 | 2 1 | 73 | | 0.349195 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.004965 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006343 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005143 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005805 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009304 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005612 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005294 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008985 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.010113 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005590 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006605 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.005173 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011710 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013190 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008131 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008999 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.008539 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.009865 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005213 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.005967 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.004924 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005872 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.011088 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.013212 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.006519 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.007747 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006371 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.007803 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.005301 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.004965 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006343 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005143 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005805 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009304 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005612 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.005294 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.008985 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.010113 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.005590 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006605 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.005173 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011710 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013190 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008131 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008999 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008539 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.009865 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005213 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.005967 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.004924 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005872 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.011088 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.013212 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.006519 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.007747 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.006371 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.007803 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.005301 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.006773 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019600 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.007346 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013046 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006338 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020995 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009792 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008267 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012086 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006198 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014968 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.013851 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.005413 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.017735 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015544 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.007065 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.005722 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008652 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009852 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.004878 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013432 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015921 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.013851 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.005413 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.012082 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012069 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007720 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.006108 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006136 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006329 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007700 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.008985 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.017735 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015544 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012069 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007720 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009471 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.007065 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.005722 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006108 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008652 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009852 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006136 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006329 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.004878 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013432 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015921 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007700 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008985 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.006773 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019600 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.007346 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013046 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006338 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020995 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009792 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008267 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012086 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006198 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006701 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007265 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007265 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006701 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007265 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.004816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4678 % Double Excitation Contribution (+/-): 0.3562 % / 1.1760 % ||T1||/||T2|| : 8.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.581811 | | 2 2 | 2 1 | 58 | | 0.342401 | | 3 3 | 1 1 | 72 | | -0.581811 | | 3 3 | 2 1 | 73 | | -0.342401 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006753 | | 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005467 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005844 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009739 | | 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005667 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008927 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.010561 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005121 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006632 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.005533 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011684 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013794 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.007530 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009081 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.008609 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.010286 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.005972 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005016 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006114 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.011268 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.013711 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.006178 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.007671 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006484 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008085 | | 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.005252 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006753 | | 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005467 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005844 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009739 | | 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005667 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.008927 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.010561 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.005121 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.006632 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.005533 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011684 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013794 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007530 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009081 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008609 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010286 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.005972 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.005016 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006114 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.011268 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.013711 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.006178 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007671 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.006484 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.008085 | | 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.005252 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.007312 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.020746 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.007736 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013581 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006614 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021795 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010047 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008256 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011966 | | 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005568 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.017736 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.005077 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016286 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.014215 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.021141 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.005141 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008488 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008520 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010843 | | 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005250 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013640 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016856 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.005077 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016286 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.013755 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006839 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013738 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006893 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005455 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007174 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007243 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009246 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.014215 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021141 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006839 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013738 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010181 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.005141 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008488 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006893 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008520 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.010843 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005455 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007174 | | 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.005250 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013640 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016856 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007243 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009246 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007312 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020746 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.007736 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013581 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006614 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021795 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010047 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008256 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011966 | | 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005568 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006931 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007503 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007397 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006931 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007397 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.004951 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2315785823 6.3015737772 2 0.3092244787 8.4144260958 3 0.3124978884 8.5035001052 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.026178575487748 @@ 2 2 -106.948532679112120 @@ 2 3 -106.945259269400552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0546 % Double Excitation Contribution : 4.9454 % ||T1||/||T2|| : 4.3842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.867538 | | 1 2 | 2 1 | 32 | | -0.349017 | | 1 2 | 4 1 | 34 | | -0.209338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.070501 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064838 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.055612 | | 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.049067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2686 % Double Excitation Contribution : 4.7314 % ||T1||/||T2|| : 4.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.813317 | | 2 1 | 2 2 | 17 | | 0.475804 | | 2 1 | 3 2 | 18 | | -0.200158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.054022 | | 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046892 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.052261 | | 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046368 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.049143 | | 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.050386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195211 Printed all double excitations greater than 0.043504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2138 % Double Excitation Contribution : 4.7862 % ||T1||/||T2|| : 4.4602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.292960 | | 1 2 | 2 1 | 32 | | 0.751606 | | 1 2 | 3 1 | 33 | | 0.449155 | | 1 2 | 6 1 | 36 | | -0.206697 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.062607 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059065 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.048022 | | 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043755 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291689245 6.2360036524 2 0.3067751337 8.3477760302 3 0.3084544352 8.3934721484 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.028588233312419 @@ 2 2 -106.950982024028946 @@ 2 3 -106.949302722534711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3658 % Double Excitation Contribution (+/-): 0.4150 % / 1.2192 % ||T1||/||T2|| : 7.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.867876 | | 1 2 | 2 1 | 32 | | -0.373220 | | 1 2 | 4 1 | 34 | | -0.232611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.034520 | | 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.032272 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.027968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4256 % Double Excitation Contribution (+/-): 0.4192 % / 1.1552 % ||T1||/||T2|| : 7.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.792840 | | 2 1 | 2 2 | 17 | | 0.484630 | | 2 1 | 3 2 | 18 | | -0.212722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025549 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4276 % Double Excitation Contribution (+/-): 0.3947 % / 1.1777 % ||T1||/||T2|| : 7.9119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.317907 | | 1 2 | 2 1 | 32 | | 0.722291 | | 1 2 | 3 1 | 33 | | 0.450057 | | 1 2 | 6 1 | 36 | | -0.234865 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.028043 | | 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025079 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2315785823 6.3015737772 2 0.3092244787 8.4144260958 3 0.3124978884 8.5035001052 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.026178575487734 @@ 3 2 -106.948532679112105 @@ 3 3 -106.945259269400552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0546 % Double Excitation Contribution : 4.9454 % ||T1||/||T2|| : 4.3842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.867538 | | 1 3 | 2 1 | 38 | | -0.349017 | | 1 3 | 4 1 | 40 | | -0.209338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.055612 | | 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.049067 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.070501 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.194992 Printed all double excitations greater than 0.044476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2686 % Double Excitation Contribution : 4.7314 % ||T1||/||T2|| : 4.4872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.813317 | | 3 1 | 2 2 | 17 | | 0.475804 | | 3 1 | 3 2 | 18 | | -0.200158 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.052261 | | 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046368 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.054022 | | 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046892 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.049143 | | 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.050386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.195211 Printed all double excitations greater than 0.043504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2138 % Double Excitation Contribution : 4.7862 % ||T1||/||T2|| : 4.4602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.292960 | | 1 3 | 2 1 | 38 | | 0.751606 | | 1 3 | 3 1 | 39 | | 0.449155 | | 1 3 | 6 1 | 42 | | -0.206697 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.048022 | | 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045157 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.062607 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043755 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2291689245 6.2360036524 2 0.3067751337 8.3477760302 3 0.3084544352 8.3934721484 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.028588233312405 @@ 3 2 -106.950982024028946 @@ 3 3 -106.949302722534711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3658 % Double Excitation Contribution (+/-): 0.4150 % / 1.2192 % ||T1||/||T2|| : 7.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.867876 | | 1 3 | 2 1 | 38 | | -0.373220 | | 1 3 | 4 1 | 40 | | -0.232611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.027968 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.034520 | | 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.032272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4256 % Double Excitation Contribution (+/-): 0.4192 % / 1.1552 % ||T1||/||T2|| : 7.9067 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.792840 | | 3 1 | 2 2 | 17 | | 0.484630 | | 3 1 | 3 2 | 18 | | -0.212722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025571 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4276 % Double Excitation Contribution (+/-): 0.3947 % / 1.1777 % ||T1||/||T2|| : 7.9119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.317907 | | 1 3 | 2 1 | 38 | | 0.722291 | | 1 3 | 3 1 | 39 | | 0.450057 | | 1 3 | 6 1 | 42 | | -0.234865 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.028043 | | 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9392 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025079 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2909169657 7.9162533261 2 0.2921824895 7.9506899815 3 0.3728286600 10.1451839122 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.966840192096356 @@ 4 2 -106.965574668258412 @@ 4 3 -106.884928497752568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9904 % Double Excitation Contribution : 5.0096 % ||T1||/||T2|| : 4.3545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581476 | | 2 3 | 2 1 | 29 | | 0.329293 | | 3 2 | 1 1 | 13 | | 0.581477 | | 3 2 | 2 1 | 14 | | 0.329294 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047509 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.194926 Printed all double excitations greater than 0.044764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2264 % Double Excitation Contribution : 4.7736 % ||T1||/||T2|| : 4.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.583486 | | 2 3 | 2 1 | 29 | | 0.328111 | | 3 2 | 1 1 | 13 | | -0.583489 | | 3 2 | 2 1 | 14 | | -0.328113 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.043726 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.046713 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.046712 | | 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.043726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195168 Printed all double excitations greater than 0.043697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1534 % Double Excitation Contribution : 4.8466 % ||T1||/||T2|| : 4.4309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.357757 | | 2 3 | 2 1 | 29 | | 0.566854 | | 3 2 | 1 1 | 13 | | -0.357566 | | 3 2 | 2 1 | 14 | | 0.566549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.045651 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.045676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.195093 Printed all double excitations greater than 0.044030 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2879621327 7.8358482317 2 0.2917681120 7.9394141955 3 0.3718854928 10.1195190254 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.969795025035950 @@ 4 2 -106.965989045782734 @@ 4 3 -106.885871665017120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4678 % Double Excitation Contribution (+/-): 0.3562 % / 1.1760 % ||T1||/||T2|| : 8.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.581844 | | 2 3 | 2 1 | 29 | | 0.342331 | | 3 2 | 1 1 | 13 | | 0.581840 | | 3 2 | 2 1 | 14 | | 0.342331 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006932 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006932 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007397 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007503 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007503 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007397 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013800 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006603 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021880 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007881 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013173 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.005807 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008558 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012107 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005654 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005564 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008927 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010560 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.005533 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011685 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013796 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.008610 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.010288 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005017 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.006115 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.011269 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.013712 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006485 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008085 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.005079 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.010564 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014215 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018717 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.005141 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007189 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008520 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010626 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005262 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013640 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016775 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.005119 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006630 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007529 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009078 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.005970 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006176 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007667 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.005250 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006212 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006835 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010602 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.004990 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005454 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006868 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007240 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009096 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006754 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005468 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005845 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009741 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006754 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005467 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005845 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009741 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009859 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.013031 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023176 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009038 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005665 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005126 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007539 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008927 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.010560 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.005533 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011685 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013796 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008610 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010288 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005017 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006115 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.011269 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.013712 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013031 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023176 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009038 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013800 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006603 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021880 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.005119 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006630 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007529 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009078 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.005970 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.005126 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007539 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013173 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.005807 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008558 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012107 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005654 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005564 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006485 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008085 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007881 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005665 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006176 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007667 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005250 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010564 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018717 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007189 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010626 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005262 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016775 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009859 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005079 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006212 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010602 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.004990 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006868 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009096 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014216 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006835 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005141 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008521 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005454 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013640 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.198462 Printed all double excitations greater than 0.004951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3947 % Double Excitation Contribution (+/-): 0.3677 % / 1.2376 % ||T1||/||T2|| : 7.8289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.592244 | | 2 3 | 2 1 | 29 | | 0.334081 | | 3 2 | 1 1 | 13 | | -0.592252 | | 3 2 | 2 1 | 14 | | -0.334085 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007079 | | 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007079 | | 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007564 | | 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007564 | | 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007564 | | 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007564 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014137 | | 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.006753 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022342 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008166 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013477 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005967 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008482 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011889 | | 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | -0.006124 | | 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005114 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009057 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010712 | | 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.005627 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011835 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013979 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008732 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010436 | | 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006195 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.011445 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.013923 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006563 | | 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.008198 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005412 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010902 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014916 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019178 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.005390 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.007341 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008886 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010770 | | 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.005358 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014113 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016993 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006448 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007309 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008818 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.005783 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005985 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007430 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.005097 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006317 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007004 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010509 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005618 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006686 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007252 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008758 | | 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006880 | | 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005570 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005939 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009901 | | 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006880 | | 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005570 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005939 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009901 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011745 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014240 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024082 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.009441 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005512 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007209 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008595 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009057 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.010712 | | 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.005627 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011835 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013978 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008732 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010436 | | 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006195 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.011445 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.013923 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014240 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024082 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009441 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014137 | | 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006753 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022341 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006448 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007308 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008818 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.005783 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007209 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008595 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013477 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.005967 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008481 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011889 | | 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006123 | | 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005113 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006563 | | 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008198 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008166 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005512 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005984 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007430 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005097 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010902 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019177 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007340 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010770 | | 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005358 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016993 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011745 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005412 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006317 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010508 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006686 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008758 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014916 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007004 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005390 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008886 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005618 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014113 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.005068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3729 % Double Excitation Contribution (+/-): 0.4096 % / 1.2176 % ||T1||/||T2|| : 7.7754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.377511 | | 2 3 | 2 1 | 29 | | 0.564721 | | 3 2 | 1 1 | 13 | | -0.377736 | | 3 2 | 2 1 | 14 | | 0.565078 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006735 | | 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006731 | | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007199 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007281 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007276 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007194 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008645 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014982 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022428 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008826 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013613 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006347 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021002 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005492 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005794 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006436 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006971 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008071 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005751 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006774 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007781 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009346 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013359 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007856 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011619 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012574 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005265 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006423 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009698 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011673 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.008484 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.010402 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.011477 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.013888 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.008290 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.010003 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005260 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006369 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.010835 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.013289 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006613 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008224 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009629 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009572 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014237 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.018088 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007155 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008441 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010636 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012950 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016053 | | 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006441 | | 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006445 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.006413 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009383 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015554 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.005649 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006525 | | 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.005422 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005710 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009520 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011111 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012080 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005791 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006432 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006967 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008066 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005748 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006770 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007776 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009340 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009378 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015544 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.005645 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008639 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.014973 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.008479 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.010395 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.011469 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.013879 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.008284 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.009996 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005257 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006365 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011105 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012070 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022414 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008820 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013604 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006343 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020989 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005489 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006520 | | 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.005419 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005706 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009514 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.010827 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.013280 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006609 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008219 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007851 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012566 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006419 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.011665 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.006408 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013350 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009623 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009566 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.018077 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.007150 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010629 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016043 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011612 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014227 | | 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005262 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008435 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.009692 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198366 Printed all double excitations greater than 0.005102 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -107.2577571577682960 Iter. 1: Coupled cluster CC3 energy : -107.2672157430460942 Iter. 2: Coupled cluster CC3 energy : -107.2665569055254906 Iter. 3: Coupled cluster CC3 energy : -107.2666773540295253 Iter. 4: Coupled cluster CC3 energy : -107.2667588942720727 Iter. 5: Coupled cluster CC3 energy : -107.2667716903519448 Iter. 6: Coupled cluster CC3 energy : -107.2667633450580098 Iter. 7: Coupled cluster CC3 energy : -107.2667638525389577 Iter. 8: Coupled cluster CC3 energy : -107.2667647981903229 Iter. 9: Coupled cluster CC3 energy : -107.2667645518753545 Iter. 10: Coupled cluster CC3 energy : -107.2667646428267432 Iter. 11: Coupled cluster CC3 energy : -107.2667646583535515 Iter. 12: Coupled cluster CC3 energy : -107.2667646301246549 Iter. 13: Coupled cluster CC3 energy : -107.2667646314778125 CC3 energy converged to within 0.10D-07 is -107.266764631478 Final 2-norm of the CC vector function: 1.41006893D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2577571578 Total CC3 energy: -107.2667646315 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8890 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.306749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2443235667 6.6483824437 2 0.2895311494 7.8785433478 3 0.3014629398 8.2032238809 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.022441064825784 @@ 1 2 -106.977233482052213 @@ 1 3 -106.965301691644314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4637 % Double Excitation Contribution : 9.5363 % ||T1||/||T2|| : 3.0800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.847210 | | 1 1 | 2 2 | 30 | | -0.334956 | | 1 1 | 4 2 | 32 | | -0.190930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.071009 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.077582 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.066499 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.096550 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.066499 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.096550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.190225 Printed all double excitations greater than 0.061762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4943 % Double Excitation Contribution : 8.5057 % ||T1||/||T2|| : 3.2797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.569157 | | 2 2 | 2 1 | 58 | | 0.326095 | | 3 3 | 1 1 | 72 | | -0.569157 | | 3 3 | 2 1 | 73 | | -0.326095 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065654 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076886 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065654 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.191305 Printed all double excitations greater than 0.058329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7807 % Double Excitation Contribution : 10.2193 % ||T1||/||T2|| : 2.9640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.602119 | | 2 2 | 2 1 | 58 | | 0.275575 | | 3 3 | 1 1 | 72 | | 0.602119 | | 3 3 | 2 1 | 73 | | 0.275575 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.067317 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078943 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.076467 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.069626 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.069626 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.067317 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.078943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.189505 Printed all double excitations greater than 0.063935 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= 0.301463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244344 6.648926 2 0.289539 7.878749 3 0.301486 8.203864 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.965278160156331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4888 % Double Excitation Contribution : 9.5112 % ||T1||/||T2|| : 3.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.847337 | | 1 1 | 2 2 | 30 | | -0.334987 | | 1 1 | 4 2 | 32 | | -0.190960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.070879 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.077504 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.066337 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.096371 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.066337 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.096371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190251 Printed all double excitations greater than 0.061681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5098 % Double Excitation Contribution : 8.4902 % ||T1||/||T2|| : 3.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.569224 | | 2 2 | 2 1 | 58 | | 0.326101 | | 3 3 | 1 1 | 72 | | -0.569224 | | 3 3 | 2 1 | 73 | | -0.326101 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065546 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076800 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065546 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.191322 Printed all double excitations greater than 0.058276 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8080 % Double Excitation Contribution : 10.1920 % ||T1||/||T2|| : 2.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.602208 | | 2 2 | 2 1 | 58 | | 0.275614 | | 3 3 | 1 1 | 72 | | 0.602208 | | 3 3 | 2 1 | 73 | | 0.275614 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.067187 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078836 | | 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.076256 | | 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.069502 | | 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.069502 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.067187 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.078836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.189534 Printed all double excitations greater than 0.063850 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= 0.289539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244389 6.650173 2 0.289555 7.879185 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.977209885025033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5442 % Double Excitation Contribution : 9.4558 % ||T1||/||T2|| : 3.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.847609 | | 1 1 | 2 2 | 30 | | -0.335085 | | 1 1 | 4 2 | 32 | | -0.191009 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.070589 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.077334 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.065972 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.095975 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.065972 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.095975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9515 Printed all single excitations greater than 0.190309 Printed all double excitations greater than 0.061500 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5448 % Double Excitation Contribution : 8.4552 % ||T1||/||T2|| : 3.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.569360 | | 2 2 | 2 1 | 58 | | 0.326131 | | 3 3 | 1 1 | 72 | | -0.569360 | | 3 3 | 2 1 | 73 | | -0.326131 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065307 | | 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076605 | | 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065307 | | 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058156 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244570 6.655102 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244571 6.655103 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 -107.022194094869946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7422 % Double Excitation Contribution : 9.2578 % ||T1||/||T2|| : 3.1308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.848399 | | 1 1 | 2 2 | 30 | | -0.335771 | | 1 1 | 4 2 | 32 | | -0.191445 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.069549 | | 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.076715 | | 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.064631 | | 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.094525 | | 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.064631 | | 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.094525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.190517 Printed all double excitations greater than 0.060853 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.287961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2422047896 6.5907275866 2 0.2831223160 7.7041501188 3 0.2874993048 7.8232540428 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.024559841901649 @@ 1 2 -106.983642315489661 @@ 1 3 -106.979265326685066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3243 % Double Excitation Contribution (+/-): 1.3213 % / 2.3544 % ||T1||/||T2|| : 5.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.861726 | | 1 1 | 2 2 | 30 | | -0.352334 | | 1 1 | 4 2 | 32 | | -0.221022 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044235 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048709 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044235 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2298 % Double Excitation Contribution (+/-): 1.2011 % / 1.5691 % ||T1||/||T2|| : 5.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.563583 | | 2 2 | 2 1 | 58 | | 0.347515 | | 3 3 | 1 1 | 72 | | 0.563583 | | 3 3 | 2 1 | 73 | | 0.347515 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007869 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010092 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.010644 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007847 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.016916 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017759 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.009835 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.010806 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007489 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008058 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018093 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019388 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.011886 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.012582 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.011729 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013019 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.006928 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007640 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007445 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012568 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.014753 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007272 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008488 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007236 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008774 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007869 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010092 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.010644 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007847 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.016916 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017759 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.009835 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.010806 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007489 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008058 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018093 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019388 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.011886 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.012582 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.011729 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013019 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.006928 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007640 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007445 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012568 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.014753 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007272 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008488 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007236 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008774 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.011430 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029681 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011129 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016047 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007505 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023333 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.014526 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010094 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013310 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032314 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.028182 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.010354 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.030945 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026089 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012775 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009613 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011611 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012802 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015339 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018114 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.028182 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.010354 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022734 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.019838 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012627 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010051 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007984 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008144 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008519 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010100 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.030945 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026089 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.019838 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012627 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012721 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012775 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009613 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010051 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011611 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012802 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007984 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008144 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015339 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018114 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008519 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010100 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.011430 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029681 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011129 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016047 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007505 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023333 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014526 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010094 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.013310 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007119 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007789 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007789 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007119 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007789 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.006658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0731 % Double Excitation Contribution (+/-): 0.7229 % / 2.2040 % ||T1||/||T2|| : 5.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.578178 | | 2 2 | 2 1 | 58 | | 0.340859 | | 3 3 | 1 1 | 72 | | -0.578178 | | 3 3 | 2 1 | 73 | | -0.340859 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.035080 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.034419 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.034419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 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= 0.287499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242199 6.590578 2 0.283118 7.704030 3 0.287495 7.823133 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.979269756748252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3243 % Double Excitation Contribution (+/-): 1.3213 % / 2.3544 % ||T1||/||T2|| : 5.1191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.861727 | | 1 1 | 2 2 | 30 | | -0.352334 | | 1 1 | 4 2 | 32 | | -0.221022 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044235 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048709 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044235 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2298 % Double Excitation Contribution (+/-): 1.2011 % / 1.5691 % ||T1||/||T2|| : 5.9244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.563583 | | 2 2 | 2 1 | 58 | | 0.347515 | | 3 3 | 1 1 | 72 | | 0.563583 | | 3 3 | 2 1 | 73 | | 0.347515 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007869 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010092 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.010644 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007846 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.016916 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017759 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.009835 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.010805 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007489 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008058 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018093 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019388 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.011886 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.012582 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.011729 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013019 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.006928 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007640 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007445 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012568 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.014753 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007272 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008488 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007236 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008774 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007869 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010092 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.010644 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007846 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.016916 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017759 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.009835 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.010805 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007489 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008058 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018093 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019388 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.011886 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.012582 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.011729 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013019 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.006928 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007640 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007445 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012568 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.014753 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007272 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008488 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007236 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008774 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.011430 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029681 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011129 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016047 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007505 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023333 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.014526 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010094 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013310 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032314 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.028182 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.010354 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.030945 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026089 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012775 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009613 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011611 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012802 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015339 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018114 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.028182 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.010354 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022734 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.019838 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012627 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010051 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007984 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008144 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008519 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010100 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.030945 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026089 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.019838 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012627 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012721 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012775 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009613 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010051 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011611 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012802 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007984 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008144 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015339 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018114 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008519 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010100 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.011430 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029681 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011129 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016047 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007505 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023333 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014526 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010094 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.013310 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007119 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007789 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007789 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007119 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007789 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.006658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0731 % Double Excitation Contribution (+/-): 0.7229 % / 2.2040 % ||T1||/||T2|| : 5.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.578178 | | 2 2 | 2 1 | 58 | | 0.340859 | | 3 3 | 1 1 | 72 | | -0.578178 | | 3 3 | 2 1 | 73 | | -0.340859 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.035080 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.034419 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.034419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 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= 0.283118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242230 6.591405 2 0.283127 7.704284 Converged root to diff. -0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.983637404827263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3342 % Double Excitation Contribution (+/-): 1.3172 % / 2.3486 % ||T1||/||T2|| : 5.1263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.861783 | | 1 1 | 2 2 | 30 | | -0.352326 | | 1 1 | 4 2 | 32 | | -0.221034 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044158 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048629 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044158 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.196300 Printed all double excitations greater than 0.038292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2351 % Double Excitation Contribution (+/-): 1.1984 % / 1.5666 % ||T1||/||T2|| : 5.9302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 57 | | 0.563611 | | 2 2 | 2 1 | 58 | | 0.347513 | | 3 3 | 1 1 | 72 | | 0.563611 | | 3 3 | 2 1 | 73 | | 0.347513 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006652 | | 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007864 | | 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010090 | | 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.010624 | | 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007835 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.016887 | | 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017730 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.009821 | | 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.010792 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007479 | | 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008046 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018074 | | 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019369 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.011875 | | 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.012572 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.011720 | | 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013010 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.006924 | | 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007636 | | 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007440 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012565 | | 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.014749 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007270 | | 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008486 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007234 | | 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008772 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006652 | | 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007864 | | 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010090 | | 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.010624 | | 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007835 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.016887 | | 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017730 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.009821 | | 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.010792 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007479 | | 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008046 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018074 | | 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019369 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.011875 | | 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.012572 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.011720 | | 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013010 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.006924 | | 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007636 | | 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007440 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012565 | | 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.014749 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007270 | | 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008486 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007234 | | 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008772 | | 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.011409 | | 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029644 | | 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011119 | | 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016040 | | 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007502 | | 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023328 | | 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.014509 | | 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010089 | | 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013307 | | 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032247 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.028132 | | 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.010335 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.030903 | | 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026050 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012758 | | 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009602 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011604 | | 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012795 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015335 | | 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018109 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.028132 | | 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.010335 | | 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022699 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.019818 | | 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012610 | | 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010040 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007981 | | 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008139 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008517 | | 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010097 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.030903 | | 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026050 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.019818 | | 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012610 | | 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012716 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012758 | | 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009602 | | 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010040 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011604 | | 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012795 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007981 | | 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008139 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015335 | | 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018109 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008517 | | 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010097 | | 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.011409 | | 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029644 | | 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011119 | | 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016040 | | 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007502 | | 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023328 | | 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014509 | | 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010089 | | 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.013307 | | 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007118 | | 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007788 | | 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007788 | | 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007118 | | 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007788 | | 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.197216 Printed all double excitations greater than 0.006651 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242350 6.594671 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242350 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242351 6.594708 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 -107.024413560843982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4179 % Double Excitation Contribution (+/-): 1.2782 % / 2.3039 % ||T1||/||T2|| : 5.1881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.862033 | | 1 1 | 2 2 | 30 | | -0.352621 | | 1 1 | 4 2 | 32 | | -0.221390 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.043443 | | 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047958 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.043443 | | 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.196385 Printed all double excitations greater than 0.037853 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.312498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2283309869 6.2132022115 2 0.3065128406 8.3406386702 3 0.3113582454 8.4724888430 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.038433644582369 @@ 2 2 -106.960251790900088 @@ 2 3 -106.955406386060247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4563 % Double Excitation Contribution : 9.5437 % ||T1||/||T2|| : 3.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.846175 | | 1 2 | 2 1 | 32 | | -0.337600 | | 1 2 | 4 1 | 34 | | -0.204428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072290 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107192 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070190 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066161 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094847 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.064501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190217 Printed all double excitations greater than 0.061786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1339 % Double Excitation Contribution : 8.8661 % ||T1||/||T2|| : 3.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.796326 | | 2 1 | 2 2 | 17 | | 0.470593 | | 2 1 | 3 2 | 18 | | -0.192358 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.060012 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089129 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087752 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.067394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2276 % Double Excitation Contribution : 8.7724 % ||T1||/||T2|| : 3.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.280013 | | 1 2 | 2 1 | 32 | | 0.739931 | | 1 2 | 3 1 | 33 | | 0.441763 | | 1 2 | 6 1 | 36 | | -0.201505 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092299 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064471 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059236 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= 0.311358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228336 6.213351 2 0.306518 8.340785 3 0.311359 8.472497 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.955406081144915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4612 % Double Excitation Contribution : 9.5388 % ||T1||/||T2|| : 3.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.846190 | | 1 2 | 2 1 | 32 | | -0.337626 | | 1 2 | 4 1 | 34 | | -0.204427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072259 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107156 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070190 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066134 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094812 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.064482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1383 % Double Excitation Contribution : 8.8617 % ||T1||/||T2|| : 3.2069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.796367 | | 2 1 | 2 2 | 17 | | 0.470567 | | 2 1 | 3 2 | 18 | | -0.192353 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.059987 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089100 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087722 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.067379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2316 % Double Excitation Contribution : 8.7684 % ||T1||/||T2|| : 3.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.280033 | | 1 2 | 2 1 | 32 | | 0.739952 | | 1 2 | 3 1 | 33 | | 0.441757 | | 1 2 | 6 1 | 36 | | -0.201503 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092272 | | 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064466 | | 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059223 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= 0.306518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228348 6.213675 2 0.306526 8.341010 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.960238162846892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4815 % Double Excitation Contribution : 9.5185 % ||T1||/||T2|| : 3.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.846284 | | 1 2 | 2 1 | 32 | | -0.337668 | | 1 2 | 4 1 | 34 | | -0.204439 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072140 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107020 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070191 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.065989 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094656 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.064414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190243 Printed all double excitations greater than 0.061704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1555 % Double Excitation Contribution : 8.8445 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.796489 | | 2 1 | 2 2 | 17 | | 0.470541 | | 2 1 | 3 2 | 18 | | -0.192357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.059874 | | 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.088975 | | 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087594 | | 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.067330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059480 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228561 6.219456 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228561 6.219454 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 -107.038203888567153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7879 % Double Excitation Contribution : 9.2121 % ||T1||/||T2|| : 3.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.847676 | | 1 2 | 2 1 | 32 | | -0.338399 | | 1 2 | 4 1 | 34 | | -0.204872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.070334 | | 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104997 | | 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070129 | | 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.063817 | | 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.092325 | | 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.063384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.308454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268658160 6.1733328829 2 0.3048588352 8.2956308947 3 0.3079185351 8.3788895644 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.039898815491753 @@ 2 2 -106.961905796268937 @@ 2 3 -106.958846096362180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5478 % Double Excitation Contribution (+/-): 1.0094 % / 2.4428 % ||T1||/||T2|| : 5.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.863396 | | 1 2 | 2 1 | 32 | | -0.362422 | | 1 2 | 4 1 | 34 | | -0.225906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053758 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043860 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7696 % Double Excitation Contribution (+/-): 0.9944 % / 2.2360 % ||T1||/||T2|| : 5.4732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.805193 | | 2 1 | 2 2 | 17 | | 0.490861 | | 2 1 | 3 2 | 18 | | -0.208910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036550 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044108 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040258 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8679 % Double Excitation Contribution (+/-): 0.9100 % / 2.2220 % ||T1||/||T2|| : 5.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.308991 | | 1 2 | 2 1 | 32 | | 0.733336 | | 1 2 | 3 1 | 33 | | 0.452220 | | 1 2 | 4 1 | 34 | | 0.208954 | | 1 2 | 6 1 | 36 | | -0.232985 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043087 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 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= 0.307919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226860 6.173168 2 0.304853 8.295478 3 0.307913 8.378737 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.958851698502329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5478 % Double Excitation Contribution (+/-): 1.0094 % / 2.4428 % ||T1||/||T2|| : 5.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.863397 | | 1 2 | 2 1 | 32 | | -0.362420 | | 1 2 | 4 1 | 34 | | -0.225906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053758 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043860 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7696 % Double Excitation Contribution (+/-): 0.9944 % / 2.2360 % ||T1||/||T2|| : 5.4732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.805194 | | 2 1 | 2 2 | 17 | | 0.490861 | | 2 1 | 3 2 | 18 | | -0.208910 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036550 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044108 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040258 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8679 % Double Excitation Contribution (+/-): 0.9100 % / 2.2220 % ||T1||/||T2|| : 5.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.308987 | | 1 2 | 2 1 | 32 | | 0.733338 | | 1 2 | 3 1 | 33 | | 0.452219 | | 1 2 | 4 1 | 34 | | 0.208955 | | 1 2 | 6 1 | 36 | | -0.232985 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043087 | | 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 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= 0.304853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226882 6.173782 2 0.304868 8.295887 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.961896379025404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5541 % Double Excitation Contribution (+/-): 1.0073 % / 2.4385 % ||T1||/||T2|| : 5.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.863429 | | 1 2 | 2 1 | 32 | | -0.362431 | | 1 2 | 4 1 | 34 | | -0.225896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053706 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043805 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7749 % Double Excitation Contribution (+/-): 0.9925 % / 2.2325 % ||T1||/||T2|| : 5.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.805230 | | 2 1 | 2 2 | 17 | | 0.490869 | | 2 1 | 3 2 | 18 | | -0.208897 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036505 | | 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044061 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040210 | | 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035917 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227037 6.177991 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227039 6.178035 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 -107.039726001138121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6848 % Double Excitation Contribution (+/-): 0.9614 % / 2.3537 % ||T1||/||T2|| : 5.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.863784 | | 1 2 | 2 1 | 32 | | -0.363051 | | 1 2 | 4 1 | 34 | | -0.226416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052609 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042501 | | 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.047043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036415 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.312498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2283309869 6.2132022115 2 0.3065128406 8.3406386702 3 0.3113582454 8.4724888430 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.038433644582369 @@ 3 2 -106.960251790900088 @@ 3 3 -106.955406386060247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4563 % Double Excitation Contribution : 9.5437 % ||T1||/||T2|| : 3.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.846175 | | 1 3 | 2 1 | 38 | | -0.337600 | | 1 3 | 4 1 | 40 | | -0.204428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066161 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094847 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072290 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107192 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.064501 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190217 Printed all double excitations greater than 0.061786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1339 % Double Excitation Contribution : 8.8661 % ||T1||/||T2|| : 3.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.796326 | | 3 1 | 2 2 | 17 | | 0.470593 | | 3 1 | 3 2 | 18 | | -0.192358 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087752 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.060012 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089129 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.067394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2276 % Double Excitation Contribution : 8.7724 % ||T1||/||T2|| : 3.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.280013 | | 1 3 | 2 1 | 38 | | 0.739931 | | 1 3 | 3 1 | 39 | | 0.441763 | | 1 3 | 6 1 | 42 | | -0.201505 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078871 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092299 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191026 Printed all double excitations greater than 0.059236 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= 0.311358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228336 6.213351 2 0.306518 8.340785 3 0.311359 8.472497 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.955406081144915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4612 % Double Excitation Contribution : 9.5388 % ||T1||/||T2|| : 3.0795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.846190 | | 1 3 | 2 1 | 38 | | -0.337626 | | 1 3 | 4 1 | 40 | | -0.204427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066134 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094812 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072259 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107156 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.064482 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.190222 Printed all double excitations greater than 0.061770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1383 % Double Excitation Contribution : 8.8617 % ||T1||/||T2|| : 3.2069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.796367 | | 3 1 | 2 2 | 17 | | 0.470567 | | 3 1 | 3 2 | 18 | | -0.192353 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087722 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.059987 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089100 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.067379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2316 % Double Excitation Contribution : 8.7684 % ||T1||/||T2|| : 3.2256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.280033 | | 1 3 | 2 1 | 38 | | 0.739952 | | 1 3 | 3 1 | 39 | | 0.441757 | | 1 3 | 6 1 | 42 | | -0.201503 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078847 | | 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092272 | | 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059223 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= 0.306518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228348 6.213675 2 0.306526 8.341010 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.960238162846892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4815 % Double Excitation Contribution : 9.5185 % ||T1||/||T2|| : 3.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.846284 | | 1 3 | 2 1 | 38 | | -0.337668 | | 1 3 | 4 1 | 40 | | -0.204439 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.065989 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094656 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072140 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107020 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.064414 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.190243 Printed all double excitations greater than 0.061704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1555 % Double Excitation Contribution : 8.8445 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.796489 | | 3 1 | 2 2 | 17 | | 0.470541 | | 3 1 | 3 2 | 18 | | -0.192357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087594 | | 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.059874 | | 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.088975 | | 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.067330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059480 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228561 6.219456 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.228561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.228561 6.219454 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 -107.038203888567153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7879 % Double Excitation Contribution : 9.2121 % ||T1||/||T2|| : 3.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.847676 | | 1 3 | 2 1 | 38 | | -0.338399 | | 1 3 | 4 1 | 40 | | -0.204872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.063817 | | 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.092325 | | 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.070334 | | 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104997 | | 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.063384 | | 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.190565 Printed all double excitations greater than 0.060703 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.308454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2268658160 6.1733328829 2 0.3048588352 8.2956308947 3 0.3079185351 8.3788895644 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.039898815491767 @@ 3 2 -106.961905796268937 @@ 3 3 -106.958846096362180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5478 % Double Excitation Contribution (+/-): 1.0094 % / 2.4428 % ||T1||/||T2|| : 5.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.863396 | | 1 3 | 2 1 | 38 | | -0.362422 | | 1 3 | 4 1 | 40 | | -0.225906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048321 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053758 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7696 % Double Excitation Contribution (+/-): 0.9944 % / 2.2360 % ||T1||/||T2|| : 5.4732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.805193 | | 3 1 | 2 2 | 17 | | 0.490861 | | 3 1 | 3 2 | 18 | | -0.208910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044251 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036550 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044108 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8679 % Double Excitation Contribution (+/-): 0.9100 % / 2.2220 % ||T1||/||T2|| : 5.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.308991 | | 1 3 | 2 1 | 38 | | 0.733336 | | 1 3 | 3 1 | 39 | | 0.452220 | | 1 3 | 4 1 | 40 | | 0.208954 | | 1 3 | 6 1 | 42 | | -0.232985 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039241 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 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= 0.307919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226860 6.173168 2 0.304853 8.295478 3 0.307913 8.378737 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.958851698502343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5478 % Double Excitation Contribution (+/-): 1.0094 % / 2.4428 % ||T1||/||T2|| : 5.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.863397 | | 1 3 | 2 1 | 38 | | -0.362420 | | 1 3 | 4 1 | 40 | | -0.225906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048321 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053758 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196517 Printed all double excitations greater than 0.037160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7696 % Double Excitation Contribution (+/-): 0.9944 % / 2.2360 % ||T1||/||T2|| : 5.4732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.805194 | | 3 1 | 2 2 | 17 | | 0.490861 | | 3 1 | 3 2 | 18 | | -0.208910 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044251 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036550 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044108 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196743 Printed all double excitations greater than 0.035947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8679 % Double Excitation Contribution (+/-): 0.9100 % / 2.2220 % ||T1||/||T2|| : 5.5613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.308987 | | 1 3 | 2 1 | 38 | | 0.733338 | | 1 3 | 3 1 | 39 | | 0.452219 | | 1 3 | 4 1 | 40 | | 0.208955 | | 1 3 | 6 1 | 42 | | -0.232985 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039241 | | 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.196843 Printed all double excitations greater than 0.035395 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= 0.304853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226882 6.173782 2 0.304868 8.295887 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.961896379025404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5541 % Double Excitation Contribution (+/-): 1.0073 % / 2.4385 % ||T1||/||T2|| : 5.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.863429 | | 1 3 | 2 1 | 38 | | -0.362431 | | 1 3 | 4 1 | 40 | | -0.225896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048265 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053706 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7749 % Double Excitation Contribution (+/-): 0.9925 % / 2.2325 % ||T1||/||T2|| : 5.4779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.805230 | | 3 1 | 2 2 | 17 | | 0.490869 | | 3 1 | 3 2 | 18 | | -0.208897 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044203 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036505 | | 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044061 | | 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035917 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227037 6.177991 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227039 6.178035 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 -107.039726001138135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6848 % Double Excitation Contribution (+/-): 0.9614 % / 2.3537 % ||T1||/||T2|| : 5.4004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 37 | | 0.863784 | | 1 3 | 2 1 | 38 | | -0.363051 | | 1 3 | 4 1 | 40 | | -0.226416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.047043 | | 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052609 | | 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196657 Printed all double excitations greater than 0.036415 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.372829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2894287421 7.8757567036 2 0.2908001025 7.9130733170 3 0.3708903602 10.0924400910 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.977335889343138 @@ 4 2 -106.975964528992407 @@ 4 3 -106.895874271285933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8448 % Double Excitation Contribution : 9.1552 % ||T1||/||T2|| : 3.1500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.567138 | | 2 3 | 2 1 | 29 | | 0.324956 | | 3 2 | 1 1 | 13 | | 0.567138 | | 3 2 | 2 1 | 14 | | 0.324957 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063542 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070671 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070671 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.190625 Printed all double excitations greater than 0.060515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0341 % Double Excitation Contribution : 8.9659 % ||T1||/||T2|| : 3.1864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.569339 | | 2 3 | 2 1 | 29 | | 0.323460 | | 3 2 | 1 1 | 13 | | -0.569332 | | 3 2 | 2 1 | 14 | | -0.323457 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.063764 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.070328 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070328 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.190824 Printed all double excitations greater than 0.059886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8863 % Double Excitation Contribution : 9.1137 % ||T1||/||T2|| : 3.1579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.349844 | | 2 3 | 2 1 | 29 | | 0.553422 | | 3 2 | 1 1 | 13 | | -0.349661 | | 3 2 | 2 1 | 14 | | 0.553129 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.067250 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.067286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.190669 Printed all double excitations greater than 0.060378 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= 0.370890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289435 7.875916 2 0.290807 7.913269 3 0.370898 10.092646 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.895866701638695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8516 % Double Excitation Contribution : 9.1484 % ||T1||/||T2|| : 3.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.567163 | | 2 3 | 2 1 | 29 | | 0.324969 | | 3 2 | 1 1 | 13 | | 0.567162 | | 3 2 | 2 1 | 14 | | 0.324969 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063509 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070638 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070638 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.190632 Printed all double excitations greater than 0.060493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0415 % Double Excitation Contribution : 8.9585 % ||T1||/||T2|| : 3.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.569383 | | 2 3 | 2 1 | 29 | | 0.323432 | | 3 2 | 1 1 | 13 | | -0.569383 | | 3 2 | 2 1 | 14 | | -0.323432 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.063730 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.070297 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070297 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9357 Printed all single excitations greater than 0.190831 Printed all double excitations greater than 0.059862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8936 % Double Excitation Contribution : 9.1064 % ||T1||/||T2|| : 3.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.349864 | | 2 3 | 2 1 | 29 | | 0.553440 | | 3 2 | 1 1 | 13 | | -0.349681 | | 3 2 | 2 1 | 14 | | 0.553148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.067222 | | 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.067257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9306 Printed all single excitations greater than 0.190676 Printed all double excitations greater than 0.060354 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= 0.290807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289556 7.879224 2 0.290916 7.916234 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= 0.290916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289556 7.879223 2 0.290916 7.916234 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 -106.975848389818680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1219 % Double Excitation Contribution : 8.8781 % ||T1||/||T2|| : 3.2037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.568111 | | 2 3 | 2 1 | 29 | | 0.325294 | | 3 2 | 1 1 | 13 | | 0.568111 | | 3 2 | 2 1 | 14 | | 0.325294 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062060 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069345 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069346 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3194 % Double Excitation Contribution : 8.6806 % ||T1||/||T2|| : 3.2435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.570368 | | 2 3 | 2 1 | 29 | | 0.323715 | | 3 2 | 1 1 | 13 | | -0.570368 | | 3 2 | 2 1 | 14 | | -0.323715 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.062265 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.068989 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.068990 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.191122 Printed all double excitations greater than 0.058926 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289556 7.879219 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.977208658310204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1257 % Double Excitation Contribution : 8.8743 % ||T1||/||T2|| : 3.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.568116 | | 2 3 | 2 1 | 29 | | 0.325303 | | 3 2 | 1 1 | 13 | | 0.568116 | | 3 2 | 2 1 | 14 | | 0.325303 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062039 | | 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069323 | | 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069323 | | 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.190920 Printed all double excitations greater than 0.059580 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.371885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2874279773 7.8213131238 2 0.2906048961 7.9077614813 3 0.3702329204 10.0745502433 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.979336654149847 @@ 4 2 -106.976159735370260 @@ 4 3 -106.896531711110072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9626 % Double Excitation Contribution (+/-): 0.7525 % / 2.2849 % ||T1||/||T2|| : 5.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.578004 | | 2 3 | 2 1 | 29 | | 0.340524 | | 3 2 | 1 1 | 13 | | 0.578004 | | 3 2 | 2 1 | 14 | | 0.340523 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035585 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.7872 % / 2.3668 % ||T1||/||T2|| : 5.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.586854 | | 2 3 | 2 1 | 29 | | 0.333607 | | 3 2 | 1 1 | 13 | | -0.586858 | | 3 2 | 2 1 | 14 | | -0.333609 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036574 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6336 % Double Excitation Contribution (+/-): 0.9863 % / 2.3801 % ||T1||/||T2|| : 5.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.370464 | | 2 3 | 2 1 | 29 | | 0.561904 | | 3 2 | 1 1 | 13 | | -0.370676 | | 3 2 | 2 1 | 14 | | 0.562242 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007706 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007789 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007784 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007701 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010574 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.016475 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012064 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.033875 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013721 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016727 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007445 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023134 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.008113 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011945 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012301 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011430 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012474 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008122 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009127 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008773 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010402 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029757 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015011 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021449 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021873 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.010510 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.007696 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008376 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011108 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013212 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.007701 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008363 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.016483 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.018347 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007877 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018001 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.020397 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.011441 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.013205 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008101 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012233 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.014794 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007524 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009259 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017973 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019462 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025804 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029999 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012179 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011351 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013776 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014906 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018073 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012894 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015736 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024132 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008878 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008096 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010309 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018702 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021663 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011938 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012294 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011424 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012467 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008117 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009122 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008768 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010396 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015727 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024118 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008873 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010568 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.016465 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.007696 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008358 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.016473 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.018336 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007873 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.017991 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.020385 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.011434 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.013197 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008096 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018691 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021650 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.033855 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013712 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016717 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007440 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023120 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.008108 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012057 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008091 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010303 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012225 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.014786 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007519 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009253 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015003 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021860 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.007692 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008371 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.013205 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012886 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029740 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017963 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019450 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029981 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012171 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013768 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018062 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021436 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025788 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010504 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011344 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011102 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.007339 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= 0.370233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287411 7.820850 2 0.290588 7.907297 3 0.370215 10.074056 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.896549888506840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9626 % Double Excitation Contribution (+/-): 0.7525 % / 2.2849 % ||T1||/||T2|| : 5.6501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.578012 | | 2 3 | 2 1 | 29 | | 0.340512 | | 3 2 | 1 1 | 13 | | 0.578012 | | 3 2 | 2 1 | 14 | | 0.340511 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035586 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.7872 % / 2.3668 % ||T1||/||T2|| : 5.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.586854 | | 2 3 | 2 1 | 29 | | 0.333607 | | 3 2 | 1 1 | 13 | | -0.586858 | | 3 2 | 2 1 | 14 | | -0.333609 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036574 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6336 % Double Excitation Contribution (+/-): 0.9863 % / 2.3801 % ||T1||/||T2|| : 5.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.370448 | | 2 3 | 2 1 | 29 | | 0.561913 | | 3 2 | 1 1 | 13 | | -0.370660 | | 3 2 | 2 1 | 14 | | 0.562251 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007706 | | 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007789 | | 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007784 | | 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007701 | | 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010573 | | 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.016474 | | 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012063 | | 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.033876 | | 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013721 | | 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016727 | | 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007445 | | 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023134 | | 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.008113 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011945 | | 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012300 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011430 | | 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012474 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008121 | | 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009127 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008773 | | 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010402 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029757 | | 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015011 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021448 | | 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021872 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.010510 | | 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.007696 | | 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008376 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011108 | | 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013212 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.007701 | | 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008363 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.016483 | | 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.018347 | | 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007877 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018002 | | 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.020397 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.011441 | | 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.013205 | | 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008101 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012233 | | 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.014795 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007524 | | 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009259 | | 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017974 | | 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019462 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025804 | | 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029999 | | 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012179 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011351 | | 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013776 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014907 | | 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018073 | | 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012893 | | 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015735 | | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024131 | | 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008877 | | 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008096 | | 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010309 | | 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018702 | | 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021664 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011938 | | 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012293 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011423 | | 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012466 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008117 | | 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009122 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008768 | | 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010396 | | 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015726 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024118 | | 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008872 | | 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010567 | | 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.016465 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.007696 | | 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008358 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.016473 | | 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.018336 | | 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007873 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.017991 | | 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.020385 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.011435 | | 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.013197 | | 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008096 | | 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018691 | | 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021650 | | 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.033855 | | 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013712 | | 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016717 | | 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007441 | | 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023120 | | 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.008108 | | 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012056 | | 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008091 | | 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010303 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012225 | | 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.014786 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007520 | | 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009253 | | 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015002 | | 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021859 | | 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.007692 | | 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008371 | | 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.013204 | | 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012885 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029739 | | 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017963 | | 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019451 | | 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029981 | | 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012171 | | 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013768 | | 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018062 | | 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021436 | | 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025788 | | 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010504 | | 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011344 | | 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011102 | | 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196605 Printed all double excitations greater than 0.007339 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= 0.290588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287503 7.823364 2 0.290716 7.910791 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= 0.290716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287505 7.823397 2 0.290717 7.910824 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 -106.976047177491878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0698 % Double Excitation Contribution (+/-): 0.7239 % / 2.2063 % ||T1||/||T2|| : 5.7557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.578322 | | 2 3 | 2 1 | 29 | | 0.340650 | | 3 2 | 1 1 | 13 | | 0.578322 | | 3 2 | 2 1 | 14 | | 0.340650 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034870 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197048 Printed all double excitations greater than 0.034235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9552 % Double Excitation Contribution (+/-): 0.7569 % / 2.2879 % ||T1||/||T2|| : 5.6430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.587281 | | 2 3 | 2 1 | 29 | | 0.333624 | | 3 2 | 1 1 | 13 | | -0.587281 | | 3 2 | 2 1 | 14 | | -0.333624 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.035852 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034899 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287501 7.823309 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.979263293405609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0732 % Double Excitation Contribution (+/-): 0.7230 % / 2.2039 % ||T1||/||T2|| : 5.7591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.578339 | | 2 3 | 2 1 | 29 | | 0.340646 | | 3 2 | 1 1 | 13 | | 0.578339 | | 3 2 | 2 1 | 14 | | 0.340646 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034838 | | 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.197051 Printed all double excitations greater than 0.034216 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.9794282028 Total MP2 energy: -107.2610794717 Total CC2 energy: -107.2656717987 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2081847 | 5.66499 | 45691.250 | 91.70 | | ^1A1 | 2 | 0.2578151 | 7.01551 | 56583.882 | 92.08 | | ^1A1 | 3 | 0.2627176 | 7.14891 | 57659.842 | 90.84 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2070366 | 5.63375 | 45439.292 | 96.73 | | ^3A1 | 2 | 0.2535628 | 6.89980 | 55650.606 | 97.26 | | ^3A1 | 3 | 0.2567951 | 6.98775 | 56360.016 | 97.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1942741 | 5.28647 | 42638.242 | 91.50 | | ^1B1 | 2 | 0.2725340 | 7.41603 | 59814.304 | 91.87 | | ^1B1 | 3 | 0.2774496 | 7.54979 | 60893.153 | 91.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1938292 | 5.27436 | 42540.601 | 96.88 | | ^3B1 | 2 | 0.2716080 | 7.39083 | 59611.069 | 96.91 | | ^3B1 | 3 | 0.2748815 | 7.47991 | 60329.525 | 97.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1942741 | 5.28647 | 42638.242 | 91.50 | | ^1B2 | 2 | 0.2725340 | 7.41603 | 59814.304 | 91.87 | | ^1B2 | 3 | 0.2774496 | 7.54979 | 60893.153 | 91.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1938292 | 5.27436 | 42540.601 | 96.88 | | ^3B2 | 2 | 0.2716080 | 7.39083 | 59611.069 | 96.91 | | ^3B2 | 3 | 0.2748815 | 7.47991 | 60329.525 | 97.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2578148 | 7.01550 | 56583.804 | 91.64 | | ^1A2 | 2 | 0.2591090 | 7.05072 | 56867.856 | 91.92 | | ^1A2 | 3 | 0.3335501 | 9.07636 | 73205.795 | 91.45 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2567973 | 6.98781 | 56360.498 | 97.12 | | ^3A2 | 2 | 0.2588372 | 7.04332 | 56808.204 | 96.98 | | ^3A2 | 3 | 0.3331130 | 9.06447 | 73109.855 | 96.78 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0574871430 2 ^1A1 -107.0078566600 3 ^1A1 -107.0029542263 1 ^3A1 -107.0586351488 2 ^3A1 -107.0121089804 3 ^3A1 -107.0088766674 1 ^1B1 -107.0713976730 2 ^1B1 -106.9931377728 3 ^1B1 -106.9882221764 1 ^3B1 -107.0718425572 2 ^3B1 -106.9940637804 3 ^3B1 -106.9907902539 1 ^1B2 -107.0713976730 2 ^1B2 -106.9931377728 3 ^1B2 -106.9882221764 1 ^3B2 -107.0718425572 2 ^3B2 -106.9940637804 3 ^3B2 -106.9907902539 1 ^1A2 -107.0078570140 2 ^1A2 -107.0065627784 3 ^1A2 -106.9321216503 1 ^3A2 -107.0088744707 2 ^3A2 -107.0068345742 3 ^3A2 -106.9325587866 Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2656717987 Total CCSD energy: -107.2577571578 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2490729 | 6.77762 | 54665.177 | 95.26 | | ^1A1 | 2 | 0.2909174 | 7.91627 | 63848.998 | 95.17 | | ^1A1 | 3 | 0.3067488 | 8.34706 | 67323.574 | 95.01 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2458300 | 6.68937 | 53953.442 | 98.36 | | ^3A1 | 2 | 0.2827141 | 7.69304 | 62048.565 | 98.55 | | ^3A1 | 3 | 0.2879615 | 7.83583 | 63200.240 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2315786 | 6.30157 | 50825.624 | 95.05 | | ^1B1 | 2 | 0.3092245 | 8.41443 | 67866.928 | 95.27 | | ^1B1 | 3 | 0.3124979 | 8.50350 | 68585.358 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2291689 | 6.23600 | 50296.765 | 98.37 | | ^3B1 | 2 | 0.3067751 | 8.34778 | 67329.359 | 98.43 | | ^3B1 | 3 | 0.3084544 | 8.39347 | 67697.923 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2315786 | 6.30157 | 50825.624 | 95.05 | | ^1B2 | 2 | 0.3092245 | 8.41443 | 67866.928 | 95.27 | | ^1B2 | 3 | 0.3124979 | 8.50350 | 68585.358 | 95.21 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2291689 | 6.23600 | 50296.765 | 98.37 | | ^3B2 | 2 | 0.3067751 | 8.34778 | 67329.359 | 98.43 | | ^3B2 | 3 | 0.3084544 | 8.39347 | 67697.923 | 98.43 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2909170 | 7.91625 | 63848.893 | 94.99 | | ^1A2 | 2 | 0.2921825 | 7.95069 | 64126.644 | 95.23 | | ^1A2 | 3 | 0.3728287 | 10.14518 | 81826.432 | 95.15 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2879621 | 7.83585 | 63200.382 | 98.47 | | ^3A2 | 2 | 0.2917681 | 7.93941 | 64035.698 | 98.39 | | ^3A2 | 3 | 0.3718855 | 10.11952 | 81619.431 | 98.37 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0086842801 2 ^1A1 -106.9668397135 3 ^1A1 -106.9510083820 1 ^3A1 -107.0119271841 2 ^3A1 -106.9750430912 3 ^3A1 -106.9697956754 1 ^1B1 -107.0261785755 2 ^1B1 -106.9485326791 3 ^1B1 -106.9452592694 1 ^3B1 -107.0285882333 2 ^3B1 -106.9509820240 3 ^3B1 -106.9493027225 1 ^1B2 -107.0261785755 2 ^1B2 -106.9485326791 3 ^1B2 -106.9452592694 1 ^3B2 -107.0285882333 2 ^3B2 -106.9509820240 3 ^3B2 -106.9493027225 1 ^1A2 -106.9668401921 2 ^1A2 -106.9655746683 3 ^1A2 -106.8849284978 1 ^3A2 -106.9697950250 2 ^3A2 -106.9659890458 3 ^3A2 -106.8858716650 Total SCF energy: -106.9794282028 Total RSTAR energy: -107.2577571578 Total CC3 energy: -107.2667646315 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2445705 | 6.65510 | 53677.028 | 90.74 | | ^1A1 | 2 | 0.2895547 | 7.87919 | 63549.921 | 91.54 | | ^1A1 | 3 | 0.3014865 | 8.20386 | 66168.632 | 89.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2423511 | 6.59471 | 53189.911 | 96.42 | | ^3A1 | 2 | 0.2831272 | 7.70428 | 62139.243 | 97.24 | | ^3A1 | 3 | 0.2874949 | 7.82313 | 63097.831 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2285607 | 6.21945 | 50163.284 | 90.79 | | ^1B1 | 2 | 0.3065265 | 8.34101 | 67274.783 | 91.16 | | ^1B1 | 3 | 0.3113586 | 8.47250 | 68335.302 | 91.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2270386 | 6.17804 | 49829.219 | 96.68 | | ^3B1 | 2 | 0.3048683 | 8.29589 | 66910.847 | 96.77 | | ^3B1 | 3 | 0.3079129 | 8.37874 | 67579.077 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2285607 | 6.21945 | 50163.284 | 90.79 | | ^1B2 | 2 | 0.3065265 | 8.34101 | 67274.783 | 91.16 | | ^1B2 | 3 | 0.3113586 | 8.47250 | 68335.302 | 91.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2270386 | 6.17804 | 49829.219 | 96.68 | | ^3B2 | 2 | 0.3048683 | 8.29589 | 66910.847 | 96.77 | | ^3B2 | 3 | 0.3079129 | 8.37874 | 67579.077 | 96.87 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2895560 | 7.87922 | 63550.190 | 91.13 | | ^1A2 | 2 | 0.2909162 | 7.91623 | 63848.734 | 91.32 | | ^1A2 | 3 | 0.3708979 | 10.09265 | 81402.686 | 90.89 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2875013 | 7.82331 | 63099.250 | 97.07 | | ^3A2 | 2 | 0.2907175 | 7.91082 | 63805.105 | 96.96 | | ^3A2 | 3 | 0.3702147 | 10.07406 | 81252.743 | 96.63 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -107.0221940949 2 ^1A1 -106.9772098850 3 ^1A1 -106.9652781602 1 ^3A1 -107.0244135608 2 ^3A1 -106.9836374048 3 ^3A1 -106.9792697567 1 ^1B1 -107.0382038886 2 ^1B1 -106.9602381628 3 ^1B1 -106.9554060811 1 ^3B1 -107.0397260011 2 ^3B1 -106.9618963790 3 ^3B1 -106.9588516985 1 ^1B2 -107.0382038886 2 ^1B2 -106.9602381628 3 ^1B2 -106.9554060811 1 ^3B2 -107.0397260011 2 ^3B2 -106.9618963790 3 ^3B2 -106.9588516985 1 ^1A2 -106.9772086583 2 ^1A2 -106.9758483898 3 ^1A2 -106.8958667016 1 ^3A2 -106.9792632934 2 ^3A2 -106.9760471775 3 ^3A2 -106.8965498885 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 6275.632 766.678 Date and time (Linux) : Wed Oct 9 17:27:30 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 44 minutes 37 seconds Total wall time used in DALTON: 12 minutes 47 seconds Date and time (Linux) : Wed Oct 9 17:27:30 2019 Host name : nazare064.cluster