************************************************************************ *************** 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 09:12:35 2019 Host name : nazare024.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-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 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.900 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.45000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.488899 0.000000 1.000000 0.000000 IC 16.488899 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30649.65 MHz ( 1.022362 cm-1) @ Nuclear repulsion energy : 16.896551724138 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(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 -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.671134 -1.199885 -0.536145 Huckel EHT eigenvalues for symmetry : 2 -0.584867 Huckel EHT eigenvalues for symmetry : 3 -0.584867 Huckel EHT eigenvalues for symmetry : 5 -15.672350 -0.862439 -0.335647 Huckel EHT eigenvalues for symmetry : 6 -0.432533 Huckel EHT eigenvalues for symmetry : 7 -0.432533 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:12:35 2019 Host name : nazare024.cluster Title lines from ".mol" input file: N2/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 EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ 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 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 14 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 ) @ 1 -108.536233306 1.54D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.014439 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.646367949 1.94D-01 -1.10D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011905 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.649597213 5.65D-02 -3.23D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012999 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.649921351 1.12D-02 -3.24D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012478 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.649934455 1.98D-03 -1.31D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012547 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.649934912 2.53D-04 -4.57D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012529 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.649934919 2.81D-05 -7.13D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012529 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.649934919 1.82D-06 -8.56D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012529 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.649934919 1.56D-07 -2.56D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.649934919097 1.56D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.78984360 -1.21762291 -0.56545739 0.84442406 0.98835046 1.90101452 2.11843749 3.68641424 2 B3u -0.47508243 0.91649001 1.70981119 3 B2u -0.47508243 0.91649001 1.70981119 4 B1g 1.90101452 5 B1u -15.78913843 -0.89366997 0.27574124 0.85408364 1.30538297 2.08617747 3.03245704 4.05536896 6 B2g 0.00393724 0.99993332 2.50492513 7 B3g 0.00393724 0.99993332 2.50492513 8 Au 2.08617747 E(LUMO) : 0.00393724 au (symmetry 6) - E(HOMO) : -0.47508243 au (symmetry 3) ------------------------------------------ gap : 0.47901967 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.649934919097 @ Nuclear repulsion: 16.896551724138 @ Electronic energy: -125.546486643235 @ Final gradient norm: 0.000000155728 Date and time (Linux) : Wed Oct 9 09:12:35 2019 Host name : nazare024.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 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7070 0.0028 -0.0002 -0.3993 0.1158 0.0000 0.1395 2 N :s 0.0003 0.6736 0.2046 -1.7122 0.4142 0.0000 0.6790 3 N :s 0.0014 -0.0930 0.1065 2.2113 -0.3689 -0.0000 -0.5771 4 N :pz -0.0015 -0.1607 0.6650 -0.2574 -0.9170 -0.0000 -0.5393 5 N :pz 0.0010 0.0332 -0.0413 0.3180 1.1644 0.0000 0.5215 6 N :dxx -0.0005 -0.0038 0.0026 -0.1021 -0.0116 -0.3480 0.1916 7 N :dyy -0.0005 -0.0038 0.0026 -0.1021 -0.0116 0.3480 0.1916 8 N :dzz -0.0005 0.0143 -0.0223 -0.1487 0.1426 0.0000 -0.3457 Orbital 8 1 N :s 0.1903 2 N :s 2.0913 3 N :s -0.2450 4 N :pz 0.0141 5 N :pz -0.0578 6 N :dxx -0.5703 7 N :dyy -0.5703 8 N :dzz -0.4574 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6043 -1.0621 0.0721 2 N :px 0.0484 1.1206 0.0292 3 N :dxz -0.0314 0.0283 0.6519 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6043 -1.0621 0.0721 2 N :py 0.0484 1.1206 0.0292 3 N :dyz -0.0314 0.0283 0.6519 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6960 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0107 0.0011 -0.0996 0.5926 -0.0000 -0.2851 2 N :s -0.0000 0.7487 -0.3685 -0.4784 2.2977 -0.0000 -0.8093 3 N :s -0.0001 -0.0048 -0.5262 0.0760 -4.5181 0.0000 2.6116 4 N :pz -0.0011 0.1897 0.6616 -0.9555 -0.3303 0.0000 -0.2145 5 N :pz 0.0015 -0.0297 0.5774 1.5642 1.7706 -0.0000 -1.2478 6 N :dxx -0.0004 -0.0001 -0.0046 -0.0234 0.1123 -0.3594 -0.3585 7 N :dyy -0.0004 -0.0001 -0.0046 -0.0234 0.1123 0.3594 -0.3585 8 N :dzz -0.0002 -0.0059 0.0121 -0.0903 0.1263 -0.0000 0.5309 Orbital 8 1 N :s 0.1191 2 N :s 1.8756 3 N :s 0.7962 4 N :pz 0.1791 5 N :pz -0.5028 6 N :dxx -0.5760 7 N :dyy -0.5760 8 N :dzz -0.6649 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6635 -1.0447 0.0800 2 N :px 0.1604 1.4382 -0.3061 3 N :dxz 0.0101 0.0227 0.8062 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6635 -1.0447 0.0800 2 N :py 0.1604 1.4382 -0.3061 3 N :dyz 0.0101 0.0227 0.8062 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7188 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:12:35 2019 Host name : nazare024.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 -15.7898 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7891 In total frozen-core per symmetry-class: 1 0 0 0 1 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 : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.1499848449186487 Iter. 1: Coupled cluster CC2 energy : -109.1481224076114813 Iter. 2: Coupled cluster CC2 energy : -109.1746242680120389 Iter. 3: Coupled cluster CC2 energy : -109.1816864162360901 Iter. 4: Coupled cluster CC2 energy : -109.1818966076958475 Iter. 5: Coupled cluster CC2 energy : -109.1819658024169115 Iter. 6: Coupled cluster CC2 energy : -109.1819619045299277 Iter. 7: Coupled cluster CC2 energy : -109.1819627375174235 Iter. 8: Coupled cluster CC2 energy : -109.1819632896021659 Iter. 9: Coupled cluster CC2 energy : -109.1819631598580997 Iter. 10: Coupled cluster CC2 energy : -109.1819631855952935 Iter. 11: Coupled cluster CC2 energy : -109.1819631698266591 Iter. 12: Coupled cluster CC2 energy : -109.1819631685460052 CC2 energy converged to within 0.10D-07 is -109.181963168546 Final 2-norm of the CC vector function: 1.95870012D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6499349191 Total MP2 energy: -109.1499848449 Total CC2 energy: -109.1819631685 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.977 Start vector guessed from diagonal ... selected element no.531 Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6734061685 18.3243139807 2 0.8362637203 22.7558933935 3 0.8708916771 23.6981680319 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.508557000034472 @@ 1 2 -108.345699448260845 @@ 1 3 -108.311071491405897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1667 % Double Excitation Contribution : 13.8333 % ||T1||/||T2|| : 2.4958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.920159 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.107652 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.106410 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.182769 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.106408 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.182738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.185652 Printed all double excitations greater than 0.074386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7502 % Double Excitation Contribution : 61.2498 % ||T1||/||T2|| : 0.7954 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 | 6 | | -0.143098 | | 2 2 | 1 1 | 11 | | 0.411615 | | 3 3 | 1 1 | 13 | | 0.411628 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.338996 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.584158 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.339006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.124499 Printed all double excitations greater than 0.156525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2298 % Double Excitation Contribution : 56.7702 % ||T1||/||T2|| : 0.8726 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 | 11 | | 0.460960 | | 3 3 | 1 1 | 13 | | -0.460962 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.511937 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.511939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.131499 Printed all double excitations greater than 0.150692 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.573 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6153546857 16.7446527779 2 0.8703458213 23.6833145399 3 0.8784189905 23.9029966475 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.566608482850882 @@ 1 2 -108.311617347208738 @@ 1 3 -108.303544178058317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9367 % Double Excitation Contribution (+/-): 1.3333 % / 2.7299 % ||T1||/||T2|| : 4.8591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.968762 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.053430 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.065329 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.083244 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.053430 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.065329 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.083244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195895 Printed all double excitations greater than 0.040315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6694 % Double Excitation Contribution (+/-): 25.3491 % / 0.9816 % ||T1||/||T2|| : 1.6727 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 | 6 | | -0.226146 | | 2 2 | 1 1 | 11 | | -0.572668 | | 3 3 | 1 1 | 13 | | -0.572668 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.493333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.171662 Printed all double excitations greater than 0.102627 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8173 % Double Excitation Contribution (+/-): 0.6067 % / 35.5761 % ||T1||/||T2|| : 1.3281 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 | 11 | | -0.560729 | | 3 3 | 1 1 | 13 | | 0.560729 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.583159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.159771 Printed all double excitations greater than 0.120304 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.446 Start vector guessed from diagonal ... selected element no.449 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4725928945 12.8599068262 2 0.9439877060 25.6872121567 3 1.0243815799 27.8748407496 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.709370274082133 @@ 2 2 -108.237975462573814 @@ 2 3 -108.157581588596301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4779 % Double Excitation Contribution : 18.5221 % ||T1||/||T2|| : 2.0974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.892530 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.111193 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.116903 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.247757 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.203418 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.149428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.180530 Printed all double excitations greater than 0.086075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0064 % Double Excitation Contribution : 25.9936 % ||T1||/||T2|| : 1.6873 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 | 3 | | -0.811486 | | 6 5 | 1 1 | 11 | | 0.274826 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.318897 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.292498 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.117074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.172054 Printed all double excitations greater than 0.101968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5752 % Double Excitation Contribution : 11.4248 % ||T1||/||T2|| : 2.7844 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 | 5 | | -0.932341 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.074107 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | 0.088151 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.080489 | | 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | 0.139786 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | 0.130335 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.155116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.188229 Printed all double excitations greater than 0.067601 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.449 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963430647 10.7850434127 2 0.9140796115 24.8733715083 3 0.9983301118 27.1659442416 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.785620103839463 @@ 2 2 -108.267883557000090 @@ 2 3 -108.183633056708032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0824 % Double Excitation Contribution (+/-): 0.9894 % / 2.9282 % ||T1||/||T2|| : 4.9524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.973703 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.055801 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.054970 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.071683 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.070779 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.091196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6419 % Double Excitation Contribution (+/-): 3.7437 % / 10.6144 % ||T1||/||T2|| : 2.4423 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 | 3 | | -0.880645 | | 6 5 | 1 1 | 11 | | 0.205658 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.238296 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.175851 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.176732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185086 Printed all double excitations greater than 0.075784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0120 % Double Excitation Contribution (+/-): 0.7428 % / 2.2452 % ||T1||/||T2|| : 5.6980 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 | 5 | | -0.973874 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | -0.039018 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068013 | | 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | -0.052710 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | 0.052867 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | -0.057273 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.039175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034572 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.788 Start vector guessed from diagonal ... selected element no.446 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4725927610 12.8599031937 2 0.9439876428 25.6872104387 3 1.0243812871 27.8748327811 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.709370407572592 @@ 3 2 -108.237975525710269 @@ 3 3 -108.157581881432804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4779 % Double Excitation Contribution : 18.5221 % ||T1||/||T2|| : 2.0974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.892530 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.149428 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.116902 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.203417 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.111194 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.247757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.180530 Printed all double excitations greater than 0.086075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0066 % Double Excitation Contribution : 25.9934 % ||T1||/||T2|| : 1.6873 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 | 3 | | -0.811487 | | 7 5 | 1 1 | 11 | | 0.274827 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.117073 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.292498 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.318895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.172054 Printed all double excitations greater than 0.101967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5758 % Double Excitation Contribution : 11.4242 % ||T1||/||T2|| : 2.7845 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 | 6 | | -0.932344 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.080487 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.074096 | | 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.130331 | | 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.139781 | | 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | 0.088157 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.155112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.188229 Printed all double excitations greater than 0.067600 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963431331 10.7850452724 2 0.9140805618 24.8733973651 3 0.9983310865 27.1659707629 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.785620035495199 @@ 3 2 -108.267882606777192 @@ 3 3 -108.183632082066609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0824 % Double Excitation Contribution (+/-): 0.9894 % / 2.9282 % ||T1||/||T2|| : 4.9524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.973703 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.054971 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.091197 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.055801 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.071682 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.070779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6422 % Double Excitation Contribution (+/-): 3.7437 % / 10.6141 % ||T1||/||T2|| : 2.4423 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 | 3 | | 0.880642 | | 7 5 | 1 1 | 11 | | -0.205658 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.176724 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.238299 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.175851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.185086 Printed all double excitations greater than 0.075783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0120 % Double Excitation Contribution (+/-): 0.7430 % / 2.2450 % ||T1||/||T2|| : 5.6980 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 | 6 | | 0.973873 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.068013 | | 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.057274 | | 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.052711 | | 5 6 3 2 | 4 1 1 1 | 11 13 | (-) 542 | 0.039018 | | 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.052867 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.039193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034572 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.669 Start vector guessed from diagonal ... selected element no.672 Start vector guessed from diagonal ... selected element no.600 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8708907262 23.6981421563 2 0.8786064383 23.9080973626 3 0.9580391120 26.0695703642 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.311072442317226 @@ 4 2 -108.303356730222504 @@ 4 3 -108.223924056567242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.3036 % Double Excitation Contribution : 71.6964 % ||T1||/||T2|| : 0.6283 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 | 5 | | 0.372966 | | 3 2 | 1 1 | 3 | | 0.373008 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.385480 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.443025 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.442982 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.385436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.106402 Printed all double excitations greater than 0.169347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6512 % Double Excitation Contribution : 72.3488 % ||T1||/||T2|| : 0.6182 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 | 5 | | 0.368732 | | 3 2 | 1 1 | 3 | | -0.368675 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.417811 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.417806 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.417879 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.417874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.105169 Printed all double excitations greater than 0.170116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.528519 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.464130 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.469400 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.533774 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8775566484 23.8795311245 2 0.8784183786 23.9029799972 3 0.9580383287 26.0695490511 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.304406520185481 @@ 4 2 -108.303544789946386 @@ 4 3 -108.223924839810820 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1980 % Double Excitation Contribution (+/-): 0.5848 % / 39.2172 % ||T1||/||T2|| : 1.2298 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 | 5 | | 0.544044 | | 3 2 | 1 1 | 3 | | -0.544066 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.258751 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.349577 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.349565 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.258741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.155175 Printed all double excitations greater than 0.126178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.8177 % Double Excitation Contribution (+/-): 0.6067 % / 35.5756 % ||T1||/||T2|| : 1.3281 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 | 5 | | 0.560713 | | 3 2 | 1 1 | 3 | | 0.560749 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.268048 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.315129 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.315105 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.268031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.159772 Printed all double excitations greater than 0.120304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0003 % Double Excitation Contribution (+/-): 0.0000 % / 99.9997 % ||T1||/||T2|| : 0.0018 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 | 5 | | 0.000681 | | 2 3 | 2 1 | 6 | | 0.001067 | | 3 2 | 1 1 | 3 | | -0.000675 | | 3 2 | 2 1 | 4 | | -0.001058 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.562005 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.425628 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.428402 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.565208 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000357 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2777103131 7.5568820276 2 0.3772786613 10.2662746059 3 0.5858893128 15.9428591964 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.904252855489574 @@ 5 2 -108.804684507282701 @@ 5 3 -108.596073855699757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4715 % Double Excitation Contribution : 2.5285 % ||T1||/||T2|| : 6.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.695614 | | 7 3 | 1 1 | 16 | | 0.695614 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037196 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.043149 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.043149 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037196 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.045760 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.045760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5740 % Double Excitation Contribution : 3.4260 % ||T1||/||T2|| : 5.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.625214 | | 6 2 | 1 1 | 13 | | -0.529052 | | 7 3 | 1 1 | 16 | | -0.529052 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.058452 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.063665 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.063665 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.037101 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196544 Printed all double excitations greater than 0.037019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5363 % Double Excitation Contribution : 6.4637 % ||T1||/||T2|| : 3.8041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.224076 | | 5 1 | 1 2 | 7 | | 0.811433 | | 6 2 | 1 1 | 13 | | 0.315287 | | 7 3 | 1 1 | 16 | | 0.315287 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.108860 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.112285 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.112285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193428 Printed all double excitations greater than 0.050848 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531209914 4.1666341271 2 0.2030135594 5.5242799651 3 0.4015270309 10.9261063081 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.028842177162787 @@ 5 2 -108.978949609129089 @@ 5 3 -108.780436137661709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1961 % / 0.3543 % ||T1||/||T2|| : 13.4423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697440 | | 7 3 | 1 1 | 16 | | 0.697440 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.016591 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.016144 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.016591 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4213 % Double Excitation Contribution (+/-): 0.1467 % / 0.4321 % ||T1||/||T2|| : 13.1068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.700860 | | 7 3 | 1 1 | 16 | | -0.700860 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017005 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.018090 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.018090 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.017005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6361 % Double Excitation Contribution (+/-): 0.4563 % / 0.9077 % ||T1||/||T2|| : 8.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.980088 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045458 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045458 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037320 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198631 Printed all double excitations greater than 0.023357 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417823742 6.5792330793 2 0.4854870042 13.2107734002 3 0.7412545201 20.1705615437 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.940180794356181 @@ 6 2 -108.696476164348212 @@ 6 3 -108.440708648451164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2867 % Double Excitation Contribution : 5.7133 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.964776 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.088625 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.128994 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.048391 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6517 % Double Excitation Contribution : 2.3483 % ||T1||/||T2|| : 6.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.978118 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.034667 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.041806 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039625 | | 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.035679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1931 % Double Excitation Contribution : 17.8069 % ||T1||/||T2|| : 2.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.876157 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093742 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.293439 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.199814 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.181321 Printed all double excitations greater than 0.084396 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030709154 5.5258407009 2 0.4347314151 11.8296435635 3 0.7178887782 19.5347473643 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.978892253144323 @@ 6 2 -108.747231753479241 @@ 6 3 -108.464074390320349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4528 % Double Excitation Contribution (+/-): 0.4914 % / 1.0558 % ||T1||/||T2|| : 7.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983732 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.032654 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.029848 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041174 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.027632 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052605 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3508 % Double Excitation Contribution (+/-): 0.1472 % / 0.5021 % ||T1||/||T2|| : 12.3706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.980474 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017751 | | 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.017605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8233 % Double Excitation Contribution (+/-): 0.5392 % / 2.6375 % ||T1||/||T2|| : 5.5208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.956794 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.051957 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.049664 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.101174 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.049734 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035647 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417823742 6.5792330793 2 0.4854870042 13.2107734002 3 0.7412545201 20.1705615437 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.940180794356195 @@ 7 2 -108.696476164348212 @@ 7 3 -108.440708648451164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2867 % Double Excitation Contribution : 5.7133 % ||T1||/||T2|| : 4.0624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.964776 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.088625 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107253 | | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.048391 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.128994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194203 Printed all double excitations greater than 0.047805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6517 % Double Excitation Contribution : 2.3483 % ||T1||/||T2|| : 6.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.978118 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.034667 | | 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.035679 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.041806 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1931 % Double Excitation Contribution : 17.8069 % ||T1||/||T2|| : 2.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.876157 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093742 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.199814 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.293439 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.181321 Printed all double excitations greater than 0.084396 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030709154 5.5258407009 2 0.4347314151 11.8296435635 3 0.7178887782 19.5347473643 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.978892253144323 @@ 7 2 -108.747231753479241 @@ 7 3 -108.464074390320349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4528 % Double Excitation Contribution (+/-): 0.4914 % / 1.0558 % ||T1||/||T2|| : 7.9769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983732 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.032654 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.029848 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041274 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052605 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.027632 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3508 % Double Excitation Contribution (+/-): 0.1472 % / 0.5021 % ||T1||/||T2|| : 12.3706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.980474 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.017605 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8233 % Double Excitation Contribution (+/-): 0.5392 % / 2.6375 % ||T1||/||T2|| : 5.5208 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.956794 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.051957 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.049734 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.101174 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.049664 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035647 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2479613665 6.7473720119 2 0.2777102257 7.5568796496 3 1.1236615286 30.5763855760 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.934001802088829 @@ 8 2 -108.904252942879623 @@ 8 3 -108.058301639969542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0269 % Double Excitation Contribution : 1.9731 % ||T1||/||T2|| : 7.0486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697056 | | 7 2 | 1 1 | 3 | | -0.697055 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.036970 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.035521 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.035522 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.036970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198017 Printed all double excitations greater than 0.028093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4715 % Double Excitation Contribution : 2.5285 % ||T1||/||T2|| : 6.2088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.695614 | | 7 2 | 1 1 | 3 | | 0.695613 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.034405 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.039734 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.039734 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.034405 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.045760 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.045760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197455 Printed all double excitations greater than 0.031803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0938 % Double Excitation Contribution : 10.9062 % ||T1||/||T2|| : 2.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.664277 | | 7 2 | 2 1 | 4 | | 0.664252 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.113759 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.132649 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.132645 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.113764 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.070944 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.070945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.188779 Printed all double excitations greater than 0.066049 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.220 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030055004 5.5240606680 2 0.2425715841 6.6007085743 3 1.1171554567 30.3993463534 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.978957668150116 @@ 8 2 -108.939391584409790 @@ 8 3 -108.064807711886033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4209 % Double Excitation Contribution (+/-): 0.1468 % / 0.4323 % ||T1||/||T2|| : 13.1032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700859 | | 7 2 | 1 1 | 3 | | 0.700859 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.016235 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.018875 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.018875 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.016235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2180 % Double Excitation Contribution (+/-): 0.1755 % / 0.6065 % ||T1||/||T2|| : 11.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.701197 | | 7 2 | 1 1 | 3 | | 0.701197 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.021249 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.021249 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.022633 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.022633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1331 % Double Excitation Contribution (+/-): 0.5536 % / 2.3133 % ||T1||/||T2|| : 5.8207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 7 | | 0.692425 | | 7 2 | 2 1 | 4 | | 0.692425 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.051440 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.061121 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.061121 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.051440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197112 Printed all double excitations greater than 0.033864 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.1819631685460052 Iter. 1: Coupled cluster CCSD energy : -108.9786524467866542 Iter. 2: Coupled cluster CCSD energy : -109.0547593072771946 Iter. 3: Coupled cluster CCSD energy : -109.0614428702963039 Iter. 4: Coupled cluster CCSD energy : -109.0697653583181364 Iter. 5: Coupled cluster CCSD energy : -109.0718730534203758 Iter. 6: Coupled cluster CCSD energy : -109.0724154125213232 Iter. 7: Coupled cluster CCSD energy : -109.0725945908230869 Iter. 8: Coupled cluster CCSD energy : -109.0726210557083391 Iter. 9: Coupled cluster CCSD energy : -109.0726130739762425 Iter. 10: Coupled cluster CCSD energy : -109.0726162191709534 Iter. 11: Coupled cluster CCSD energy : -109.0726124161593162 Iter. 12: Coupled cluster CCSD energy : -109.0726128287150942 Iter. 13: Coupled cluster CCSD energy : -109.0726123894250605 Iter. 14: Coupled cluster CCSD energy : -109.0726122249032812 Iter. 15: Coupled cluster CCSD energy : -109.0726120958272958 Iter. 16: Coupled cluster CCSD energy : -109.0726120817555227 Iter. 17: Coupled cluster CCSD energy : -109.0726120799085237 CCSD energy converged to within 0.10D-07 is -109.072612079909 Final 2-norm of the CC vector function: 1.63298732D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6499349191 Total RSTAR energy: -109.1819631685 Total CCSD energy: -109.0726120799 +--------------------------------------------+ ! 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: 1001 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 0.2970258023 8.0824832271 2 0.3639112532 9.9025289299 3 0.4406319301 11.9902047449 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.775586277591643 @@ 1 2 -108.708700826679518 @@ 1 3 -108.631980149815902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5449 % Double Excitation Contribution : 99.4551 % ||T1||/||T2|| : 0.0740 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 | 11 | | -0.046305 | | 3 3 | 1 1 | 13 | | -0.046305 | | 5 5 | 1 1 | 15 | | 0.027538 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.397460 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.397460 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.763770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.014763 Printed all double excitations greater than 0.199454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285321 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570638 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285318 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285318 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570636 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0872 % Double Excitation Contribution : 99.9128 % ||T1||/||T2|| : 0.0295 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 | 11 | | -0.020121 | | 3 3 | 1 1 | 13 | | 0.020121 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.694639 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.694636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.005905 Printed all double excitations greater than 0.199913 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 2 6.27016748D-01 4.66178497D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.27016748D-01-4.66178497D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.57403176 2 0.62701675 3 0.62701675 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00466178 3 -0.00466178 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2957929114 8.0489345589 2 0.4866916604 13.2435537627 3 0.4939739330 13.4417144794 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.776819168499500 @@ 1 2 -108.585920419515119 @@ 1 3 -108.578638146950453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0934 % Double Excitation Contribution (+/-): 0.0448 % / 99.8618 % ||T1||/||T2|| : 0.0306 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 | 11 | | -0.021160 | | 3 3 | 1 1 | 13 | | 0.021160 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.985212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006113 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3990 % Double Excitation Contribution (+/-): 11.6552 % / 84.9458 % ||T1||/||T2|| : 0.1876 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 | 11 | | 0.126513 | | 3 3 | 1 1 | 13 | | -0.126513 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.224686 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.224686 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.872128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.036873 Printed all double excitations greater than 0.196572 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3273 % Double Excitation Contribution (+/-): 76.5556 % / 18.1172 % ||T1||/||T2|| : 0.2372 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 | 11 | | 0.080324 | | 3 3 | 1 1 | 13 | | 0.080324 | | 5 5 | 1 1 | 15 | | 0.195733 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.229951 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.284299 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.229951 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.284299 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.805349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.046162 Printed all double excitations greater than 0.194600 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3803580186 10.3500681811 2 0.4901118101 13.3366207699 3 0.5215602945 14.1923775622 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.692254061321179 @@ 2 2 -108.582500269829524 @@ 2 3 -108.551051785412966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2492 % Double Excitation Contribution : 72.7508 % ||T1||/||T2|| : 0.6120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.514110 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.645341 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.189631 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.104402 Printed all double excitations greater than 0.170588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0389 % Double Excitation Contribution : 80.9611 % ||T1||/||T2|| : 0.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.432426 | +-----------------------------------------------------------------------------+ | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.730701 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.411045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.087267 Printed all double excitations greater than 0.179957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6108 % Double Excitation Contribution : 48.3892 % ||T1||/||T2|| : 1.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.713425 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.224067 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.365690 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.146144 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.200152 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.349641 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.162194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.143681 Printed all double excitations greater than 0.139125 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.3631607977 9.8821079964 2 0.3722433335 10.1292563681 3 0.4342284383 11.8159568705 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.709451282200931 @@ 2 2 -108.700368746385180 @@ 2 3 -108.638383641570286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4135 % Double Excitation Contribution (+/-): 8.7540 % / 89.8325 % ||T1||/||T2|| : 0.1197 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 | 3 | | 0.095425 | | 2 1 | 2 2 | 4 | | -0.024015 | | 6 5 | 1 1 | 11 | | -0.059818 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.620275 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.288480 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.678692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.023778 Printed all double excitations greater than 0.198581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8501 % Double Excitation Contribution (+/-): 3.5551 % / 12.5947 % ||T1||/||T2|| : 2.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.908605 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.245580 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.183527 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.225214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.183139 Printed all double excitations greater than 0.080374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.2215 % Double Excitation Contribution (+/-): 25.5461 % / 26.2324 % ||T1||/||T2|| : 0.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.688952 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.497873 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.383305 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.289267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.138883 Printed all double excitations greater than 0.143915 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3803580186 10.3500681809 2 0.4901118101 13.3366207694 3 0.5215602947 14.1923775685 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.692254061330658 @@ 3 2 -108.582500269848126 @@ 3 3 -108.551051785179425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2492 % Double Excitation Contribution : 72.7508 % ||T1||/||T2|| : 0.6120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.514110 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189631 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.645341 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.104402 Printed all double excitations greater than 0.170588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0389 % Double Excitation Contribution : 80.9611 % ||T1||/||T2|| : 0.4849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.432426 | +-----------------------------------------------------------------------------+ | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.411032 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.730714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.087267 Printed all double excitations greater than 0.179957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6108 % Double Excitation Contribution : 48.3892 % ||T1||/||T2|| : 1.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.713425 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.200151 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.146125 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.365672 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.224063 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.162212 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.349659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.143681 Printed all double excitations greater than 0.139125 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.3631607973 9.8821079862 2 0.3722433339 10.1292563780 3 0.4342284397 11.8159569073 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.709451282576381 @@ 3 2 -108.700368746022534 @@ 3 3 -108.638383640217114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4135 % Double Excitation Contribution (+/-): 8.7540 % / 89.8325 % ||T1||/||T2|| : 0.1197 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 | 3 | | -0.095425 | | 3 1 | 2 2 | 4 | | 0.024015 | | 7 5 | 1 1 | 11 | | 0.059819 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.620284 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.288480 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.678683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.023779 Printed all double excitations greater than 0.198581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8501 % Double Excitation Contribution (+/-): 3.5551 % / 12.5947 % ||T1||/||T2|| : 2.2786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.908605 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.225210 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.245583 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.183527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.183139 Printed all double excitations greater than 0.080374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.2215 % Double Excitation Contribution (+/-): 25.5461 % / 26.2324 % ||T1||/||T2|| : 0.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.688952 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.383282 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.497873 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.289290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.138883 Printed all double excitations greater than 0.143915 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 0.3639110836 9.9025243144 2 0.4406319366 11.9902049216 3 0.4453702735 12.1191416267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.708700996296031 @@ 4 2 -108.631980143325052 @@ 4 3 -108.627241806453569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495505 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495505 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495508 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0440 % Double Excitation Contribution : 99.9560 % ||T1||/||T2|| : 0.0210 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 | 5 | | -0.014303 | | 3 2 | 1 1 | 3 | | -0.014303 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.467295 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.521057 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.521057 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.467295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.004198 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6634 % Double Excitation Contribution : 98.3366 % ||T1||/||T2|| : 0.1301 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 | 5 | | 0.088309 | | 3 2 | 1 1 | 3 | | 0.088308 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.213527 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.488168 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.436488 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.436488 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.025794 Printed all double excitations greater than 0.198330 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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 0.2957929499 8.0489356053 2 0.3559164252 9.6849785935 3 0.4649733299 12.6525679284 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.776819130045268 @@ 4 2 -108.716695654679668 @@ 4 3 -108.607638749969325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0934 % Double Excitation Contribution (+/-): 0.0448 % / 99.8618 % ||T1||/||T2|| : 0.0306 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 | 5 | | 0.021159 | | 3 2 | 1 1 | 3 | | 0.021159 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491446 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493767 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493767 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006113 Printed all double excitations greater than 0.199907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3205 % Double Excitation Contribution (+/-): 0.1057 % / 99.5738 % ||T1||/||T2|| : 0.0567 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 | 5 | | 0.039451 | | 3 2 | 1 1 | 3 | | -0.039451 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.487206 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.496176 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496177 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.487207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.011322 Printed all double excitations greater than 0.199679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8914 % Double Excitation Contribution (+/-): 8.2244 % / 87.8842 % ||T1||/||T2|| : 0.2012 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 | 5 | | -0.134538 | | 3 2 | 1 1 | 3 | | 0.134537 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.336238 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.414553 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.412732 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.412731 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.414557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.039453 Printed all double excitations greater than 0.196070 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154197030 5.8618683060 2 0.3435288496 9.3478955144 3 0.6470797000 17.6079343305 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.857192376863352 @@ 5 2 -108.729083230280580 @@ 5 3 -108.425532379934623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8191 % Double Excitation Contribution : 4.1809 % ||T1||/||T2|| : 4.7873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.688976 | | 7 3 | 1 1 | 16 | | 0.688976 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.078074 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.078074 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.042730 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063169 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.042730 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.063169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9133 % Double Excitation Contribution : 4.0867 % ||T1||/||T2|| : 4.8445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.671114 | | 6 2 | 1 1 | 13 | | -0.495100 | | 7 3 | 1 1 | 16 | | -0.495100 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.065762 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.049179 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045402 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.045402 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.049179 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.051341 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.051341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8905 % Double Excitation Contribution : 9.1095 % ||T1||/||T2|| : 3.1587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.289557 | | 5 1 | 1 2 | 7 | | 0.692134 | | 6 2 | 1 1 | 13 | | 0.379891 | | 7 3 | 1 1 | 16 | | 0.379891 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.111915 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104098 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104098 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062197 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.108140 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062197 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.108140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.190673 Printed all double excitations greater than 0.060364 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0603516630 1.6422522891 2 0.1347014789 3.6654136956 3 0.3612199780 9.8292956053 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.012260416926509 @@ 5 2 -108.937910601023489 @@ 5 3 -108.711392101923408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5102 % Double Excitation Contribution (+/-): 0.1387 % / 0.3511 % ||T1||/||T2|| : 14.2541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.697086 | | 7 3 | 1 1 | 16 | | 0.697086 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.006246 | | 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.003580 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003156 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003156 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.006246 | | 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003580 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007373 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007373 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.008560 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004640 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.008560 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004640 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004478 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004070 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005648 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.005380 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003776 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.006547 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005312 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004183 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003946 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003432 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003776 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.010612 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005312 | | 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003247 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005653 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.006547 | | 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.004994 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004478 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.004070 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005648 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.005380 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010880 | | 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003247 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003525 | | 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.004994 | | 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005932 | | 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005932 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004183 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003946 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003432 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003200 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007484 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003657 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004831 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.002941 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004831 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011256 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006194 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011256 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004239 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003308 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002939 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003310 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005129 | | 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003767 | | 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.007560 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006504 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003084 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.005704 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012093 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013739 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002982 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004390 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012093 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003084 | | 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003144 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007919 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003019 | | 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004275 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003200 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007484 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011256 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004831 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.002941 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003657 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011256 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006194 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004239 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003308 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002939 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004831 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003310 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005129 | | 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003767 | | 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.007560 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005704 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006504 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012093 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003084 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013739 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002982 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012093 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003084 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007919 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004390 | | 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003144 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003019 | | 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004275 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010612 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005653 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003525 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.0737 % / 0.4996 % ||T1||/||T2|| : 13.1684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.700764 | | 7 3 | 1 1 | 16 | | -0.700764 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.021705 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.021705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9076 % Double Excitation Contribution (+/-): 0.1644 % / 0.9280 % ||T1||/||T2|| : 9.5153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.977260 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036880 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020904 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2091659271 5.6916944052 2 0.4208732594 11.4525439662 3 0.6222306966 16.9317585528 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.863446152834655 @@ 6 2 -108.651738820472957 @@ 6 3 -108.450381383294570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4850 % Double Excitation Contribution : 5.5150 % ||T1||/||T2|| : 4.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.966727 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073496 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.133282 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.075440 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1073 % Double Excitation Contribution : 3.8927 % ||T1||/||T2|| : 4.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.967729 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044959 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.071852 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.049781 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.043102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4918 % Double Excitation Contribution : 50.5082 % ||T1||/||T2|| : 0.9899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.677113 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.531018 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.188768 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.367224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.140701 Printed all double excitations greater than 0.142138 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626564646 4.4261075523 2 0.3679329420 10.0119646485 3 0.6289161774 17.1136797400 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.909955615315965 @@ 6 2 -108.704679137898353 @@ 6 3 -108.443695902473493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8729 % Double Excitation Contribution (+/-): 0.1607 % / 0.9664 % ||T1||/||T2|| : 9.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.986560 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021839 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031013 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.027296 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1443 % Double Excitation Contribution (+/-): 0.0929 % / 0.7628 % ||T1||/||T2|| : 10.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.979421 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021109 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027809 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.018913 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018609 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8126 % Double Excitation Contribution (+/-): 2.1892 % / 29.9983 % ||T1||/||T2|| : 1.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.807454 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.269998 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.138290 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.425732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.164697 Printed all double excitations greater than 0.113468 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2091659271 5.6916944052 2 0.4208732594 11.4525439662 3 0.6222306966 16.9317585528 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.863446152834655 @@ 7 2 -108.651738820472957 @@ 7 3 -108.450381383294570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4850 % Double Excitation Contribution : 5.5150 % ||T1||/||T2|| : 4.1391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.966727 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073496 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.075440 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.133282 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1073 % Double Excitation Contribution : 3.8927 % ||T1||/||T2|| : 4.9688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.967729 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.044959 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.071852 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.049781 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.043102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196069 Printed all double excitations greater than 0.039460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4918 % Double Excitation Contribution : 50.5082 % ||T1||/||T2|| : 0.9899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.677113 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.188768 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.531018 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.367224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.140701 Printed all double excitations greater than 0.142138 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1626564646 4.4261075523 2 0.3679329420 10.0119646485 3 0.6289161774 17.1136797400 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.909955615315965 @@ 7 2 -108.704679137898353 @@ 7 3 -108.443695902473493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8729 % Double Excitation Contribution (+/-): 0.1607 % / 0.9664 % ||T1||/||T2|| : 9.3660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.986560 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.021839 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045223 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.027296 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1443 % Double Excitation Contribution (+/-): 0.0929 % / 0.7628 % ||T1||/||T2|| : 10.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.979421 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.021109 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027809 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.018913 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018609 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.021354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199142 Printed all double excitations greater than 0.018501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8126 % Double Excitation Contribution (+/-): 2.1892 % / 29.9983 % ||T1||/||T2|| : 1.4515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.807454 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.138290 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.269998 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.425732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.164697 Printed all double excitations greater than 0.113468 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1932081440 5.2574610395 2 0.2154197271 5.8618689599 3 0.9304394740 25.3185460098 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.879403935886671 @@ 8 2 -108.857192352831007 @@ 8 3 -108.142172605957100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3290 % Double Excitation Contribution : 2.6710 % ||T1||/||T2|| : 6.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694140 | | 7 2 | 1 1 | 3 | | -0.694140 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.038707 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.036138 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.036138 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.038707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197311 Printed all double excitations greater than 0.032686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8189 % Double Excitation Contribution : 4.1811 % ||T1||/||T2|| : 4.7872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.688976 | | 7 2 | 1 1 | 3 | | 0.688976 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.045189 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.045189 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.042757 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.063165 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.042757 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.063165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5409 % Double Excitation Contribution : 99.4591 % ||T1||/||T2|| : 0.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.018808 | | 7 2 | 1 1 | 3 | | 0.018800 | | 8 1 | 1 2 | 2 | | 0.067142 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.650769 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.651107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.014710 Printed all double excitations greater than 0.199458 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1347008122 3.6653955534 2 0.1734056038 4.7186065097 3 0.7251411812 19.7320952894 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.937911267737590 @@ 8 2 -108.899206476090242 @@ 8 3 -108.347470898661484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4266 % Double Excitation Contribution (+/-): 0.0737 % / 0.4997 % ||T1||/||T2|| : 13.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.700764 | | 7 2 | 1 1 | 3 | | 0.700764 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016345 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199426 Printed all double excitations greater than 0.015145 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.0891 % / 0.8908 % ||T1||/||T2|| : 10.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.700149 | | 7 2 | 1 1 | 3 | | 0.700149 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.020487 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020487 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.020911 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.031237 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.020911 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.031237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4752 % Double Excitation Contribution (+/-): 0.4271 % / 98.0977 % ||T1||/||T2|| : 0.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.042284 | | 8 1 | 1 2 | 2 | | -0.112229 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.687798 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.687798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.024292 Printed all double excitations greater than 0.198519 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.0726120799085237 Iter. 1: Coupled cluster CC3 energy : -109.1208931107162954 Iter. 2: Coupled cluster CC3 energy : -109.1063963050073511 Iter. 3: Coupled cluster CC3 energy : -109.1080379614283800 Iter. 4: Coupled cluster CC3 energy : -109.1088913264921416 Iter. 5: Coupled cluster CC3 energy : -109.1092715283556487 Iter. 6: Coupled cluster CC3 energy : -109.1095205496770575 Iter. 7: Coupled cluster CC3 energy : -109.1096199616879971 Iter. 8: Coupled cluster CC3 energy : -109.1096323658106968 Iter. 9: Coupled cluster CC3 energy : -109.1096327253548708 Iter. 10: Coupled cluster CC3 energy : -109.1096324738450249 Iter. 11: Coupled cluster CC3 energy : -109.1096327913032269 Iter. 12: Coupled cluster CC3 energy : -109.1096327492436302 Iter. 13: Coupled cluster CC3 energy : -109.1096328156636730 Iter. 14: Coupled cluster CC3 energy : -109.1096328338653763 Iter. 15: Coupled cluster CC3 energy : -109.1096328468000678 Iter. 16: Coupled cluster CC3 energy : -109.1096328565203919 CC3 energy converged to within 0.10D-07 is -109.109632856520 Final 2-norm of the CC vector function: 2.02223302D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6499349191 Total RSTAR energy: -109.0726120799 Total CC3 energy: -109.1096328565 +--------------------------------------------+ ! 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: 1001 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= 0.440632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2411975509 6.5633192283 2 0.3181927819 8.6584660422 3 0.3774976498 10.2722335876 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.868435305609324 @@ 1 2 -108.791440074579924 @@ 1 3 -108.732135206699709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3999 % Double Excitation Contribution : 99.6001 % ||T1||/||T2|| : 0.0634 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 | 11 | | -0.041420 | | 3 3 | 1 1 | 13 | | -0.041420 | | 5 5 | 1 1 | 15 | | 0.012773 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398551 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398551 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.012648 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285201 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570398 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285201 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285200 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570397 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1838 % Double Excitation Contribution : 99.8162 % ||T1||/||T2|| : 0.0429 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 | 11 | | 0.028343 | | 2 2 | 2 1 | 12 | | -0.008594 | | 3 3 | 1 1 | 13 | | -0.028343 | | 3 3 | 2 1 | 14 | | 0.008594 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.280555 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.280555 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.600011 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.600011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.008575 Printed all double excitations greater than 0.199816 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= 0.377498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242883 6.609171 2 0.319697 8.699391 3 0.379711 10.332450 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= 0.379711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242825 6.607614 2 0.319645 8.697982 3 0.379636 10.330429 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.729996554991899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4048 % Double Excitation Contribution : 99.5952 % ||T1||/||T2|| : 0.0638 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 | 11 | | -0.041636 | | 3 3 | 1 1 | 13 | | -0.041636 | | 5 5 | 1 1 | 15 | | 0.013247 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398606 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398606 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.012725 Printed all double excitations greater than 0.199595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285207 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570401 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285207 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285203 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570392 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1826 % Double Excitation Contribution : 99.8174 % ||T1||/||T2|| : 0.0428 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 | 11 | | 0.028292 | | 3 3 | 1 1 | 13 | | -0.028292 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.277411 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.277412 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.603337 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.603337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.008545 Printed all double excitations greater than 0.199817 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= 0.319645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244381 6.649941 2 0.321020 8.735393 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= 0.321020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244347 6.649011 2 0.320989 8.734550 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.788644036701868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4092 % Double Excitation Contribution : 99.5908 % ||T1||/||T2|| : 0.0641 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 | 11 | | -0.041822 | | 3 3 | 1 1 | 13 | | -0.041822 | | 5 5 | 1 1 | 15 | | 0.013714 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398664 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398664 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.012794 Printed all double excitations greater than 0.199590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285211 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.570404 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285211 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285206 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.570394 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246228 6.700215 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246200 6.699450 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.863432589602098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4144 % Double Excitation Contribution : 99.5856 % ||T1||/||T2|| : 0.0645 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 | 11 | | -0.042038 | | 3 3 | 1 1 | 13 | | -0.042038 | | 5 5 | 1 1 | 15 | | 0.014242 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.398735 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.398735 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.758315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.012875 Printed all double excitations greater than 0.199585 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 0.493974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2423917284 6.5958144502 2 0.4180103487 11.3746402034 3 0.4213198012 11.4646949864 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.867241128141558 @@ 1 2 -108.691622507777183 @@ 1 3 -108.688313055295680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0942 % Double Excitation Contribution (+/-): 0.0448 % / 99.8609 % ||T1||/||T2|| : 0.0307 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 | 11 | | -0.021379 | | 3 3 | 1 1 | 13 | | 0.021379 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006139 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4794 % Double Excitation Contribution (+/-): 12.3962 % / 86.1244 % ||T1||/||T2|| : 0.1225 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 | 11 | | 0.082104 | | 2 2 | 2 1 | 12 | | -0.024986 | | 3 3 | 1 1 | 13 | | -0.082104 | | 3 3 | 2 1 | 14 | | 0.024986 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.235117 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.235117 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.024326 Printed all double excitations greater than 0.198515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1238 % Double Excitation Contribution (+/-): 76.1636 % / 20.7126 % ||T1||/||T2|| : 0.1796 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 | 11 | | 0.035538 | | 3 3 | 1 1 | 13 | | 0.035538 | | 5 5 | 1 1 | 15 | | 0.165745 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.240787 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.300414 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.240787 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.300414 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.795557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.035348 Printed all double excitations greater than 0.196851 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= 0.421320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244351 6.649122 2 0.420580 11.444574 3 0.424096 11.540248 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= 0.424096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244277 6.647124 2 0.420485 11.441973 3 0.423993 11.537443 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= 0.423993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244280 6.647198 2 0.420488 11.442065 3 0.423997 11.537542 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.685635967717488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0942 % Double Excitation Contribution (+/-): 0.0448 % / 99.8610 % ||T1||/||T2|| : 0.0307 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 | 11 | | -0.021380 | | 3 3 | 1 1 | 13 | | 0.021380 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006139 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5343 % Double Excitation Contribution (+/-): 12.3668 % / 86.0989 % ||T1||/||T2|| : 0.1248 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 | 11 | | 0.083707 | | 2 2 | 2 1 | 12 | | -0.025152 | | 3 3 | 1 1 | 13 | | -0.083707 | | 3 3 | 2 1 | 14 | | 0.025152 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.234722 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.234722 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.024773 Printed all double excitations greater than 0.198460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1822 % Double Excitation Contribution (+/-): 76.1429 % / 20.6749 % ||T1||/||T2|| : 0.1813 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 | 11 | | 0.036924 | | 3 3 | 1 1 | 13 | | 0.036924 | | 5 5 | 1 1 | 15 | | 0.166836 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.240595 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.300206 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.240595 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.300206 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.795582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.035678 Printed all double excitations greater than 0.196792 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= 0.420488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244373 6.649719 2 0.420609 11.445348 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= 0.420609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244370 6.649633 2 0.420605 11.445241 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.689027965529306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0943 % Double Excitation Contribution (+/-): 0.0448 % / 99.8609 % ||T1||/||T2|| : 0.0307 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 | 11 | | -0.021383 | | 3 3 | 1 1 | 13 | | 0.021383 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006140 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5362 % Double Excitation Contribution (+/-): 12.3673 % / 86.0965 % ||T1||/||T2|| : 0.1249 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 | 11 | | 0.083762 | | 2 2 | 2 1 | 12 | | -0.025159 | | 3 3 | 1 1 | 13 | | -0.083762 | | 3 3 | 2 1 | 14 | | 0.025159 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.234725 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.234725 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.877378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.024789 Printed all double excitations greater than 0.198458 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248736 6.768445 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248633 6.765651 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248636 6.765717 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.860997326742179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0942 % Double Excitation Contribution (+/-): 0.0447 % / 99.8611 % ||T1||/||T2|| : 0.0307 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 | 11 | | -0.021373 | | 3 3 | 1 1 | 13 | | 0.021373 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006138 Printed all double excitations greater than 0.199906 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.521560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093939948 8.4190388645 2 0.4186476254 11.3919813839 3 0.4898829053 13.3303919540 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.800238861730634 @@ 2 2 -108.690985231100058 @@ 2 3 -108.619749951219760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7513 % Double Excitation Contribution : 88.2487 % ||T1||/||T2|| : 0.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.335054 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.693064 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213193 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.561476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.068560 Printed all double excitations greater than 0.187882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5551 % Double Excitation Contribution : 97.4449 % ||T1||/||T2|| : 0.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.154905 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.399193 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.830226 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.263410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.031969 Printed all double excitations greater than 0.197428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5886 % Double Excitation Contribution : 36.4114 % ||T1||/||T2|| : 1.3215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.791360 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.289398 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.248757 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.238783 | | 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.158109 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.123008 | | 7 5 2 3 | 2 2 1 1 | 4 9 | 772 | 0.130791 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.183666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.159485 Printed all double excitations greater than 0.120684 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= 0.489883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310700 8.454589 2 0.419934 11.426999 3 0.490428 13.345215 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= 0.490428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310676 8.453916 2 0.419913 11.426413 3 0.490426 13.345162 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.619207170863092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9044 % Double Excitation Contribution : 88.0956 % ||T1||/||T2|| : 0.3676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.337281 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.692642 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212870 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.560853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.069006 Printed all double excitations greater than 0.187719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6305 % Double Excitation Contribution : 97.3695 % ||T1||/||T2|| : 0.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.157284 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.397570 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.830066 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.264660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.032437 Printed all double excitations greater than 0.197352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.7905 % Double Excitation Contribution : 36.2095 % ||T1||/||T2|| : 1.3273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.792673 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.288871 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.243732 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.238470 | | 8 7 1 1 | 1 2 2 2 | 2 5 | 734 | -0.157965 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.123185 | | 7 5 2 3 | 2 2 1 1 | 4 9 | 772 | 0.131113 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.184242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.159738 Printed all double excitations greater than 0.120349 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= 0.419913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313445 8.529261 2 0.422651 11.500919 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= 0.422651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313342 8.526462 2 0.422549 11.498130 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= 0.422549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313346 8.526573 2 0.422552 11.498234 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.687080522034179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2289 % Double Excitation Contribution : 87.7711 % ||T1||/||T2|| : 0.3733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.341956 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.691754 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212250 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.559464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.069940 Printed all double excitations greater than 0.187372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7967 % Double Excitation Contribution : 97.2033 % ||T1||/||T2|| : 0.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.162412 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.394119 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.829669 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.267341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.033446 Printed all double excitations greater than 0.197184 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317297 8.634104 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317162 8.630421 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317167 8.630552 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.792465885287655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7032 % Double Excitation Contribution : 87.2968 % ||T1||/||T2|| : 0.3815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.348673 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.690487 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.211395 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.557353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.071283 Printed all double excitations greater than 0.186866 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.434228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858669515 7.7788354503 2 0.3190187409 8.6809415281 3 0.3894488343 10.5974418589 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.823765905016984 @@ 2 2 -108.790614115646321 @@ 2 3 -108.720184022268995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2590 % Double Excitation Contribution (+/-): 8.3140 % / 89.4270 % ||T1||/||T2|| : 0.1520 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 | 3 | | 0.085293 | | 6 5 | 1 1 | 11 | | -0.118724 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624463 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280452 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.030060 Printed all double excitations greater than 0.197728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0245 % Double Excitation Contribution (+/-): 22.3146 % / 40.6609 % ||T1||/||T2|| : 0.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.603946 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.191347 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.466447 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.509777 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.302776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.121696 Printed all double excitations greater than 0.158714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3634 % Double Excitation Contribution (+/-): 4.1072 % / 53.5294 % ||T1||/||T2|| : 0.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.644780 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.358687 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.196618 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.166541 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.590860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.130174 Printed all double excitations greater than 0.151838 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= 0.389449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287649 7.827333 2 0.320923 8.732762 3 0.347614 9.459060 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= 0.347614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289251 7.870930 2 0.322621 8.778966 3 0.349213 9.502574 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= 0.349213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289190 7.869266 2 0.322579 8.777815 3 0.349153 9.500939 Converged root to diff. 0.000060 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.760479755855428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1507 % Double Excitation Contribution (+/-): 8.2984 % / 89.5509 % ||T1||/||T2|| : 0.1483 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 | 3 | | 0.085883 | | 6 5 | 1 1 | 11 | | -0.113626 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624749 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280233 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029330 Printed all double excitations greater than 0.197838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9294 % Double Excitation Contribution (+/-): 21.5145 % / 39.5561 % ||T1||/||T2|| : 0.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.619298 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192872 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.457944 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.502969 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.295203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.124787 Printed all double excitations greater than 0.156295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1138 % Double Excitation Contribution (+/-): 0.1043 % / 99.7819 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.023851 | | 4 3 | 1 1 | 10 | | -0.023851 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.494163 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.494163 | | 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494162 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.494162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006746 Printed all double excitations greater than 0.199886 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= 0.322579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290183 7.896292 2 0.323599 8.805571 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= 0.323599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290145 7.895253 2 0.323573 8.804862 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.786060136251749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1190 % Double Excitation Contribution (+/-): 8.2996 % / 89.5814 % ||T1||/||T2|| : 0.1471 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 | 3 | | 0.086049 | | 6 5 | 1 1 | 11 | | -0.112095 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624889 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280267 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029114 Printed all double excitations greater than 0.197870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4726 % Double Excitation Contribution (+/-): 21.2872 % / 39.2403 % ||T1||/||T2|| : 0.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.623604 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.193328 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.455498 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.500976 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.293037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.125654 Printed all double excitations greater than 0.155599 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291361 7.928334 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291317 7.927131 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.818316156860575 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0858 % Double Excitation Contribution (+/-): 8.3005 % / 89.6137 % ||T1||/||T2|| : 0.1460 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 | 3 | | 0.086255 | | 6 5 | 1 1 | 11 | | -0.110440 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.624996 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.280302 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.673988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.028885 Printed all double excitations greater than 0.197903 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.521560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3093941509 8.4190431130 2 0.3724742847 10.1355408682 3 0.4186475195 11.3919785025 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.800238705599270 @@ 3 2 -108.737158571861229 @@ 3 3 -108.690985336989016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7514 % Double Excitation Contribution : 88.2486 % ||T1||/||T2|| : 0.3649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.335055 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213193 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.693065 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.561476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.068561 Printed all double excitations greater than 0.187881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.009119 | | 4 2 | 1 1 | 5 | | -0.009120 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493644 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493638 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493642 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002579 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5553 % Double Excitation Contribution : 97.4447 % ||T1||/||T2|| : 0.1619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.154912 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.399194 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.263406 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.830226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.031971 Printed all double excitations greater than 0.197428 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= 0.418648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313493 8.530575 2 0.376514 10.245454 3 0.422699 11.502217 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= 0.422699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313341 8.526438 2 0.376361 10.241307 3 0.422547 11.498089 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= 0.422547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313347 8.526603 2 0.376367 10.241463 3 0.422553 11.498242 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.687080229534430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2311 % Double Excitation Contribution : 87.7689 % ||T1||/||T2|| : 0.3733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.341988 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212254 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691743 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.559452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.069946 Printed all double excitations greater than 0.187370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.009138 | | 4 2 | 1 1 | 5 | | -0.009138 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493511 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493511 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493511 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.002585 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7997 % Double Excitation Contribution : 97.2003 % ||T1||/||T2|| : 0.1697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.162507 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.394127 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.267359 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.829641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.033465 Printed all double excitations greater than 0.197180 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= 0.376367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315059 8.573202 2 0.378072 10.287869 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= 0.378072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314995 8.571445 2 0.378010 10.286181 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.731622639678775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4338 % Double Excitation Contribution : 87.5662 % ||T1||/||T2|| : 0.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.344872 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211878 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691142 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.558626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.070523 Printed all double excitations greater than 0.187154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.009150 | | 4 2 | 1 1 | 5 | | -0.009150 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493457 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493457 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493457 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002588 Printed all double excitations greater than 0.199983 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317233 8.632341 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317160 8.630350 Converged root to diff. 0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.792473303985233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6978 % Double Excitation Contribution : 87.3022 % ||T1||/||T2|| : 0.3814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.348598 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.211413 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.690436 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.557440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.071268 Printed all double excitations greater than 0.186871 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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= 0.434228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2858669503 7.7788354166 2 0.3190187397 8.6809414965 3 0.3894487217 10.5974387950 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.823765906254366 @@ 3 2 -108.790614116808158 @@ 3 3 -108.720184134867026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2590 % Double Excitation Contribution (+/-): 8.3140 % / 89.4270 % ||T1||/||T2|| : 0.1520 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 | 3 | | -0.085293 | | 7 5 | 1 1 | 11 | | 0.118724 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624466 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280452 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.030060 Printed all double excitations greater than 0.197728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.0245 % Double Excitation Contribution (+/-): 22.3146 % / 40.6609 % ||T1||/||T2|| : 0.7668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.603946 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.509769 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.191355 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.466447 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.302784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.121696 Printed all double excitations greater than 0.158714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.3634 % Double Excitation Contribution (+/-): 4.1073 % / 53.5293 % ||T1||/||T2|| : 0.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.644780 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.166155 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.358298 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.196618 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.591247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.130174 Printed all double excitations greater than 0.151838 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= 0.389449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287650 7.827343 2 0.320923 8.732750 3 0.347614 9.459059 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= 0.347614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289251 7.870929 2 0.322621 8.778965 3 0.349213 9.502576 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= 0.349213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289190 7.869265 2 0.322579 8.777814 3 0.349153 9.500940 Converged root to diff. 0.000060 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.760479712523988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1507 % Double Excitation Contribution (+/-): 8.2984 % / 89.5509 % ||T1||/||T2|| : 0.1483 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 | 3 | | -0.085883 | | 7 5 | 1 1 | 11 | | 0.113627 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624748 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280232 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029331 Printed all double excitations greater than 0.197838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.9295 % Double Excitation Contribution (+/-): 21.5144 % / 39.5561 % ||T1||/||T2|| : 0.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.619299 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.502969 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192872 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.457942 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.295202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.124787 Printed all double excitations greater than 0.156295 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1138 % Double Excitation Contribution (+/-): 0.1043 % / 99.7819 % ||T1||/||T2|| : 0.0338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.023853 | | 4 2 | 1 1 | 5 | | -0.023852 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.494163 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.494160 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.494163 | | 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.494162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006746 Printed all double excitations greater than 0.199886 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= 0.322579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290183 7.896292 2 0.323599 8.805571 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= 0.323599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290145 7.895253 2 0.323573 8.804862 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.786060130078013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1190 % Double Excitation Contribution (+/-): 8.2996 % / 89.5814 % ||T1||/||T2|| : 0.1471 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 | 3 | | -0.086049 | | 7 5 | 1 1 | 11 | | 0.112095 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624889 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280267 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029114 Printed all double excitations greater than 0.197870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4725 % Double Excitation Contribution (+/-): 21.2872 % / 39.2402 % ||T1||/||T2|| : 0.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.623604 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.500976 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.193327 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.455498 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.293037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.125654 Printed all double excitations greater than 0.155599 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291361 7.928334 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291317 7.927131 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.818316156847061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0858 % Double Excitation Contribution (+/-): 8.3005 % / 89.6137 % ||T1||/||T2|| : 0.1460 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 | 3 | | -0.086255 | | 7 5 | 1 1 | 11 | | 0.110440 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.624996 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.280302 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.673988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.028885 Printed all double excitations greater than 0.197903 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 0.445370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3180774991 8.6553290366 2 0.3773261957 10.2675680834 3 0.3923731311 10.6770160247 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.791555357420279 @@ 4 2 -108.732306660831682 @@ 4 3 -108.717259725394371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495357 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495359 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495359 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0944 % Double Excitation Contribution : 99.9056 % ||T1||/||T2|| : 0.0307 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 | 5 | | 0.020310 | | 2 3 | 2 1 | 6 | | -0.006161 | | 3 2 | 1 1 | 3 | | 0.020310 | | 3 2 | 2 1 | 4 | | -0.006161 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.249460 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.630791 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.228510 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.228509 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.630792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.006145 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8088 % Double Excitation Contribution : 99.1912 % ||T1||/||T2|| : 0.0903 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 | 5 | | 0.061063 | | 3 2 | 1 1 | 3 | | 0.061063 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.270798 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.636988 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.636989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9446 Printed all single excitations greater than 0.017987 Printed all double excitations greater than 0.199190 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= 0.392373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319347 8.689872 2 0.379200 10.318567 3 0.393775 10.715166 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= 0.393775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319314 8.688970 2 0.379152 10.317257 3 0.393739 10.714181 Converged root to diff. 0.000036 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.715893949347318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495358 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495360 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495360 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0939 % Double Excitation Contribution : 99.9061 % ||T1||/||T2|| : 0.0307 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 | 5 | | 0.020288 | | 3 2 | 1 1 | 3 | | 0.020288 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.242678 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.630855 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.232301 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.232301 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.630855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.006130 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8276 % Double Excitation Contribution : 99.1724 % ||T1||/||T2|| : 0.0914 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 | 5 | | 0.061793 | | 3 2 | 1 1 | 3 | | 0.061793 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.269403 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.635894 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.635895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.018195 Printed all double excitations greater than 0.199171 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= 0.379152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319657 8.698301 2 0.379654 10.330910 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= 0.379654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319645 8.697981 2 0.379637 10.330447 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.729995920649785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495359 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495361 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495361 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0944 % Double Excitation Contribution : 99.9056 % ||T1||/||T2|| : 0.0307 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 | 5 | | 0.020350 | | 3 2 | 1 1 | 3 | | 0.020350 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.241200 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.631049 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.232573 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.232573 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.631049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.006146 Printed all double excitations greater than 0.199906 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321018 8.735355 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320987 8.734513 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.788645411836725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495361 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495363 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495363 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 0.464973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2431858421 6.6174233839 2 0.2950765189 8.0294405261 3 0.4025074684 10.9527853699 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.866447014415641 @@ 4 2 -108.814556337659795 @@ 4 3 -108.707125388124581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0943 % Double Excitation Contribution (+/-): 0.0448 % / 99.8609 % ||T1||/||T2|| : 0.0307 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 | 5 | | 0.021386 | | 3 2 | 1 1 | 3 | | 0.021386 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.495159 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489326 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489326 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.495159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006141 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2587 % Double Excitation Contribution (+/-): 0.1503 % / 99.5909 % ||T1||/||T2|| : 0.0509 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 | 5 | | 0.035519 | | 3 2 | 1 1 | 3 | | -0.035519 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507737 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.468918 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.468917 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.010173 Printed all double excitations greater than 0.199741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2768 % Double Excitation Contribution (+/-): 6.3015 % / 92.4217 % ||T1||/||T2|| : 0.1137 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 | 5 | | -0.075958 | | 2 3 | 2 1 | 6 | | 0.024785 | | 3 2 | 1 1 | 3 | | 0.075958 | | 3 2 | 2 1 | 4 | | -0.024785 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.623333 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.288376 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.385099 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.385099 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.288376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.022599 Printed all double excitations greater than 0.198719 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= 0.402507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244842 6.662487 2 0.297119 8.085020 3 0.404814 11.015558 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= 0.404814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244782 6.660849 2 0.297046 8.083028 3 0.404735 11.013392 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.704898122215425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0942 % Double Excitation Contribution (+/-): 0.0448 % / 99.8611 % ||T1||/||T2|| : 0.0307 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 | 5 | | 0.021371 | | 3 2 | 1 1 | 3 | | 0.021371 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.495105 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489391 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489391 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.495105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006137 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2602 % Double Excitation Contribution (+/-): 0.1477 % / 99.5921 % ||T1||/||T2|| : 0.0511 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 | 5 | | 0.035612 | | 3 2 | 1 1 | 3 | | -0.035612 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.507090 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.469955 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.469955 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.507090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.010201 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3410 % Double Excitation Contribution (+/-): 6.4341 % / 92.2249 % ||T1||/||T2|| : 0.1166 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 | 5 | | -0.077914 | | 2 3 | 2 1 | 6 | | 0.025187 | | 3 2 | 1 1 | 3 | | 0.077914 | | 3 2 | 2 1 | 4 | | -0.025187 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.612635 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.294625 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.387225 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.387225 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.294625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.023160 Printed all double excitations greater than 0.198654 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= 0.297046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247484 6.734370 2 0.300337 8.172597 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= 0.300337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247404 6.732192 2 0.300241 8.169981 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.809391579468269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0941 % Double Excitation Contribution (+/-): 0.0447 % / 99.8611 % ||T1||/||T2|| : 0.0307 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 | 5 | | 0.021367 | | 3 2 | 1 1 | 3 | | 0.021367 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494986 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489524 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489524 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006136 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2632 % Double Excitation Contribution (+/-): 0.1436 % / 99.5932 % ||T1||/||T2|| : 0.0514 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 | 5 | | 0.035813 | | 3 2 | 1 1 | 3 | | -0.035813 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.505992 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.471629 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.471629 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.505992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.010260 Printed all double excitations greater than 0.199737 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248665 6.766517 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248635 6.765709 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.860997605842940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0942 % Double Excitation Contribution (+/-): 0.0447 % / 99.8611 % ||T1||/||T2|| : 0.0307 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 | 5 | | 0.021379 | | 3 2 | 1 1 | 3 | | 0.021379 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.494876 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489641 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489641 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.494876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006140 Printed all double excitations greater than 0.199906 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.647080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1695865346 4.6146843504 2 0.2238778201 6.0920253779 3 0.5337854837 14.5250418829 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.940046321897853 @@ 5 2 -108.885755036454583 @@ 5 3 -108.575847372812888 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5454 % Double Excitation Contribution : 3.4546 % ||T1||/||T2|| : 5.2865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693312 | | 7 3 | 1 1 | 16 | | 0.693312 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040210 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040210 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.049166 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.072495 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.049166 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.072495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0094 % Double Excitation Contribution : 2.9906 % ||T1||/||T2|| : 5.6954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.377351 | | 6 2 | 1 1 | 13 | | -0.635414 | | 7 3 | 1 1 | 16 | | -0.635414 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.038438 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042037 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042037 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063691 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2398 % Double Excitation Contribution : 8.7602 % ||T1||/||T2|| : 3.2273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.869356 | | 6 2 | 1 1 | 13 | | 0.223740 | | 7 3 | 1 1 | 16 | | 0.223740 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.126871 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.095423 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.095423 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.097811 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.097811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191039 Printed all double excitations greater than 0.059195 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.533785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176019 4.789734 2 0.243401 6.623290 3 0.542406 14.759611 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175575 4.777630 2 0.242115 6.588272 3 0.541796 14.743015 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175605 4.778459 2 0.242200 6.590589 3 0.541836 14.744101 Converged root to diff. -0.000040 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.567797088210057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5017 % Double Excitation Contribution : 3.4983 % ||T1||/||T2|| : 5.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.693073 | | 7 3 | 1 1 | 16 | | 0.693073 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040268 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.040150 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.040150 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040268 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048899 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.072138 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048899 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.072138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196471 Printed all double excitations greater than 0.037408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9148 % Double Excitation Contribution : 3.0852 % ||T1||/||T2|| : 5.6047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.412038 | | 6 2 | 1 1 | 13 | | -0.624259 | | 7 3 | 1 1 | 16 | | -0.624259 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.041900 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.043178 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.043178 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063494 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1613 % Double Excitation Contribution : 8.8387 % ||T1||/||T2|| : 3.2115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.857158 | | 6 2 | 1 1 | 13 | | 0.240996 | | 7 3 | 1 1 | 16 | | 0.240996 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.126527 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.096404 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.096404 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.099430 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.099430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190957 Printed all double excitations greater than 0.059460 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.242200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188032 5.116613 2 0.274732 7.475847 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186927 5.086534 2 0.272112 7.404533 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187017 5.089004 2 0.272331 7.410501 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.272331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187010 5.088806 2 0.272315 7.410063 Converged root to diff. 0.000016 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.837318043985974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4192 % Double Excitation Contribution : 3.5808 % ||T1||/||T2|| : 5.1891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.692607 | | 7 3 | 1 1 | 16 | | 0.692607 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040317 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045895 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.045895 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040317 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048251 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.071284 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048251 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.071284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7087 % Double Excitation Contribution : 3.2913 % ||T1||/||T2|| : 5.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.475448 | | 6 2 | 1 1 | 13 | | -0.600688 | | 7 3 | 1 1 | 16 | | -0.600688 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.048235 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.045264 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.045264 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.062487 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.062487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196681 Printed all double excitations greater than 0.036284 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189803 5.164792 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189719 5.162522 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.919913666180904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3996 % Double Excitation Contribution : 3.6004 % ||T1||/||T2|| : 5.1744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | -0.692492 | | 7 3 | 1 1 | 16 | | 0.692492 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040319 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.047255 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.047255 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040319 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.048055 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.071043 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.048055 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.071043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037950 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.361220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0632338061 1.7206793940 2 0.1199381833 3.2636839882 3 0.3526511392 9.5961256395 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.046399050377332 @@ 5 2 -108.989694673182811 @@ 5 3 -108.756981717368291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4785 % Double Excitation Contribution (+/-): 0.1260 % / 0.3955 % ||T1||/||T2|| : 13.8115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698637 | | 7 3 | 1 1 | 16 | | 0.698637 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016055 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014443 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4735 % Double Excitation Contribution (+/-): 0.0806 % / 0.4459 % ||T1||/||T2|| : 13.7456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.702148 | | 7 3 | 1 1 | 16 | | -0.702148 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014972 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014972 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015919 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7679 % Double Excitation Contribution (+/-): 0.1651 % / 1.0669 % ||T1||/||T2|| : 8.9534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978024 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039105 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039105 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.025061 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.022225 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.025061 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.022225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022200 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063300 1.722486 2 0.120163 3.269801 3 0.352744 9.598661 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.756888530582046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4787 % Double Excitation Contribution (+/-): 0.1259 % / 0.3955 % ||T1||/||T2|| : 13.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698630 | | 7 3 | 1 1 | 16 | | 0.698630 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016059 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.0806 % / 0.4461 % ||T1||/||T2|| : 13.7435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.702143 | | 7 3 | 1 1 | 16 | | -0.702143 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014968 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014968 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015909 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014514 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7682 % Double Excitation Contribution (+/-): 0.1651 % / 1.0667 % ||T1||/||T2|| : 8.9544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.978019 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039107 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039107 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.025060 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.022208 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.025060 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.022208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022197 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064779 1.762735 2 0.125386 3.411939 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064753 1.762007 2 0.125288 3.409250 Converged root to diff. 0.000099 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.984345215994622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4819 % Double Excitation Contribution (+/-): 0.1252 % / 0.3929 % ||T1||/||T2|| : 13.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698447 | | 7 3 | 1 1 | 16 | | 0.698447 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015872 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.014396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4700 % Double Excitation Contribution (+/-): 0.0793 % / 0.4508 % ||T1||/||T2|| : 13.6990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.702031 | | 7 3 | 1 1 | 16 | | -0.702031 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014921 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014921 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015830 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.015830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014561 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.064753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065082 1.770962 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065080 1.770919 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.044552792390618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4825 % Double Excitation Contribution (+/-): 0.1250 % / 0.3925 % ||T1||/||T2|| : 13.8649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 13 | | 0.698408 | | 7 3 | 1 1 | 16 | | 0.698408 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015837 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014388 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.622231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1873308294 5.0975311727 2 0.3914724883 10.6525082866 3 0.5552406108 15.1088655896 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.922302027138429 @@ 6 2 -108.718160368225952 @@ 6 3 -108.554392245716485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4906 % Double Excitation Contribution : 5.5094 % ||T1||/||T2|| : 4.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.968564 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082259 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129952 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073093 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6436 % Double Excitation Contribution : 4.3564 % ||T1||/||T2|| : 4.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.967792 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051563 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.098624 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.048287 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1525 % Double Excitation Contribution : 65.8475 % ||T1||/||T2|| : 0.7202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.124879 | | 6 1 | 1 1 | 1 | | 0.553404 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613210 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.235440 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.421854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.116880 Printed all double excitations greater than 0.162293 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189365 5.152879 2 0.393767 10.714938 3 0.558599 15.200246 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189270 5.150310 2 0.393658 10.711976 3 0.558439 15.195903 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189275 5.150430 2 0.393663 10.712113 3 0.558448 15.196136 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.551185122890772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4469 % Double Excitation Contribution : 5.5531 % ||T1||/||T2|| : 4.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.968298 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082091 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.131049 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.073839 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194368 Printed all double excitations greater than 0.047130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6707 % Double Excitation Contribution : 4.3293 % ||T1||/||T2|| : 4.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.967825 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051360 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.097526 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.047865 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7149 % Double Excitation Contribution : 65.2851 % ||T1||/||T2|| : 0.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | -0.123352 | | 6 1 | 1 1 | 1 | | 0.558139 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609968 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.232593 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.421371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.117839 Printed all double excitations greater than 0.161598 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193416 5.263114 2 0.398440 10.842097 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193312 5.260293 2 0.398318 10.838787 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193315 5.260364 2 0.398321 10.838870 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.711311700265554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3692 % Double Excitation Contribution : 5.6308 % ||T1||/||T2|| : 4.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.967810 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081683 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.133074 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.075137 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.060151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194288 Printed all double excitations greater than 0.047459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7259 % Double Excitation Contribution : 4.2741 % ||T1||/||T2|| : 4.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.967888 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.050896 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.095248 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.046956 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041348 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197290 5.368535 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197223 5.366724 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.912409359006375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3161 % Double Excitation Contribution : 5.6839 % ||T1||/||T2|| : 4.0735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.967442 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081174 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.134600 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.076073 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.060545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194233 Printed all double excitations greater than 0.047682 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.628916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442361175 3.9248644091 2 0.3453741017 9.3981073781 3 0.5440766114 14.8050777112 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.965396739061802 @@ 6 2 -108.764258754798888 @@ 6 3 -108.565556245167087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.1919 % / 0.9474 % ||T1||/||T2|| : 9.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988810 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027436 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022665 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.022764 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023881 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045600 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0685 % Double Excitation Contribution (+/-): 0.0893 % / 0.8422 % ||T1||/||T2|| : 10.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.982471 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025142 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.035360 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022770 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022729 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3366 % Double Excitation Contribution (+/-): 11.9374 % / 72.7259 % ||T1||/||T2|| : 0.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.100660 | | 6 1 | 1 1 | 1 | | 0.368739 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.584955 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.325400 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.577729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.078324 Printed all double excitations greater than 0.184025 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146625 3.989881 2 0.347811 9.464427 3 0.548926 14.937033 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146503 3.986541 2 0.347686 9.461019 3 0.548666 14.929973 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146509 3.986722 2 0.347693 9.461201 3 0.548680 14.930353 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.560952450880890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.1906 % / 0.9543 % ||T1||/||T2|| : 9.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988696 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027199 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023554 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024115 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.045967 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0743 % Double Excitation Contribution (+/-): 0.0893 % / 0.8364 % ||T1||/||T2|| : 10.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.982378 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024971 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034959 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022601 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022498 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6618 % Double Excitation Contribution (+/-): 11.5162 % / 71.8220 % ||T1||/||T2|| : 0.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | -0.100795 | | 6 1 | 1 1 | 1 | | 0.386742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.576339 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.319669 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.580048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.081638 Printed all double excitations greater than 0.182579 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150990 4.108636 2 0.352413 9.589637 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150902 4.106263 2 0.352321 9.587130 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.757312299431675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8470 % Double Excitation Contribution (+/-): 0.1874 % / 0.9656 % ||T1||/||T2|| : 9.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988481 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026694 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022543 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.024970 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024508 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046583 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0866 % Double Excitation Contribution (+/-): 0.0892 % / 0.8241 % ||T1||/||T2|| : 10.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.982180 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024624 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.034116 | | 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022269 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.022041 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019114 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154294 4.198542 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154246 4.197236 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.955387272361236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8447 % Double Excitation Contribution (+/-): 0.1848 % / 0.9706 % ||T1||/||T2|| : 9.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.988326 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026321 | | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022461 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025855 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024748 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046862 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.622231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1873308294 5.0975311727 2 0.3914724883 10.6525082866 3 0.5552406108 15.1088655896 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.922302027138429 @@ 7 2 -108.718160368225966 @@ 7 3 -108.554392245716485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4906 % Double Excitation Contribution : 5.5094 % ||T1||/||T2|| : 4.1414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.968564 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082259 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073093 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129952 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6436 % Double Excitation Contribution : 4.3564 % ||T1||/||T2|| : 4.6856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.967792 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051563 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.098624 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.048287 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041744 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1525 % Double Excitation Contribution : 65.8475 % ||T1||/||T2|| : 0.7202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.124879 | | 7 1 | 1 1 | 1 | | 0.553404 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.235440 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613210 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.421854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.116880 Printed all double excitations greater than 0.162293 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189365 5.152879 2 0.393767 10.714938 3 0.558599 15.200246 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189270 5.150310 2 0.393658 10.711976 3 0.558439 15.195903 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189275 5.150430 2 0.393663 10.712113 3 0.558448 15.196136 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.551185122890786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4469 % Double Excitation Contribution : 5.5531 % ||T1||/||T2|| : 4.1241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.968298 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.082091 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.073839 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.131049 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194368 Printed all double excitations greater than 0.047130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6707 % Double Excitation Contribution : 4.3293 % ||T1||/||T2|| : 4.7009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.967825 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.051360 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.097526 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.047865 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7149 % Double Excitation Contribution : 65.2851 % ||T1||/||T2|| : 0.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | -0.123352 | | 7 1 | 1 1 | 1 | | 0.558139 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.232593 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609968 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.421371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.117839 Printed all double excitations greater than 0.161598 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.393663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193416 5.263114 2 0.398440 10.842097 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193312 5.260293 2 0.398318 10.838787 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.398318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193315 5.260364 2 0.398321 10.838870 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.711311700265554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3692 % Double Excitation Contribution : 5.6308 % ||T1||/||T2|| : 4.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.967810 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081683 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.075137 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.133074 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.060151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194288 Printed all double excitations greater than 0.047459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7259 % Double Excitation Contribution : 4.2741 % ||T1||/||T2|| : 4.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.967888 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.050896 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.095248 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.046956 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.047504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195679 Printed all double excitations greater than 0.041348 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197290 5.368535 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197223 5.366724 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.912409359006375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3161 % Double Excitation Contribution : 5.6839 % ||T1||/||T2|| : 4.0735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.967442 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.081174 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.076073 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.134600 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.060545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194233 Printed all double excitations greater than 0.047682 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.628916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442361175 3.9248644091 2 0.3453741017 9.3981073781 3 0.5440766114 14.8050777112 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.965396739061802 @@ 7 2 -108.764258754798888 @@ 7 3 -108.565556245167087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8607 % Double Excitation Contribution (+/-): 0.1919 % / 0.9474 % ||T1||/||T2|| : 9.3152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988810 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027436 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022665 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045600 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023881 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.022764 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0685 % Double Excitation Contribution (+/-): 0.0893 % / 0.8422 % ||T1||/||T2|| : 10.3127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.982471 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.025142 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.035360 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022770 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022729 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199066 Printed all double excitations greater than 0.019303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.3366 % Double Excitation Contribution (+/-): 11.9374 % / 72.7259 % ||T1||/||T2|| : 0.4256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.100660 | | 7 1 | 1 1 | 1 | | 0.368739 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.325400 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.584955 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.577729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.078324 Printed all double excitations greater than 0.184025 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146625 3.989881 2 0.347811 9.464427 3 0.548926 14.937033 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146503 3.986541 2 0.347686 9.461019 3 0.548666 14.929973 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.548666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146509 3.986722 2 0.347693 9.461201 3 0.548680 14.930353 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.560952450880890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.1906 % / 0.9543 % ||T1||/||T2|| : 9.2923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988696 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027199 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022635 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.045967 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024115 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023554 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0743 % Double Excitation Contribution (+/-): 0.0893 % / 0.8364 % ||T1||/||T2|| : 10.3452 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.982378 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024971 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034959 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022601 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022498 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.6618 % Double Excitation Contribution (+/-): 11.5162 % / 71.8220 % ||T1||/||T2|| : 0.4471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | -0.100795 | | 7 1 | 1 1 | 1 | | 0.386742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.319669 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.576339 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.580048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.081638 Printed all double excitations greater than 0.182579 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150990 4.108636 2 0.352413 9.589637 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150902 4.106263 2 0.352321 9.587130 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.757312299431675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8470 % Double Excitation Contribution (+/-): 0.1874 % / 0.9656 % ||T1||/||T2|| : 9.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988481 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026694 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022543 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046583 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024508 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.024970 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0866 % Double Excitation Contribution (+/-): 0.0892 % / 0.8241 % ||T1||/||T2|| : 10.4157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.982180 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024624 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.034116 | | 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022269 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.022041 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.024082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019114 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154294 4.198542 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154246 4.197236 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.955387272361250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8447 % Double Excitation Contribution (+/-): 0.1848 % / 0.9706 % ||T1||/||T2|| : 9.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.988326 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026321 | | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022461 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046862 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024748 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025855 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021497 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.930439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214907091 3.3059303626 2 0.1446285721 3.9355436429 3 0.7594719661 20.6662834662 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.988142147444520 @@ 8 2 -108.965004284430250 @@ 8 3 -108.350160890420938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2807 % Double Excitation Contribution : 1.7193 % ||T1||/||T2|| : 7.5606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.699473 | | 7 2 | 1 1 | 3 | | -0.699472 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009691 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009691 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006193 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006193 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010092 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006605 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010092 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006605 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013979 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013979 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012119 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015041 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015681 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.007804 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014384 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016349 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015880 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016349 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012119 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009846 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015681 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.007804 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015041 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009846 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014384 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015880 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006449 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013652 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022368 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008581 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005354 | | 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005325 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022368 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007086 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005849 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006572 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.005953 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008581 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009000 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006092 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006597 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007810 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010291 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010291 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024450 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024450 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006597 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005344 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006040 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007810 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008133 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006449 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013652 | | 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005325 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008580 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008580 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005354 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022368 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.005953 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022368 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007086 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005849 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006572 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009000 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006092 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006597 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007810 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010291 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010291 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024450 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006597 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007810 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024450 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005344 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006040 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008133 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.018183 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019972 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014384 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007809 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012052 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008066 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006980 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007022 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012119 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.006005 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008564 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019503 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006667 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007016 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008564 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012119 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014384 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008565 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.006005 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.018183 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007809 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012052 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006980 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007022 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006667 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008564 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019972 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019503 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007017 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.005245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7170 % Double Excitation Contribution : 3.2830 % ||T1||/||T2|| : 5.4277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.694223 | | 7 2 | 1 1 | 3 | | 0.694223 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.049675 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.073447 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.049675 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.073447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7272 % Double Excitation Contribution : 99.2728 % ||T1||/||T2|| : 0.0856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.046684 | | 7 2 | 1 1 | 3 | | 0.046678 | | 8 1 | 1 2 | 2 | | 0.052784 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688366 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.017056 Printed all double excitations greater than 0.199271 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.759472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140092 3.812109 2 0.161630 4.398170 3 0.783004 21.306618 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.783004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138012 3.755499 2 0.159703 4.345732 3 0.780217 21.230783 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.780217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138263 3.762315 2 0.159933 4.352005 3 0.780554 21.239944 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.780554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138233 3.761522 2 0.159906 4.351269 3 0.780513 21.238842 Converged root to diff. 0.000041 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.329119745247496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1876 % Double Excitation Contribution : 1.8124 % ||T1||/||T2|| : 7.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.698961 | | 7 2 | 1 1 | 3 | | -0.698961 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.009892 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.009892 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006178 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006178 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.010945 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006946 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.010945 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006946 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014095 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014095 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012166 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019529 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.005984 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.019503 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.009304 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014429 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016537 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015986 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016537 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012166 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009909 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.019503 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.009304 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019529 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009909 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.005984 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014429 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015986 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006476 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013721 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022462 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008678 | | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005440 | | 5 3 2 1 | 1 1 1 1 | 7 1 | 168 | -0.005458 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022462 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007139 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005768 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006588 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.005982 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008678 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009031 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006063 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006621 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007764 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010525 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010525 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024547 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024547 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006621 | | 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005452 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006097 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007764 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008172 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006476 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013721 | | 7 2 1 1 | 3 1 2 1 | 6 1 | 362 | 0.005458 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008678 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008678 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005440 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022462 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.005982 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022462 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007139 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005768 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006588 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009031 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006063 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006621 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007764 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010525 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010525 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024547 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006621 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007764 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024547 | | 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005452 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006097 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008172 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.016429 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020144 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014429 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007832 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012074 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008116 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007042 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007025 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012166 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007479 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008595 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019594 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006645 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006992 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008608 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012166 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014429 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008595 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007479 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.016429 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007832 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012074 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007042 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007025 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006645 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008608 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020144 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019594 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006992 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198179 Printed all double excitations greater than 0.005385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6145 % Double Excitation Contribution : 3.3855 % ||T1||/||T2|| : 5.3421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.693684 | | 7 2 | 1 1 | 3 | | 0.693684 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.049458 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.072967 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.049458 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.072967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196585 Printed all double excitations greater than 0.036799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6713 % Double Excitation Contribution : 99.3287 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.042663 | | 7 2 | 1 1 | 3 | | 0.042658 | | 8 1 | 1 2 | 2 | | 0.054270 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.685971 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.686127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.016386 Printed all double excitations greater than 0.199328 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170589 4.641952 2 0.190629 5.187270 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169625 4.615718 2 0.189690 5.161726 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169653 4.616504 2 0.189718 5.162491 Converged root to diff. -0.000028 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.919914799526182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9531 % Double Excitation Contribution : 2.0469 % ||T1||/||T2|| : 6.9176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697701 | | 7 2 | 1 1 | 3 | | -0.697701 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.010416 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010416 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006187 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006187 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012695 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007619 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012695 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007619 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014368 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014368 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012207 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027256 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.008680 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.026049 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.011775 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014457 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016815 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016099 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016815 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012207 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010104 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.026049 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.011775 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027256 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010104 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.008680 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014457 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016099 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006513 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013823 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022582 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008851 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022582 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007170 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006585 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006029 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008851 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009076 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.005980 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006659 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007660 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010945 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010945 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024660 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024660 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006659 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006211 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007660 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008243 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006513 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013823 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008851 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008851 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022582 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006029 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022582 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007170 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006585 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009076 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.005980 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006659 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007660 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010945 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010945 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024660 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006659 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007660 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024660 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006211 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008243 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012706 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020293 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014457 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007842 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012043 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008148 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007166 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007005 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012207 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012216 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.009995 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013423 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008644 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019578 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006900 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006590 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006934 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008688 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012207 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014457 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013423 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006900 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012216 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008644 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.009995 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012706 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007842 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012043 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007166 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007005 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006590 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008688 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020293 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019578 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006934 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.005723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4002 % Double Excitation Contribution : 3.5998 % ||T1||/||T2|| : 5.1749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.692496 | | 7 2 | 1 1 | 3 | | 0.692496 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.048068 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.071052 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.048068 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.071052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196367 Printed all double excitations greater than 0.037946 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170287 4.633754 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170268 4.633237 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.939364524502523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9477 % Double Excitation Contribution : 2.0523 % ||T1||/||T2|| : 6.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.697672 | | 7 2 | 1 1 | 3 | | -0.697672 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.010426 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010426 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.006186 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.006186 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012734 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.007635 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012734 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.007635 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.014371 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.014371 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012207 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.027401 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.008733 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.026173 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.011824 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014457 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016813 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016096 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016813 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012207 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010108 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.026173 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.011824 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.027401 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010108 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.008733 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014457 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016096 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.006514 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013824 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022583 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.008855 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022583 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.007170 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006584 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006030 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.008855 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009077 | | 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.005977 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006659 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.007656 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.010950 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.010950 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024661 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024661 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006659 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.006212 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.007656 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008247 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.006514 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013824 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.008855 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.008855 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022583 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006030 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022583 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.007170 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006584 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009077 | | 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.005977 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006659 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.007656 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.010950 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.010950 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024661 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006659 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.007656 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024661 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.006212 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008247 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012639 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020290 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014457 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007843 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012041 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.008146 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007169 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007004 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012207 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.012360 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.010047 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013588 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008645 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019572 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006956 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006588 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.006931 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.008690 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012207 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014457 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013588 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006956 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.012360 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008645 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.010047 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012639 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007843 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012041 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007169 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007004 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006588 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.008690 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020290 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019572 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.006931 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.008146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.005730 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.725141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065220696 2.8986129625 2 0.1364647679 3.7133952317 3 0.6267109936 17.0536736358 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.003110786930378 @@ 8 2 -108.973168088575108 @@ 8 3 -108.482921862908185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4831 % Double Excitation Contribution (+/-): 0.0841 % / 0.4328 % ||T1||/||T2|| : 13.8727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702405 | | 7 2 | 1 1 | 3 | | 0.702405 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015998 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9902 % Double Excitation Contribution (+/-): 0.1011 % / 0.9087 % ||T1||/||T2|| : 9.9008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.701488 | | 7 2 | 1 1 | 3 | | 0.701488 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026327 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.037088 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026327 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.037088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198988 Printed all double excitations greater than 0.020098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0696 % Double Excitation Contribution (+/-): 0.4058 % / 98.5245 % ||T1||/||T2|| : 0.1040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.033522 | | 8 1 | 1 2 | 2 | | -0.096213 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692386 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.020685 Printed all double excitations greater than 0.198927 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.626711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111094 3.023031 2 0.141303 3.845058 3 0.631310 17.178812 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110906 3.017909 2 0.141100 3.839528 3 0.631103 17.173182 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.631103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110915 3.018141 2 0.141109 3.839770 3 0.631112 17.173431 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.478520868683972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.0829 % / 0.4372 % ||T1||/||T2|| : 13.8294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702322 | | 7 2 | 1 1 | 3 | | 0.702322 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015967 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9926 % Double Excitation Contribution (+/-): 0.0999 % / 0.9075 % ||T1||/||T2|| : 9.9129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.701430 | | 7 2 | 1 1 | 3 | | 0.701430 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.026008 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.036831 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.026008 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.036831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0823 % Double Excitation Contribution (+/-): 0.4064 % / 98.5113 % ||T1||/||T2|| : 0.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.033855 | | 8 1 | 1 2 | 2 | | -0.096751 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692220 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.020807 Printed all double excitations greater than 0.198915 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124978 3.400815 2 0.156425 4.256553 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124677 3.392634 2 0.156090 4.247436 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124684 3.392814 2 0.156098 4.247631 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.953535290508526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4705 % Double Excitation Contribution (+/-): 0.0794 % / 0.4501 % ||T1||/||T2|| : 13.7059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702046 | | 7 2 | 1 1 | 3 | | 0.702046 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015843 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0055 % Double Excitation Contribution (+/-): 0.0962 % / 0.8983 % ||T1||/||T2|| : 9.9777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.701240 | | 7 2 | 1 1 | 3 | | 0.701240 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.024767 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.035788 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.024767 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.035788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199003 Printed all double excitations greater than 0.019945 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125292 3.409367 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125280 3.409053 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.984352451576584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4699 % Double Excitation Contribution (+/-): 0.0794 % / 0.4508 % ||T1||/||T2|| : 13.6981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.702034 | | 7 2 | 1 1 | 3 | | 0.702034 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015835 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014562 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6499349191 Total MP2 energy: -109.1499848449 Total CC2 energy: -109.1819631685 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6734062 | 18.32431 | 147795.569 | 86.17 | | ^1Ag | 2 | 0.8362637 | 22.75589 | 183538.670 | 38.75 | | ^1Ag | 3 | 0.8708917 | 23.69817 | 191138.628 | 43.23 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6153547 | 16.74465 | 135054.742 | 95.94 | | ^3Ag | 2 | 0.8703458 | 23.68331 | 191018.827 | 73.67 | | ^3Ag | 3 | 0.8784190 | 23.90300 | 192790.682 | 63.82 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4725929 | 12.85991 | 103722.150 | 81.48 | | ^1B3u | 2 | 0.9439877 | 25.68721 | 207181.352 | 74.01 | | ^1B3u | 3 | 1.0243816 | 27.87484 | 224825.768 | 88.58 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3963431 | 10.78504 | 86987.247 | 96.08 | | ^3B3u | 2 | 0.9140796 | 24.87337 | 200617.284 | 85.64 | | ^3B3u | 3 | 0.9983301 | 27.16594 | 219108.131 | 97.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4725928 | 12.85990 | 103722.121 | 81.48 | | ^1B2u | 2 | 0.9439876 | 25.68721 | 207181.338 | 74.01 | | ^1B2u | 3 | 1.0243813 | 27.87483 | 224825.703 | 88.58 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3963431 | 10.78505 | 86987.262 | 96.08 | | ^3B2u | 2 | 0.9140806 | 24.87340 | 200617.492 | 85.64 | | ^3B2u | 3 | 0.9983311 | 27.16597 | 219108.345 | 97.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8708907 | 23.69814 | 191138.419 | 28.30 | | ^1B1g | 2 | 0.8786064 | 23.90810 | 192831.822 | 27.65 | | ^1B1g | 3 | 0.9580391 | 26.06957 | 210265.279 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8775566 | 23.87953 | 192601.420 | 60.20 | | ^3B1g | 2 | 0.8784184 | 23.90298 | 192790.548 | 63.82 | | ^3B1g | 3 | 0.9580383 | 26.06955 | 210265.107 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2777103 | 7.55688 | 60950.368 | 97.47 | | ^1B1u | 2 | 0.3772787 | 10.26627 | 82803.094 | 96.57 | | ^1B1u | 3 | 0.5858893 | 15.94286 | 128587.840 | 93.54 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1531210 | 4.16663 | 33606.173 | 99.45 | | ^3B1u | 2 | 0.2030136 | 5.52428 | 44556.326 | 99.42 | | ^3B1u | 3 | 0.4015270 | 10.92611 | 88124.996 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2417824 | 6.57923 | 53065.097 | 94.29 | | ^1B2g | 2 | 0.4854870 | 13.21077 | 106552.080 | 97.65 | | ^1B2g | 3 | 0.7412545 | 20.17056 | 162686.561 | 82.19 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2030709 | 5.52584 | 44568.914 | 98.45 | | ^3B2g | 2 | 0.4347314 | 11.82964 | 95412.516 | 99.35 | | ^3B2g | 3 | 0.7178888 | 19.53475 | 157558.374 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2417824 | 6.57923 | 53065.097 | 94.29 | | ^1B3g | 2 | 0.4854870 | 13.21077 | 106552.080 | 97.65 | | ^1B3g | 3 | 0.7412545 | 20.17056 | 162686.561 | 82.19 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2030709 | 5.52584 | 44568.914 | 98.45 | | ^3B3g | 2 | 0.4347314 | 11.82964 | 95412.516 | 99.35 | | ^3B3g | 3 | 0.7178888 | 19.53475 | 157558.374 | 96.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2479614 | 6.74737 | 54421.229 | 98.03 | | ^1Au | 2 | 0.2777102 | 7.55688 | 60950.349 | 97.47 | | ^1Au | 3 | 1.1236615 | 30.57639 | 246615.197 | 89.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2030055 | 5.52406 | 44554.557 | 99.42 | | ^3Au | 2 | 0.2425716 | 6.60071 | 53238.309 | 99.22 | | ^3Au | 3 | 1.1171555 | 30.39935 | 245187.280 | 97.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5085570000 2 ^1Ag -108.3456994483 3 ^1Ag -108.3110714914 1 ^3Ag -108.5666084829 2 ^3Ag -108.3116173472 3 ^3Ag -108.3035441781 1 ^1B3u -108.7093702741 2 ^1B3u -108.2379754626 3 ^1B3u -108.1575815886 1 ^3B3u -108.7856201038 2 ^3B3u -108.2678835570 3 ^3B3u -108.1836330567 1 ^1B2u -108.7093704076 2 ^1B2u -108.2379755257 3 ^1B2u -108.1575818814 1 ^3B2u -108.7856200355 2 ^3B2u -108.2678826068 3 ^3B2u -108.1836320821 1 ^1B1g -108.3110724423 2 ^1B1g -108.3033567302 3 ^1B1g -108.2239240566 1 ^3B1g -108.3044065202 2 ^3B1g -108.3035447899 3 ^3B1g -108.2239248398 1 ^1B1u -108.9042528555 2 ^1B1u -108.8046845073 3 ^1B1u -108.5960738557 1 ^3B1u -109.0288421772 2 ^3B1u -108.9789496091 3 ^3B1u -108.7804361377 1 ^1B2g -108.9401807944 2 ^1B2g -108.6964761643 3 ^1B2g -108.4407086485 1 ^3B2g -108.9788922531 2 ^3B2g -108.7472317535 3 ^3B2g -108.4640743903 1 ^1B3g -108.9401807944 2 ^1B3g -108.6964761643 3 ^1B3g -108.4407086485 1 ^3B3g -108.9788922531 2 ^3B3g -108.7472317535 3 ^3B3g -108.4640743903 1 ^1Au -108.9340018021 2 ^1Au -108.9042529429 3 ^1Au -108.0583016400 1 ^3Au -108.9789576682 2 ^3Au -108.9393915844 3 ^3Au -108.0648077119 Total SCF energy: -108.6499349191 Total RSTAR energy: -109.1819631685 Total CCSD energy: -109.0726120799 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2970258 | 8.08248 | 65189.628 | 0.54 | | ^1Ag | 2 | 0.3639113 | 9.90253 | 79869.287 | 0.00 | | ^1Ag | 3 | 0.4406319 | 11.99020 | 96707.530 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2957929 | 8.04893 | 64919.040 | 0.09 | | ^3Ag | 2 | 0.4866917 | 13.24355 | 106816.472 | 3.40 | | ^3Ag | 3 | 0.4939739 | 13.44171 | 108414.746 | 5.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3803580 | 10.35007 | 83478.935 | 27.25 | | ^1B3u | 2 | 0.4901118 | 13.33662 | 107567.108 | 19.04 | | ^1B3u | 3 | 0.5215603 | 14.19238 | 114469.252 | 51.61 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3631608 | 9.88211 | 79704.581 | 1.41 | | ^3B3u | 2 | 0.3722433 | 10.12926 | 81697.968 | 83.85 | | ^3B3u | 3 | 0.4342284 | 11.81596 | 95302.126 | 48.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3803580 | 10.35007 | 83478.935 | 27.25 | | ^1B2u | 2 | 0.4901118 | 13.33662 | 107567.108 | 19.04 | | ^1B2u | 3 | 0.5215603 | 14.19238 | 114469.252 | 51.61 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3631608 | 9.88211 | 79704.581 | 1.41 | | ^3B2u | 2 | 0.3722433 | 10.12926 | 81697.968 | 83.85 | | ^3B2u | 3 | 0.4342284 | 11.81596 | 95302.126 | 48.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3639111 | 9.90252 | 79869.250 | 0.00 | | ^1B1g | 2 | 0.4406319 | 11.99020 | 96707.531 | 0.04 | | ^1B1g | 3 | 0.4453703 | 12.11914 | 97747.476 | 1.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2957929 | 8.04894 | 64919.048 | 0.09 | | ^3B1g | 2 | 0.3559164 | 9.68498 | 78114.626 | 0.32 | | ^3B1g | 3 | 0.4649733 | 12.65257 | 102049.849 | 3.89 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2154197 | 5.86187 | 47279.159 | 95.82 | | ^1B1u | 2 | 0.3435288 | 9.34790 | 75395.867 | 95.91 | | ^1B1u | 3 | 0.6470797 | 17.60793 | 142017.577 | 90.89 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0603517 | 1.64225 | 13245.659 | 99.51 | | ^3B1u | 2 | 0.1347015 | 3.66541 | 29563.557 | 99.43 | | ^3B1u | 3 | 0.3612200 | 9.82930 | 79278.621 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2091659 | 5.69169 | 45906.614 | 94.48 | | ^1B2g | 2 | 0.4208733 | 11.45254 | 92371.003 | 96.11 | | ^1B2g | 3 | 0.6222307 | 16.93176 | 136563.852 | 49.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1626565 | 4.42611 | 35698.967 | 98.87 | | ^3B2g | 2 | 0.3679329 | 10.01196 | 80751.946 | 99.14 | | ^3B2g | 3 | 0.6289162 | 17.11368 | 138031.145 | 67.81 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2091659 | 5.69169 | 45906.614 | 94.48 | | ^1B3g | 2 | 0.4208733 | 11.45254 | 92371.003 | 96.11 | | ^1B3g | 3 | 0.6222307 | 16.93176 | 136563.852 | 49.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1626565 | 4.42611 | 35698.967 | 98.87 | | ^3B3g | 2 | 0.3679329 | 10.01196 | 80751.946 | 99.14 | | ^3B3g | 3 | 0.6289162 | 17.11368 | 138031.145 | 67.81 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1932081 | 5.25746 | 42404.286 | 97.33 | | ^1Au | 2 | 0.2154197 | 5.86187 | 47279.165 | 95.82 | | ^1Au | 3 | 0.9304395 | 25.31855 | 204207.859 | 0.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1347008 | 3.66540 | 29563.411 | 99.43 | | ^3Au | 2 | 0.1734056 | 4.71861 | 38058.131 | 99.02 | | ^3Au | 3 | 0.7251412 | 19.73210 | 159150.092 | 1.48 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7755862776 2 ^1Ag -108.7087008267 3 ^1Ag -108.6319801498 1 ^3Ag -108.7768191685 2 ^3Ag -108.5859204195 3 ^3Ag -108.5786381470 1 ^1B3u -108.6922540613 2 ^1B3u -108.5825002698 3 ^1B3u -108.5510517854 1 ^3B3u -108.7094512822 2 ^3B3u -108.7003687464 3 ^3B3u -108.6383836416 1 ^1B2u -108.6922540613 2 ^1B2u -108.5825002698 3 ^1B2u -108.5510517852 1 ^3B2u -108.7094512826 2 ^3B2u -108.7003687460 3 ^3B2u -108.6383836402 1 ^1B1g -108.7087009963 2 ^1B1g -108.6319801433 3 ^1B1g -108.6272418065 1 ^3B1g -108.7768191300 2 ^3B1g -108.7166956547 3 ^3B1g -108.6076387500 1 ^1B1u -108.8571923769 2 ^1B1u -108.7290832303 3 ^1B1u -108.4255323799 1 ^3B1u -109.0122604169 2 ^3B1u -108.9379106010 3 ^3B1u -108.7113921019 1 ^1B2g -108.8634461528 2 ^1B2g -108.6517388205 3 ^1B2g -108.4503813833 1 ^3B2g -108.9099556153 2 ^3B2g -108.7046791379 3 ^3B2g -108.4436959025 1 ^1B3g -108.8634461528 2 ^1B3g -108.6517388205 3 ^1B3g -108.4503813833 1 ^3B3g -108.9099556153 2 ^3B3g -108.7046791379 3 ^3B3g -108.4436959025 1 ^1Au -108.8794039359 2 ^1Au -108.8571923528 3 ^1Au -108.1421726060 1 ^3Au -108.9379112677 2 ^3Au -108.8992064761 3 ^3Au -108.3474708987 Total SCF energy: -108.6499349191 Total RSTAR energy: -109.0726120799 Total CC3 energy: -109.1096328565 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2462003 | 6.69945 | 54034.712 | 0.41 | | ^1Ag | 2 | 0.3209888 | 8.73455 | 70448.902 | 0.00 | | ^1Ag | 3 | 0.3796363 | 10.33043 | 83320.537 | 0.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2486355 | 6.76572 | 54569.191 | 0.09 | | ^3Ag | 2 | 0.4206049 | 11.44524 | 92312.103 | 1.54 | | ^3Ag | 3 | 0.4239969 | 11.53754 | 93056.560 | 3.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3171670 | 8.63055 | 69610.103 | 12.70 | | ^1B3u | 2 | 0.4225523 | 11.49823 | 92739.517 | 2.80 | | ^1B3u | 3 | 0.4904257 | 13.34516 | 107635.996 | 63.79 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2913167 | 7.92713 | 63936.625 | 2.09 | | ^3B3u | 2 | 0.3235727 | 8.80486 | 71016.003 | 39.47 | | ^3B3u | 3 | 0.3491531 | 9.50094 | 76630.247 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3171596 | 8.63035 | 69608.475 | 12.70 | | ^1B2u | 2 | 0.3780102 | 10.28618 | 82963.652 | 0.02 | | ^1B2u | 3 | 0.4225526 | 11.49824 | 92739.581 | 2.80 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2913167 | 7.92713 | 63936.625 | 2.09 | | ^3B2u | 2 | 0.3235727 | 8.80486 | 71016.004 | 39.47 | | ^3B2u | 3 | 0.3491531 | 9.50094 | 76630.257 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3209874 | 8.73451 | 70448.600 | 0.00 | | ^1B1g | 2 | 0.3796369 | 10.33045 | 83320.676 | 0.09 | | ^1B1g | 3 | 0.3937389 | 10.71418 | 86415.701 | 0.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2486353 | 6.76571 | 54569.129 | 0.09 | | ^3B1g | 2 | 0.3002413 | 8.16998 | 65895.343 | 0.26 | | ^3B1g | 3 | 0.4047347 | 11.01339 | 88829.006 | 1.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1897192 | 5.16252 | 41638.549 | 96.40 | | ^1B1u | 2 | 0.2723148 | 7.41006 | 59766.193 | 96.71 | | ^1B1u | 3 | 0.5418358 | 14.74410 | 118919.204 | 91.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0650801 | 1.77092 | 14283.423 | 99.48 | | ^3B1u | 2 | 0.1252876 | 3.40925 | 27497.458 | 99.47 | | ^3B1u | 3 | 0.3527443 | 9.59866 | 77418.430 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1972235 | 5.36672 | 43285.554 | 94.32 | | ^1B2g | 2 | 0.3983212 | 10.83887 | 87421.388 | 95.73 | | ^1B2g | 3 | 0.5584477 | 15.19614 | 122565.109 | 34.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1542456 | 4.19724 | 33852.992 | 98.84 | | ^3B2g | 2 | 0.3523206 | 9.58713 | 77325.424 | 99.09 | | ^3B2g | 3 | 0.5486804 | 14.93035 | 120421.429 | 16.66 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1972235 | 5.36672 | 43285.554 | 94.32 | | ^1B3g | 2 | 0.3983212 | 10.83887 | 87421.388 | 95.73 | | ^1B3g | 3 | 0.5584477 | 15.19614 | 122565.109 | 34.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1542456 | 4.19724 | 33852.992 | 98.84 | | ^3B3g | 2 | 0.3523206 | 9.58713 | 77325.424 | 99.09 | | ^3B3g | 3 | 0.5486804 | 14.93035 | 120421.429 | 16.66 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1702683 | 4.63324 | 37369.579 | 97.95 | | ^1Au | 2 | 0.1897181 | 5.16249 | 41638.300 | 96.40 | | ^1Au | 3 | 0.7805131 | 21.23884 | 171302.826 | 0.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1252804 | 3.40905 | 27495.870 | 99.47 | | ^3Au | 2 | 0.1560976 | 4.24763 | 34259.455 | 99.01 | | ^3Au | 3 | 0.6311120 | 17.17343 | 138513.070 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8634325896 2 ^1Ag -108.7886440367 3 ^1Ag -108.7299965550 1 ^3Ag -108.8609973267 2 ^3Ag -108.6890279655 3 ^3Ag -108.6856359677 1 ^1B3u -108.7924658853 2 ^1B3u -108.6870805220 3 ^1B3u -108.6192071709 1 ^3B3u -108.8183161569 2 ^3B3u -108.7860601363 3 ^3B3u -108.7604797559 1 ^1B2u -108.7924733040 2 ^1B2u -108.7316226397 3 ^1B2u -108.6870802295 1 ^3B2u -108.8183161568 2 ^3B2u -108.7860601301 3 ^3B2u -108.7604797125 1 ^1B1g -108.7886454118 2 ^1B1g -108.7299959206 3 ^1B1g -108.7158939493 1 ^3B1g -108.8609976058 2 ^3B1g -108.8093915795 3 ^3B1g -108.7048981222 1 ^1B1u -108.9199136662 2 ^1B1u -108.8373180440 3 ^1B1u -108.5677970882 1 ^3B1u -109.0445527924 2 ^3B1u -108.9843452160 3 ^3B1u -108.7568885306 1 ^1B2g -108.9124093590 2 ^1B2g -108.7113117003 3 ^1B2g -108.5511851229 1 ^3B2g -108.9553872724 2 ^3B2g -108.7573122994 3 ^3B2g -108.5609524509 1 ^1B3g -108.9124093590 2 ^1B3g -108.7113117003 3 ^1B3g -108.5511851229 1 ^3B3g -108.9553872724 2 ^3B3g -108.7573122994 3 ^3B3g -108.5609524509 1 ^1Au -108.9393645245 2 ^1Au -108.9199147995 3 ^1Au -108.3291197452 1 ^3Au -108.9843524516 2 ^3Au -108.9535352905 3 ^3Au -108.4785208687 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1537.685 296.729 Date and time (Linux) : Wed Oct 9 09:17:32 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 25 minutes 38 seconds Total wall time used in DALTON: 4 minutes 57 seconds Date and time (Linux) : Wed Oct 9 09:17:32 2019 Host name : nazare024.cluster