************************************************************************ *************** 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 09:11:14 2019 Host name : nazare014.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 2.600 ******************************************************************* *********** 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 1.30000000 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 1.3000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 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: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 13.253859 0.000000 1.000000 0.000000 IC 13.253859 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 38130.71 MHz ( 1.271903 cm-1) @ Nuclear repulsion energy : 18.846153846154 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: 0.06 seconds Total wall time used in HERMIT: 0.02 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 -15.676106 -1.258018 -0.521574 Huckel EHT eigenvalues for symmetry : 2 -0.603900 Huckel EHT eigenvalues for symmetry : 3 -0.603900 Huckel EHT eigenvalues for symmetry : 5 -15.676958 -0.844796 -0.300148 Huckel EHT eigenvalues for symmetry : 6 -0.413500 Huckel EHT eigenvalues for symmetry : 7 -0.413500 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:11:14 2019 Host name : nazare014.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 -108.619738059 1.88D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.015197 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.778376679 2.46D-01 -1.59D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009765 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.782686560 6.25D-02 -4.31D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011971 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.783025767 1.26D-02 -3.39D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011411 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.783040965 1.80D-03 -1.52D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011484 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.783041287 1.84D-04 -3.22D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011468 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.783041291 2.68D-05 -3.50D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011469 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.783041291 1.84D-06 -7.97D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011468 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.783041291 1.94D-07 -1.99D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.783041290925 1.94D-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 -15.76229870 -1.29158899 -0.59285462 0.84785218 0.92464054 1.85349357 2.39034041 3.74810461 2 B3u -0.51375247 0.91804219 1.70894212 3 B2u -0.51375247 0.91804219 1.70894212 4 B1g 1.85349357 5 B1u -15.76123149 -0.85577384 0.40972539 0.87338727 1.36417378 2.14383415 3.05367750 4.07477951 6 B2g 0.05305766 1.00955317 2.67923652 7 B3g 0.05305766 1.00955317 2.67923652 8 Au 2.14383415 E(LUMO) : 0.05305766 au (symmetry 7) - E(HOMO) : -0.51375247 au (symmetry 2) ------------------------------------------ gap : 0.56681013 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.783041290925 @ Nuclear repulsion: 18.846153846154 @ Electronic energy: -127.629195137079 @ Final gradient norm: 0.000000194400 Date and time (Linux) : Wed Oct 9 09:11:14 2019 Host name : nazare014.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 0.7071 0.0019 -0.0064 0.4193 0.0605 -0.0000 0.1831 2 N :s 0.0010 0.6667 0.2067 1.7703 0.1517 -0.0000 0.7243 3 N :s 0.0010 -0.1260 0.1528 -2.2236 0.0139 0.0000 -0.7203 4 N :pz -0.0017 -0.2183 0.6733 0.1531 -0.8752 -0.0000 -0.5812 5 N :pz 0.0012 0.0575 -0.0649 -0.1164 1.2212 0.0000 0.6255 6 N :dxx -0.0005 -0.0043 0.0023 0.0995 -0.0239 -0.3429 0.2470 7 N :dyy -0.0005 -0.0043 0.0023 0.0995 -0.0239 0.3429 0.2470 8 N :dzz -0.0005 0.0166 -0.0210 0.1563 0.0908 0.0000 -0.3334 Orbital 8 1 N :s 0.2025 2 N :s 2.1560 3 N :s -0.3014 4 N :pz -0.0535 5 N :pz -0.0231 6 N :dxx -0.5572 7 N :dyy -0.5572 8 N :dzz -0.4813 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6083 -1.0441 0.1960 2 N :px 0.0264 1.1103 -0.0732 3 N :dxz -0.0382 0.0656 0.6253 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6083 -1.0441 0.1960 2 N :py 0.0264 1.1103 -0.0732 3 N :dyz -0.0382 0.0656 0.6253 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6858 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7072 0.0093 0.0115 -0.0797 0.6297 -0.0000 -0.2340 2 N :s 0.0005 0.7241 -0.3968 -0.3170 2.4591 -0.0000 -0.6430 3 N :s -0.0004 0.0170 -1.1233 -0.2237 -5.4758 0.0000 2.9037 4 N :pz -0.0016 0.2348 0.5522 -1.0151 -0.3004 0.0000 -0.5956 5 N :pz 0.0016 -0.0355 1.0446 1.6030 2.1121 -0.0000 -1.2556 6 N :dxx -0.0005 0.0006 -0.0044 -0.0114 0.1251 -0.3653 -0.3344 7 N :dyy -0.0005 0.0006 -0.0044 -0.0114 0.1251 0.3653 -0.3344 8 N :dzz -0.0000 -0.0077 0.0039 -0.1284 0.1074 -0.0000 0.6393 Orbital 8 1 N :s 0.0728 2 N :s 1.7142 3 N :s 1.3234 4 N :pz 0.3175 5 N :pz -0.7453 6 N :dxx -0.5968 7 N :dyy -0.5968 8 N :dzz -0.6990 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6594 -1.0521 0.0020 2 N :px 0.2103 1.4997 -0.3267 3 N :dxz 0.0116 0.0016 0.8784 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6594 -1.0521 0.0020 2 N :py 0.2103 1.4997 -0.3267 3 N :dyz 0.0116 0.0016 0.8784 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7306 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 09:11:14 2019 Host name : nazare014.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 -15.7623 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7612 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 : -109.1990425171967303 Iter. 1: Coupled cluster CC2 energy : -109.1981412444721116 Iter. 2: Coupled cluster CC2 energy : -109.2135762542900181 Iter. 3: Coupled cluster CC2 energy : -109.2168340137328073 Iter. 4: Coupled cluster CC2 energy : -109.2168843873364210 Iter. 5: Coupled cluster CC2 energy : -109.2169055945567777 Iter. 6: Coupled cluster CC2 energy : -109.2169066080419668 Iter. 7: Coupled cluster CC2 energy : -109.2169066943881575 Iter. 8: Coupled cluster CC2 energy : -109.2169067780082798 Iter. 9: Coupled cluster CC2 energy : -109.2169067417243866 Iter. 10: Coupled cluster CC2 energy : -109.2169067439886305 CC2 energy converged to within 0.10D-07 is -109.216906743989 Final 2-norm of the CC vector function: 2.25154219D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7830412909 Total MP2 energy: -109.1990425172 Total CC2 energy: -109.2169067440 +--------------------------------------------+ ! 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.962 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 0.7759050482 21.1134503773 2 0.9586206797 26.0853956274 3 0.9810409712 26.6954827940 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.441001695777331 @@ 1 2 -108.258286064270351 @@ 1 3 -108.235865772752547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8776 % Double Excitation Contribution : 10.1224 % ||T1||/||T2|| : 2.9798 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 | | -0.936907 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.078651 | | 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.078681 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.159793 | | 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.078682 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.159791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189608 Printed all double excitations greater than 0.063632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.5318 % Double Excitation Contribution : 33.4682 % ||T1||/||T2|| : 1.4099 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 | | -0.361301 | | 1 1 | 2 2 | 7 | | 0.253223 | | 2 2 | 1 1 | 11 | | -0.472517 | | 3 3 | 1 1 | 13 | | -0.472505 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.237370 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.407007 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.237365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.163134 Printed all double excitations greater than 0.115703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.1518 % Double Excitation Contribution : 25.8482 % ||T1||/||T2|| : 1.6937 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 | | -0.605806 | | 3 3 | 1 1 | 13 | | 0.605808 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.321438 | | 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.115303 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.321439 | | 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | -0.115304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.172223 Printed all double excitations greater than 0.101682 -------------------------- 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 0.7206494900 19.6098701520 2 0.9352343457 25.4490211083 3 0.9789982937 26.6398987118 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.496257254030084 @@ 1 2 -108.281672398246954 @@ 1 3 -108.237908450250245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9683 % Double Excitation Contribution (+/-): 0.9935 % / 2.0382 % ||T1||/||T2|| : 5.6555 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 | | -0.966634 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.039165 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.057091 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.073173 | | 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.039165 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.057091 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.073173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196945 Printed all double excitations greater than 0.034823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0508 % Double Excitation Contribution (+/-): 3.0033 % / 0.9459 % ||T1||/||T2|| : 4.9317 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 | | 0.648228 | | 1 1 | 2 2 | 7 | | -0.243112 | | 2 2 | 1 1 | 11 | | -0.469425 | | 3 3 | 1 1 | 13 | | -0.469425 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.149083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5169 % Double Excitation Contribution (+/-): 0.4277 % / 10.0555 % ||T1||/||T2|| : 2.9222 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 | | -0.666455 | | 3 3 | 1 1 | 13 | | 0.666455 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | -0.295113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.189227 Printed all double excitations greater than 0.064755 ******************************************************************************* -------------------------- 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.743 Start vector guessed from diagonal ... selected element no.446 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4845592193 13.1855270886 2 0.9893032305 26.9203103047 3 1.0430834907 28.3837456274 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.732347524698710 @@ 2 2 -108.227603513510431 @@ 2 3 -108.173823253330752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6552 % Double Excitation Contribution : 13.3448 % ||T1||/||T2|| : 2.5482 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 | | 0.922930 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.081963 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.083552 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215870 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175487 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.111958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.186178 Printed all double excitations greater than 0.073061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6666 % Double Excitation Contribution : 13.3334 % ||T1||/||T2|| : 2.5495 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 | | -0.911617 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.098189 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.190303 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.169204 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.114968 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.087389 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.085414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186190 Printed all double excitations greater than 0.073030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6119 % Double Excitation Contribution : 5.3881 % ||T1||/||T2|| : 4.1904 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 | | -0.962680 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.056003 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 519 | -0.052689 | | 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.098989 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 528 | -0.092605 | | 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.056104 | | 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.047932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194537 Printed all double excitations greater than 0.046425 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3956280963 10.7655881316 2 0.9651978639 26.2643699129 3 1.0113692110 27.5207561775 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.821278647729329 @@ 2 2 -108.251708880100480 @@ 2 3 -108.205537533030636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2679 % Double Excitation Contribution (+/-): 0.6969 % / 2.0352 % ||T1||/||T2|| : 5.9667 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 | | 0.979378 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.040100 | | 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.039051 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.060009 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.059585 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.078130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4662 % Double Excitation Contribution (+/-): 1.5553 % / 3.9785 % ||T1||/||T2|| : 4.1317 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 | | -0.332489 | | 2 1 | 1 2 | 3 | | 0.899499 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.122713 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.094047 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098175 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.050351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1583 % Double Excitation Contribution (+/-): 0.5043 % / 1.3374 % ||T1||/||T2|| : 7.3005 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 | | -0.935089 | | 2 1 | 1 2 | 3 | | -0.289887 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.049081 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.030797 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.030564 | | 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.028880 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.028879 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.031309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027142 ******************************************************************************* -------------------------- 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.446 Start vector guessed from diagonal ... selected element no.743 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4845593455 13.1855305231 2 0.9893032399 26.9203105601 3 1.0430838886 28.3837564572 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.732347398481465 @@ 3 2 -108.227603504123792 @@ 3 3 -108.173822855341257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6552 % Double Excitation Contribution : 13.3448 % ||T1||/||T2|| : 2.5482 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 | | 0.922930 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.111958 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.083553 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175488 | | 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.081957 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.215870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.186178 Printed all double excitations greater than 0.073061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6665 % Double Excitation Contribution : 13.3335 % ||T1||/||T2|| : 2.5495 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 | | 0.911616 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.114968 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.169207 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.190303 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.098188 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.085412 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.186190 Printed all double excitations greater than 0.073030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6121 % Double Excitation Contribution : 5.3879 % ||T1||/||T2|| : 4.1905 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 | | -0.962681 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.055990 | | 7 6 1 2 | 2 2 1 1 | 2 14 | 548 | -0.092606 | | 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.098990 | | 5 6 3 2 | 4 1 1 1 | 11 13 | 542 | -0.052692 | | 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.047932 | | 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.056104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194537 Printed all double excitations greater than 0.046424 ******************************************************************************* -------------------------- 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.743 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3956281614 10.7655899049 2 0.9651980584 26.2643752069 3 1.0113700960 27.5207802610 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.821278582561860 @@ 3 2 -108.251708685547996 @@ 3 3 -108.205536647978974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2679 % Double Excitation Contribution (+/-): 0.6969 % / 2.0352 % ||T1||/||T2|| : 5.9667 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 | | 0.979378 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.039051 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.078130 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.040101 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.060009 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.059585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.033058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4662 % Double Excitation Contribution (+/-): 1.5553 % / 3.9785 % ||T1||/||T2|| : 4.1317 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 | | -0.332480 | | 3 1 | 1 2 | 3 | | 0.899502 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.050351 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098173 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.122713 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.094050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194387 Printed all double excitations greater than 0.047048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1582 % Double Excitation Contribution (+/-): 0.5041 % / 1.3376 % ||T1||/||T2|| : 7.3004 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 | | 0.935085 | | 3 1 | 1 2 | 3 | | 0.289896 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.030583 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049087 | | 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | -0.031312 | | 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | -0.028883 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.030771 | | 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | -0.028883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198150 Printed all double excitations greater than 0.027142 ******************************************************************************* -------------------------- 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.600 Start vector guessed from diagonal ... selected element no.603 Start vector guessed from diagonal ... selected element no.669 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9810411192 26.6954868195 2 0.9887440352 26.9050938283 3 1.1336202409 30.8473759246 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.235865624819681 @@ 4 2 -108.228162708746240 @@ 4 3 -108.083286503040327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3385 % Double Excitation Contribution : 38.6615 % ||T1||/||T2|| : 1.2596 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 | | -0.550975 | | 3 2 | 1 1 | 3 | | -0.550995 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.271419 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.313294 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.313284 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.271409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.156638 Printed all double excitations greater than 0.124357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.7382 % Double Excitation Contribution : 37.2618 % ||T1||/||T2|| : 1.2976 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 | | 0.557458 | | 3 2 | 1 1 | 3 | | -0.557444 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.288214 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.288214 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.288223 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.288222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.158415 Printed all double excitations greater than 0.122085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0001 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 | 0.729169 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.682928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 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 0.9789982145 26.6398965556 2 0.9877464342 26.8779477222 3 1.1336201374 30.8473731064 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.237908529489474 @@ 4 2 -108.229160309820998 @@ 4 3 -108.083286606606833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5170 % Double Excitation Contribution (+/-): 0.4276 % / 10.0554 % ||T1||/||T2|| : 2.9222 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 | | 0.666464 | | 3 2 | 1 1 | 3 | | 0.666447 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.135211 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.159897 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.159902 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.135214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.189227 Printed all double excitations greater than 0.064755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5652 % Double Excitation Contribution (+/-): 0.4372 % / 12.9976 % ||T1||/||T2|| : 2.5384 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 | | -0.654785 | | 3 2 | 1 1 | 3 | | 0.654812 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.142193 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.194082 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.194075 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.142185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.186081 Printed all double excitations greater than 0.073307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0005 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 | 0.780009 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.624638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.001000 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 0.2913072584 7.9268737316 2 0.4401589721 11.9773349035 3 0.6749700767 18.3668700874 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.925599485584797 @@ 5 2 -108.776747771878860 @@ 5 3 -108.541936667286308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7467 % Double Excitation Contribution : 2.2533 % ||T1||/||T2|| : 6.5863 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 | | 0.696188 | | 7 3 | 1 1 | 16 | | -0.696188 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.036056 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.033730 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.033730 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.036056 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040358 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.040358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2061 % Double Excitation Contribution : 2.7939 % ||T1||/||T2|| : 5.8985 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 | | -0.507150 | | 6 2 | 1 1 | 13 | | 0.582904 | | 7 3 | 1 1 | 16 | | 0.582904 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.035243 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.051051 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.051051 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037539 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197186 Printed all double excitations greater than 0.033430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3832 % Double Excitation Contribution : 5.6168 % ||T1||/||T2|| : 4.0992 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 | | 0.857766 | | 6 2 | 1 1 | 13 | | 0.277039 | | 7 3 | 1 1 | 16 | | 0.277039 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.062555 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.074650 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104522 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.194302 Printed all double excitations greater than 0.047400 ******************************************************************************* -------------------------- 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 0.1745049301 4.7485206985 2 0.2217103135 6.0330445252 3 0.5209458485 14.1756576355 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.042401813925693 @@ 5 2 -108.995196430443713 @@ 5 3 -108.695960895512485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5132 % Double Excitation Contribution (+/-): 0.1698 % / 0.3170 % ||T1||/||T2|| : 14.2972 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 | | 0.698320 | | 7 3 | 1 1 | 16 | | 0.698320 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.014472 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.013955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4862 % Double Excitation Contribution (+/-): 0.1278 % / 0.3860 % ||T1||/||T2|| : 13.9147 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 | | -0.700454 | | 7 3 | 1 1 | 16 | | 0.700454 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.014749 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.014749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6334 % Double Excitation Contribution (+/-): 0.4508 % / 0.9158 % ||T1||/||T2|| : 8.4957 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 | | 0.973977 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046523 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046523 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.037334 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.037334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023380 ******************************************************************************* -------------------------- 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 0.2559843494 6.9656884836 2 0.6075934985 16.5334601321 3 0.8422804448 22.9196167973 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.960922394575832 @@ 6 2 -108.609313245455482 @@ 6 3 -108.374626299139095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7016 % Double Excitation Contribution : 5.2984 % ||T1||/||T2|| : 4.2277 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 | | 0.967532 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074205 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.127190 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194630 Printed all double excitations greater than 0.046036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8012 % Double Excitation Contribution : 2.1988 % ||T1||/||T2|| : 6.6693 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 | | 0.970673 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032220 | | 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.036136 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.042539 | | 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.030227 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.030153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9647 % Double Excitation Contribution : 15.0353 % ||T1||/||T2|| : 2.3772 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 | | 0.897983 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.270362 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.177328 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.097806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184353 Printed all double excitations greater than 0.077551 ******************************************************************************* -------------------------- 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 0.2147230989 5.8429127436 2 0.5526796643 15.0391786906 3 0.8148842977 22.1741297122 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.002183645062715 @@ 6 2 -108.664227079677048 @@ 6 3 -108.402022446259423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5960 % Double Excitation Contribution (+/-): 0.4436 % / 0.9604 % ||T1||/||T2|| : 8.3799 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 | | 0.986098 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026655 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.040040 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051530 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.040022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4310 % Double Excitation Contribution (+/-): 0.1259 % / 0.4431 % ||T1||/||T2|| : 13.2193 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 | | 0.966461 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6510 % Double Excitation Contribution (+/-): 0.3532 % / 1.9958 % ||T1||/||T2|| : 6.4476 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 | | 0.960353 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031451 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033561 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.085424 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.035097 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.047328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030653 ******************************************************************************* -------------------------- 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 0.2559843494 6.9656884836 2 0.6075934985 16.5334601321 3 0.8422804448 22.9196167973 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.960922394575846 @@ 7 2 -108.609313245455496 @@ 7 3 -108.374626299139095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7016 % Double Excitation Contribution : 5.2984 % ||T1||/||T2|| : 4.2277 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 | | 0.967532 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074205 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105007 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.127190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.194630 Printed all double excitations greater than 0.046036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8012 % Double Excitation Contribution : 2.1988 % ||T1||/||T2|| : 6.6693 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 | | 0.970673 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.032220 | | 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.030227 | | 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.036136 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.042539 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.030153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.197789 Printed all double excitations greater than 0.029657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9647 % Double Excitation Contribution : 15.0353 % ||T1||/||T2|| : 2.3772 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 | | 0.897983 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.177328 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.270362 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.097806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.184353 Printed all double excitations greater than 0.077551 ******************************************************************************* -------------------------- 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 0.2147230989 5.8429127436 2 0.5526796643 15.0391786906 3 0.8148842977 22.1741297122 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.002183645062715 @@ 7 2 -108.664227079677048 @@ 7 3 -108.402022446259423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5960 % Double Excitation Contribution (+/-): 0.4436 % / 0.9604 % ||T1||/||T2|| : 8.3799 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 | | 0.986098 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026655 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.040022 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051530 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.040040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198591 Printed all double excitations greater than 0.023698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4310 % Double Excitation Contribution (+/-): 0.1259 % / 0.4431 % ||T1||/||T2|| : 13.2193 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 | | 0.966461 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015086 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6510 % Double Excitation Contribution (+/-): 0.3532 % / 1.9958 % ||T1||/||T2|| : 6.4476 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 | | 0.960353 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.031451 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.035097 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.085424 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033561 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.047328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030653 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2646668921 7.2019524893 2 0.2913069389 7.9268650374 3 1.1487895958 31.2601550669 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.952239851861023 @@ 8 2 -108.925599805088922 @@ 8 3 -108.068117148217311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2349 % Double Excitation Contribution : 1.7651 % ||T1||/||T2|| : 7.4602 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 | | -0.697276 | | 7 2 | 1 1 | 3 | | 0.697277 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.030381 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.029066 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.029061 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.030385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026571 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7467 % Double Excitation Contribution : 2.2533 % ||T1||/||T2|| : 6.5863 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 | | 0.696171 | | 7 2 | 1 1 | 3 | | 0.696205 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.032423 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.032418 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.040358 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.040353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6624 % Double Excitation Contribution : 8.3376 % ||T1||/||T2|| : 3.3157 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 | | 0.673736 | | 7 2 | 2 1 | 4 | | 0.673745 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.095342 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.111974 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.111977 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.095338 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.065596 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.065598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.191481 Printed all double excitations greater than 0.057750 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2217041162 6.0328758857 2 0.2600090977 7.0752074555 3 1.1397913188 31.0152994939 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.995202627831404 @@ 8 2 -108.956897646293385 @@ 8 3 -108.077115425229138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4859 % Double Excitation Contribution (+/-): 0.1279 % / 0.3862 % ||T1||/||T2|| : 13.9116 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 | | 0.700451 | | 7 2 | 1 1 | 3 | | 0.700455 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.015634 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.015633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3032 % Double Excitation Contribution (+/-): 0.1550 % / 0.5418 % ||T1||/||T2|| : 11.9379 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 | | 0.700989 | | 7 2 | 1 1 | 3 | | -0.700985 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017544 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.017543 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.020021 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.020021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.016695 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.3694 % / 1.7207 % ||T1||/||T2|| : 6.8443 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 | | 0.694860 | | 7 2 | 2 1 | 4 | | 0.694891 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.042108 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.050528 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.050527 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.042109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 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 : -109.2169067439886305 Iter. 1: Coupled cluster CCSD energy : -109.1215758262983400 Iter. 2: Coupled cluster CCSD energy : -109.1531286624874895 Iter. 3: Coupled cluster CCSD energy : -109.1582989704622406 Iter. 4: Coupled cluster CCSD energy : -109.1622383482393701 Iter. 5: Coupled cluster CCSD energy : -109.1629228616416327 Iter. 6: Coupled cluster CCSD energy : -109.1630436906939252 Iter. 7: Coupled cluster CCSD energy : -109.1630811339316551 Iter. 8: Coupled cluster CCSD energy : -109.1630838727581221 Iter. 9: Coupled cluster CCSD energy : -109.1630825747551654 Iter. 10: Coupled cluster CCSD energy : -109.1630826869594557 Iter. 11: Coupled cluster CCSD energy : -109.1630823357955791 Iter. 12: Coupled cluster CCSD energy : -109.1630824776888886 Iter. 13: Coupled cluster CCSD energy : -109.1630824366121288 Iter. 14: Coupled cluster CCSD energy : -109.1630824477961852 Iter. 15: Coupled cluster CCSD energy : -109.1630824492721388 CCSD energy converged to within 0.10D-07 is -109.163082449272 Final 2-norm of the CC vector function: 2.51003063D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7830412909 Total RSTAR energy: -109.2169067440 Total CCSD energy: -109.1630824493 +--------------------------------------------+ ! 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 0.4128360460 11.2338402641 2 0.4797814775 13.0555181210 3 0.5582281899 15.1901617516 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.750246403247118 @@ 1 2 -108.683300971775367 @@ 1 3 -108.604854259393960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5585 % Double Excitation Contribution : 99.4415 % ||T1||/||T2|| : 0.0749 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 | | 0.045024 | | 3 3 | 1 1 | 13 | | 0.045025 | | 5 5 | 1 1 | 15 | | -0.030258 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.388332 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.388333 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.014946 Printed all double excitations greater than 0.199441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0555 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 | 0.284421 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568856 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284420 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284424 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568858 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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 : 15.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1226 % Double Excitation Contribution : 99.8774 % ||T1||/||T2|| : 0.0350 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 | | -0.023326 | | 2 2 | 2 1 | 12 | | 0.007894 | | 3 3 | 1 1 | 13 | | 0.023326 | | 3 3 | 2 1 | 14 | | -0.007894 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.691521 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.691521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.007004 Printed all double excitations greater than 0.199877 -------------------------- 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4117250853 11.2036094852 2 0.6094346181 16.5835595429 3 0.6137835365 16.7018996327 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.751357363962185 @@ 1 2 -108.553647831210924 @@ 1 3 -108.549298912800737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1254 % Double Excitation Contribution (+/-): 0.0470 % / 99.8275 % ||T1||/||T2|| : 0.0354 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 | | -0.024320 | | 3 3 | 1 1 | 13 | | 0.024320 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.007083 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5810 % Double Excitation Contribution (+/-): 7.2550 % / 86.1640 % ||T1||/||T2|| : 0.2654 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 | | 0.173141 | | 2 2 | 2 1 | 12 | | -0.053561 | | 3 3 | 1 1 | 13 | | -0.173141 | | 3 3 | 2 1 | 14 | | 0.053561 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.893576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.051307 Printed all double excitations greater than 0.193307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6267 % Double Excitation Contribution (+/-): 83.2678 % / 10.1055 % ||T1||/||T2|| : 0.2664 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 | | 0.146495 | | 3 3 | 1 1 | 13 | | 0.146495 | | 5 5 | 1 1 | 15 | | 0.136090 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.195556 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.195556 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.871181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.051485 Printed all double excitations greater than 0.193260 ******************************************************************************* -------------------------- 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 2 6.47049337D-01 8.29721349D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.47049337D-01-8.29721349D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.44033828 2 0.64704934 3 0.64704934 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00829721 3 -0.00829721 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4349774097 11.8363374177 2 0.5698867981 15.5074086196 3 0.6081857234 16.5495753898 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.728105039582488 @@ 2 2 -108.593195651162105 @@ 2 3 -108.554896725897663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5298 % Double Excitation Contribution : 45.4702 % ||T1||/||T2|| : 1.0951 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 | | 0.731337 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.512737 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.184514 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.335042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.147689 Printed all double excitations greater than 0.134863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8604 % Double Excitation Contribution : 65.1396 % ||T1||/||T2|| : 0.7316 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 | | 0.586112 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.290903 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.371280 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.596492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.118085 Printed all double excitations greater than 0.161418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5207 % Double Excitation Contribution : 90.4793 % ||T1||/||T2|| : 0.3244 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 | | 0.301445 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.493803 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.212745 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.752368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.061711 Printed all double excitations greater than 0.190241 ******************************************************************************* -------------------------- 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 0.3830644423 10.4237137166 2 0.4663025053 12.6887366300 3 0.5283419072 14.3769146305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.780018006972071 @@ 2 2 -108.696779943964714 @@ 2 3 -108.634740542092999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7772 % Double Excitation Contribution (+/-): 0.1151 % / 4.1076 % ||T1||/||T2|| : 4.7625 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 | | 0.971128 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.044388 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051715 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.128844 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.094025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5918 % Double Excitation Contribution (+/-): 13.7607 % / 84.6475 % ||T1||/||T2|| : 0.1272 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 | | -0.097421 | | 2 1 | 2 2 | 4 | | 0.028514 | | 6 5 | 1 1 | 11 | | -0.062833 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.611685 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.362651 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.654166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.025233 Printed all double excitations greater than 0.198402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7178 % Double Excitation Contribution (+/-): 37.8568 % / 48.4253 % ||T1||/||T2|| : 0.3987 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 | | 0.366413 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.604370 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.524086 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.426278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.074075 Printed all double excitations greater than 0.185776 ******************************************************************************* -------------------------- 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 2 6.47048939D-01 8.30057210D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.47048939D-01-8.30057210D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.44033837 2 0.64704894 3 0.64704894 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00830057 3 -0.00830057 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4349774097 11.8363374191 2 0.5698867976 15.5074086063 3 0.6081857233 16.5495753870 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.728105039532650 @@ 3 2 -108.593195651648571 @@ 3 3 -108.554896725997651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.5298 % Double Excitation Contribution : 45.4702 % ||T1||/||T2|| : 1.0951 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 | | 0.731337 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.184514 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.512738 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.335041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.147689 Printed all double excitations greater than 0.134863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.8604 % Double Excitation Contribution : 65.1396 % ||T1||/||T2|| : 0.7316 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 | | 0.586112 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.290935 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.596460 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.371312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.118085 Printed all double excitations greater than 0.161418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5207 % Double Excitation Contribution : 90.4793 % ||T1||/||T2|| : 0.3244 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 | | 0.301445 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.212680 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493739 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.752432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.061711 Printed all double excitations greater than 0.190241 ******************************************************************************* -------------------------- 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 0.3830644556 10.4237140783 2 0.4663024959 12.6887363738 3 0.5283419364 14.3769154244 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.780017993679408 @@ 3 2 -108.696779953379888 @@ 3 3 -108.634740512916721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7772 % Double Excitation Contribution (+/-): 0.1151 % / 4.1076 % ||T1||/||T2|| : 4.7625 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 | | 0.971128 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.128841 | | 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.044388 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051717 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.094028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195732 Printed all double excitations greater than 0.041099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5919 % Double Excitation Contribution (+/-): 13.7608 % / 84.6474 % ||T1||/||T2|| : 0.1272 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 | | -0.097422 | | 3 1 | 2 2 | 4 | | 0.028513 | | 7 5 | 1 1 | 11 | | -0.062836 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.611839 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.362651 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.654011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.025234 Printed all double excitations greater than 0.198402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7180 % Double Excitation Contribution (+/-): 37.8568 % / 48.4253 % ||T1||/||T2|| : 0.3987 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 | | 0.366414 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.523654 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.604369 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.426709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.074076 Printed all double excitations greater than 0.185776 ******************************************************************************* -------------------------- 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 0.4797813190 13.0555138071 2 0.5582282257 15.1901627264 3 0.5716390977 15.5550911170 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.683301130307783 @@ 4 2 -108.604854223569419 @@ 4 3 -108.591443351571755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0555 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 | 0.494339 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494338 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494339 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 15.1902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0623 % Double Excitation Contribution : 99.9377 % ||T1||/||T2|| : 0.0250 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 | | -0.016629 | | 2 3 | 2 1 | 6 | | 0.005630 | | 3 2 | 1 1 | 3 | | -0.016629 | | 3 2 | 2 1 | 4 | | 0.005630 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.465114 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520874 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.520874 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.465114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.004993 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4481 % Double Excitation Contribution : 97.5519 % ||T1||/||T2|| : 0.1584 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 | | 0.104939 | | 2 3 | 2 1 | 6 | | -0.034491 | | 3 2 | 1 1 | 3 | | 0.104939 | | 3 2 | 2 1 | 4 | | -0.034491 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.269733 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.477683 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.437161 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.437161 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.477684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.031293 Printed all double excitations greater than 0.197537 ******************************************************************************* -------------------------- 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 0.4117250886 11.2036095742 2 0.4711885113 12.8216916151 3 0.5787219501 15.7478253337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.751357360692197 @@ 4 2 -108.691893938016406 @@ 4 3 -108.584360499218036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1254 % Double Excitation Contribution (+/-): 0.0470 % / 99.8275 % ||T1||/||T2|| : 0.0354 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 | | 0.024319 | | 3 2 | 1 1 | 3 | | 0.024320 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.488318 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495919 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495919 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.488318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.007083 Printed all double excitations greater than 0.199875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4491 % Double Excitation Contribution (+/-): 0.1149 % / 99.4359 % ||T1||/||T2|| : 0.0672 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 | | -0.045762 | | 3 2 | 1 1 | 3 | | 0.045762 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.480296 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.501288 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.501286 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.480296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.013403 Printed all double excitations greater than 0.199550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2190 % Double Excitation Contribution (+/-): 2.2473 % / 95.5337 % ||T1||/||T2|| : 0.1506 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 | | -0.099217 | | 2 3 | 2 1 | 6 | | 0.035369 | | 3 2 | 1 1 | 3 | | 0.099215 | | 3 2 | 2 1 | 4 | | -0.035372 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.788886 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.251356 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.260424 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.260439 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.251371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.029792 Printed all double excitations greater than 0.197769 ******************************************************************************* -------------------------- 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 0.2550808746 6.9411036838 2 0.4303488154 11.7103869605 3 0.7002563735 19.0549452250 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.908001574657206 @@ 5 2 -108.732733633857947 @@ 5 3 -108.462826075764440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2206 % Double Excitation Contribution : 3.7794 % ||T1||/||T2|| : 5.0457 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 | | 0.690159 | | 7 3 | 1 1 | 16 | | -0.690159 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040341 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.060457 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.060457 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040341 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.050532 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.057515 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.050532 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.057515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4972 % Double Excitation Contribution : 3.5028 % ||T1||/||T2|| : 5.2487 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 | | -0.548186 | | 6 2 | 1 1 | 13 | | 0.557891 | | 7 3 | 1 1 | 16 | | 0.557891 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.040830 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.045754 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.045754 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.054193 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.054193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.196466 Printed all double excitations greater than 0.037431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7104 % Double Excitation Contribution : 7.2896 % ||T1||/||T2|| : 3.5663 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 | | 0.806091 | | 6 2 | 1 1 | 13 | | 0.314019 | | 7 3 | 1 1 | 16 | | 0.314019 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.058257 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.067782 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.094060 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.094060 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075387 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.074409 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075387 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.074409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.053998 ******************************************************************************* -------------------------- 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 0.1214994412 3.3061679765 2 0.1834560238 4.9920923490 3 0.5025910565 13.6761983386 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.041583008046302 @@ 5 2 -108.979626425479978 @@ 5 3 -108.660491392784095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5023 % Double Excitation Contribution (+/-): 0.1420 % / 0.3557 % ||T1||/||T2|| : 14.1400 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 | | 0.697967 | | 7 3 | 1 1 | 16 | | 0.697967 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014687 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.014109 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4379 % Double Excitation Contribution (+/-): 0.0775 % / 0.4846 % ||T1||/||T2|| : 13.3006 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 | | -0.700103 | | 7 3 | 1 1 | 16 | | 0.700103 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.018038 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.018038 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015369 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5275 % Double Excitation Contribution (+/-): 0.2045 % / 1.2680 % ||T1||/||T2|| : 8.1799 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 | | 0.968513 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.042271 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.042271 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.035732 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.035732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.024270 ******************************************************************************* -------------------------- 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 0.2441172642 6.6427686698 2 0.5674300278 15.4405564997 3 0.7055867184 19.1999912890 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.918965185022358 @@ 6 2 -108.595652421435815 @@ 6 3 -108.457495730827631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2923 % Double Excitation Contribution : 5.7077 % ||T1||/||T2|| : 4.0645 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 | | 0.965287 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066447 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.144189 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.085135 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1237 % Double Excitation Contribution : 4.8763 % ||T1||/||T2|| : 4.4167 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 | | 0.950408 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.112192 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195063 Printed all double excitations greater than 0.044165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0484 % Double Excitation Contribution : 53.9516 % ||T1||/||T2|| : 0.9239 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 | | -0.155210 | | 6 1 | 1 1 | 1 | | 0.639120 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.541784 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.187492 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.402172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.135718 Printed all double excitations greater than 0.146904 ******************************************************************************* -------------------------- 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 0.1972861226 5.3684284805 2 0.5133068865 13.9677909073 3 0.6898023576 18.7704769822 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.965796326705203 @@ 6 2 -108.649775562729488 @@ 6 3 -108.473280091650963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7953 % Double Excitation Contribution (+/-): 0.2012 % / 1.0035 % ||T1||/||T2|| : 9.0558 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 | | 0.986752 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033275 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023512 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.050982 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.024431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0311 % Double Excitation Contribution (+/-): 0.1031 % / 0.8657 % ||T1||/||T2|| : 10.1101 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 | | 0.963509 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.039471 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020814 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.6525 % Double Excitation Contribution (+/-): 6.7679 % / 50.5796 % ||T1||/||T2|| : 0.8624 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 | | 0.635250 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.398318 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.250689 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.548659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.130618 Printed all double excitations greater than 0.151456 ******************************************************************************* -------------------------- 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 0.2441172642 6.6427686698 2 0.5674300278 15.4405564997 3 0.7055867184 19.1999912890 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.918965185022358 @@ 7 2 -108.595652421435815 @@ 7 3 -108.457495730827631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2923 % Double Excitation Contribution : 5.7077 % ||T1||/||T2|| : 4.0645 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 | | 0.965287 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.066447 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.085135 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.144189 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194208 Printed all double excitations greater than 0.047782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1237 % Double Excitation Contribution : 4.8763 % ||T1||/||T2|| : 4.4167 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 | | 0.950408 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.112192 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.066780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.195063 Printed all double excitations greater than 0.044165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0484 % Double Excitation Contribution : 53.9516 % ||T1||/||T2|| : 0.9239 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 | | -0.155210 | | 7 1 | 1 1 | 1 | | 0.639120 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.187492 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.541784 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.402172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.135718 Printed all double excitations greater than 0.146904 ******************************************************************************* -------------------------- 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 0.1972861226 5.3684284805 2 0.5133068865 13.9677909073 3 0.6898023576 18.7704769822 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.965796326705217 @@ 7 2 -108.649775562729488 @@ 7 3 -108.473280091650963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7953 % Double Excitation Contribution (+/-): 0.2012 % / 1.0035 % ||T1||/||T2|| : 9.0558 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 | | 0.986752 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.024431 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.050982 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023512 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.021952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0311 % Double Excitation Contribution (+/-): 0.1031 % / 0.8657 % ||T1||/||T2|| : 10.1101 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 | | 0.963509 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.039471 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020814 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.033216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.199029 Printed all double excitations greater than 0.019686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.6525 % Double Excitation Contribution (+/-): 6.7679 % / 50.5796 % ||T1||/||T2|| : 0.8624 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 | | 0.635250 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.250689 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.398318 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.548659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.130618 Printed all double excitations greater than 0.151456 ******************************************************************************* -------------------------- 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 0.2346073657 6.3839911678 2 0.2550811057 6.9411099712 3 0.9386455477 25.5418446350 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.928475083525512 @@ 8 2 -108.908001343597476 @@ 8 3 -108.224436901587623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6063 % Double Excitation Contribution : 2.3937 % ||T1||/||T2|| : 6.3857 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 | | -0.694685 | | 7 2 | 1 1 | 3 | | 0.694684 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.031968 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.031969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2205 % Double Excitation Contribution : 3.7795 % ||T1||/||T2|| : 5.0457 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 | | 0.690161 | | 7 2 | 1 1 | 3 | | 0.690158 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.050553 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.057511 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.050552 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.057511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0826 % Double Excitation Contribution : 99.9174 % ||T1||/||T2|| : 0.0287 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 | | -0.014720 | | 6 3 | 2 1 | 7 | | 0.013805 | | 7 2 | 1 1 | 3 | | 0.014720 | | 7 2 | 2 1 | 4 | | -0.013803 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.682149 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.682148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.005747 Printed all double excitations greater than 0.199917 ******************************************************************************* -------------------------- 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 0.1834559470 4.9920902583 2 0.2198472022 5.9823466852 3 0.7507773346 20.4296905068 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.979626502312541 @@ 8 2 -108.943235247121251 @@ 8 3 -108.412305114712169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4379 % Double Excitation Contribution (+/-): 0.0775 % / 0.4846 % ||T1||/||T2|| : 13.3006 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 | | 0.700105 | | 7 2 | 1 1 | 3 | | 0.700102 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015365 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.199437 Printed all double excitations greater than 0.014995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0378 % Double Excitation Contribution (+/-): 0.0957 % / 0.8665 % ||T1||/||T2|| : 10.1452 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 | | 0.699687 | | 7 2 | 1 1 | 3 | | -0.699686 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.025107 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028751 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.025107 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4297 % Double Excitation Contribution (+/-): 0.3422 % / 98.2282 % ||T1||/||T2|| : 0.1204 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 | | 0.050221 | | 8 1 | 1 2 | 2 | | -0.107561 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690358 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.023914 Printed all double excitations greater than 0.198565 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 : -109.1630824492721388 Iter. 1: Coupled cluster CC3 energy : -109.1945233233744403 Iter. 2: Coupled cluster CC3 energy : -109.1874788246905297 Iter. 3: Coupled cluster CC3 energy : -109.1886107228698251 Iter. 4: Coupled cluster CC3 energy : -109.1888453826876173 Iter. 5: Coupled cluster CC3 energy : -109.1889579111488189 Iter. 6: Coupled cluster CC3 energy : -109.1890077341790004 Iter. 7: Coupled cluster CC3 energy : -109.1890242690916040 Iter. 8: Coupled cluster CC3 energy : -109.1890252211659629 Iter. 9: Coupled cluster CC3 energy : -109.1890254212854927 Iter. 10: Coupled cluster CC3 energy : -109.1890253967762732 Iter. 11: Coupled cluster CC3 energy : -109.1890254776081832 Iter. 12: Coupled cluster CC3 energy : -109.1890254897559629 Iter. 13: Coupled cluster CC3 energy : -109.1890255069997409 Iter. 14: Coupled cluster CC3 energy : -109.1890255101564406 CC3 energy converged to within 0.10D-07 is -109.189025510156 Final 2-norm of the CC vector function: 2.49378940D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7830412909 Total RSTAR energy: -109.1630824493 Total CC3 energy: -109.1890255102 +--------------------------------------------+ ! 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= 0.558228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3497022109 9.5158812191 2 0.4258149283 11.5870136169 3 0.4864928919 13.2381449977 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.839323299286391 @@ 1 2 -108.763210581835011 @@ 1 3 -108.702532618226982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4051 % Double Excitation Contribution : 99.5949 % ||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 | | 0.039799 | | 2 2 | 2 1 | 12 | | -0.013526 | | 3 3 | 1 1 | 13 | | 0.039799 | | 3 3 | 2 1 | 14 | | -0.013526 | | 5 5 | 1 1 | 15 | | -0.017909 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385643 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385643 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012730 Printed all double excitations greater than 0.199594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5870 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 | 0.284424 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568858 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284424 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284428 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568863 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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 : 13.2381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0791 % Double Excitation Contribution : 99.9209 % ||T1||/||T2|| : 0.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.015038 | | 2 2 | 1 1 | 11 | | 0.015386 | | 2 2 | 2 1 | 12 | | -0.006569 | | 3 3 | 1 1 | 13 | | -0.015386 | | 3 3 | 2 1 | 14 | | 0.006569 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.269954 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.269954 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.611071 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.611071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.005626 Printed all double excitations greater than 0.199921 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= 0.486493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351490 9.564535 2 0.427401 11.630175 3 0.489040 13.307456 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= 0.489040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.351430 9.562904 2 0.427346 11.628679 3 0.488955 13.305131 Converged root to diff. 0.000085 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.700070932825710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4094 % Double Excitation Contribution : 99.5906 % ||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 | | 0.039970 | | 2 2 | 2 1 | 12 | | -0.013565 | | 3 3 | 1 1 | 13 | | 0.039970 | | 3 3 | 2 1 | 14 | | -0.013565 | | 5 5 | 1 1 | 15 | | -0.018288 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385702 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385702 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012797 Printed all double excitations greater than 0.199590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6287 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 | 0.284427 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568852 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284427 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284427 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568848 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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 : 13.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0728 % Double Excitation Contribution : 99.9272 % ||T1||/||T2|| : 0.0270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | -0.014349 | | 2 2 | 1 1 | 11 | | 0.014802 | | 2 2 | 2 1 | 12 | | -0.006261 | | 3 3 | 1 1 | 13 | | -0.014802 | | 3 3 | 2 1 | 14 | | 0.006261 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.256606 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.256606 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.618297 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.618297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9471 Printed all single excitations greater than 0.005397 Printed all double excitations greater than 0.199927 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= 0.427346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352911 9.603191 2 0.428656 11.664328 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= 0.428656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352881 9.602383 2 0.428629 11.663586 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.760396586035938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4126 % Double Excitation Contribution : 99.5874 % ||T1||/||T2|| : 0.0644 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 | | 0.040099 | | 2 2 | 2 1 | 12 | | -0.013596 | | 3 3 | 1 1 | 13 | | 0.040099 | | 3 3 | 2 1 | 14 | | -0.013596 | | 5 5 | 1 1 | 15 | | -0.018558 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385741 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385741 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012847 Printed all double excitations greater than 0.199587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6636 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 | 0.284426 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.568848 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.284426 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.284426 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.568844 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.284426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 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= 0.352881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354620 9.649695 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354582 9.648669 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.834443429725326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4166 % Double Excitation Contribution : 99.5834 % ||T1||/||T2|| : 0.0647 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 | | 0.040253 | | 2 2 | 2 1 | 12 | | -0.013633 | | 3 3 | 1 1 | 13 | | 0.040253 | | 3 3 | 2 1 | 14 | | -0.013633 | | 5 5 | 1 1 | 15 | | -0.018943 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.385786 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.385786 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.781004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.012909 Printed all double excitations greater than 0.199583 -------------------------- 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= 0.613784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3509280653 9.5492384138 2 0.5332889468 14.5115304255 3 0.5341585804 14.5351943608 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.838097444897187 @@ 1 2 -108.655736563386768 @@ 1 3 -108.654866929737878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1130 % Double Excitation Contribution (+/-): 0.0463 % / 99.8407 % ||T1||/||T2|| : 0.0336 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 | | -0.023140 | | 3 3 | 1 1 | 13 | | 0.023140 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006724 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6090 % Double Excitation Contribution (+/-): 86.5285 % / 10.8625 % ||T1||/||T2|| : 0.1637 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 | | 0.078264 | | 2 2 | 2 1 | 12 | | -0.032726 | | 3 3 | 1 1 | 13 | | 0.078264 | | 3 3 | 2 1 | 14 | | -0.032726 | | 5 5 | 1 1 | 15 | | 0.104622 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204471 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204471 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.032305 Printed all double excitations greater than 0.197374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9215 % Double Excitation Contribution (+/-): 7.7723 % / 89.3062 % ||T1||/||T2|| : 0.1735 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 | | 0.112385 | | 2 2 | 2 1 | 12 | | -0.044066 | | 3 3 | 1 1 | 13 | | -0.112385 | | 3 3 | 2 1 | 14 | | 0.044066 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.909546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9254 Printed all single excitations greater than 0.034185 Printed all double excitations greater than 0.197057 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= 0.534159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352913 9.603264 2 0.536039 14.586367 3 0.536715 14.604761 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= 0.536715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352851 9.601568 2 0.535954 14.584059 3 0.536642 14.602782 Converged root to diff. 0.000073 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.652383141153464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1135 % Double Excitation Contribution (+/-): 0.0462 % / 99.8403 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.023183 | | 3 3 | 1 1 | 13 | | 0.023183 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006737 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6930 % Double Excitation Contribution (+/-): 86.4588 % / 10.8482 % ||T1||/||T2|| : 0.1664 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 | | 0.080412 | | 2 2 | 2 1 | 12 | | -0.032982 | | 3 3 | 1 1 | 13 | | 0.080412 | | 3 3 | 2 1 | 14 | | -0.032982 | | 5 5 | 1 1 | 15 | | 0.105161 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204323 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204323 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.032821 Printed all double excitations greater than 0.197289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0213 % Double Excitation Contribution (+/-): 7.7564 % / 89.2223 % ||T1||/||T2|| : 0.1765 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 | | 0.114479 | | 2 2 | 2 1 | 12 | | -0.044334 | | 3 3 | 1 1 | 13 | | -0.114479 | | 3 3 | 2 1 | 14 | | 0.044334 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.909170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.034764 Printed all double excitations greater than 0.196956 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= 0.535954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352870 9.602073 2 0.535978 14.584705 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.653047446995302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1135 % Double Excitation Contribution (+/-): 0.0462 % / 99.8403 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.023183 | | 3 3 | 1 1 | 13 | | 0.023183 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006737 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6930 % Double Excitation Contribution (+/-): 86.4588 % / 10.8482 % ||T1||/||T2|| : 0.1664 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 | | 0.080412 | | 2 2 | 2 1 | 12 | | -0.032982 | | 3 3 | 1 1 | 13 | | 0.080412 | | 3 3 | 2 1 | 14 | | -0.032982 | | 5 5 | 1 1 | 15 | | 0.105161 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.204323 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.204323 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.885348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.032821 Printed all double excitations greater than 0.197289 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357074 9.716483 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356983 9.713991 Converged root to diff. 0.000092 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.832042910239821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1142 % Double Excitation Contribution (+/-): 0.0462 % / 99.8397 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.023257 | | 3 3 | 1 1 | 13 | | 0.023257 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.984363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006757 Printed all double excitations greater than 0.199886 ******************************************************************************* -------------------------- 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= 0.608186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3828295755 10.4173226645 2 0.5065691048 13.7844465389 3 0.5360571453 14.5868569388 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.806195934705897 @@ 2 2 -108.682456405383817 @@ 2 3 -108.652968364873374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8932 % Double Excitation Contribution : 73.1068 % ||T1||/||T2|| : 0.6065 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 | | 0.511737 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.637721 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216378 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.483794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.103717 Printed all double excitations greater than 0.171005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7124 % Double Excitation Contribution : 77.2876 % ||T1||/||T2|| : 0.5421 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 | | 0.472098 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210192 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.704982 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.425326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.095315 Printed all double excitations greater than 0.175827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5158 % Double Excitation Contribution : 56.4842 % ||T1||/||T2|| : 0.8777 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 | | 0.654371 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.357117 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.297584 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.496580 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.157344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.131933 Printed all double excitations greater than 0.150312 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= 0.536057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385001 10.476411 2 0.470111 12.792365 3 0.508755 13.843934 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= 0.508755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385784 10.497720 2 0.471065 12.818334 3 0.509548 13.865496 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= 0.509548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385760 10.497061 2 0.471038 12.817585 3 0.509529 13.864982 Converged root to diff. 0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.679496772207500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8829 % Double Excitation Contribution : 72.1171 % ||T1||/||T2|| : 0.6218 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 | | 0.521199 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.633904 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.215294 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.479129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.105609 Printed all double excitations greater than 0.169844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 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 | | 0.012443 | | 4 3 | 1 1 | 10 | | 0.012443 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493563 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493564 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493563 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003519 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5574 % Double Excitation Contribution : 75.4426 % ||T1||/||T2|| : 0.5705 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 | | 0.491108 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.187397 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.690675 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.435940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.099111 Printed all double excitations greater than 0.173715 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= 0.471038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386825 10.526043 2 0.472351 12.853326 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= 0.472351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386788 10.525046 2 0.472307 12.852121 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.716718735250979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2415 % Double Excitation Contribution : 71.7585 % ||T1||/||T2|| : 0.6273 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 | | 0.524585 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.632476 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.214892 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.477462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.106286 Printed all double excitations greater than 0.169421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 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 | | 0.012460 | | 4 3 | 1 1 | 10 | | 0.012460 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493537 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.493537 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.493538 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.493538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003524 Printed all double excitations greater than 0.199969 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389047 10.586506 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388990 10.584962 Converged root to diff. 0.000057 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.800035318580541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0067 % Double Excitation Contribution : 70.9933 % ||T1||/||T2|| : 0.6392 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 | | 0.531739 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.629525 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.214130 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.473720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.107716 Printed all double excitations greater than 0.168515 ******************************************************************************* -------------------------- 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= 0.528342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3671404343 9.9903994169 2 0.3845093929 10.4630328215 3 0.4446246767 12.0988529059 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.821885075850915 @@ 2 2 -108.804516117296032 @@ 2 3 -108.744400833493742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1209 % Double Excitation Contribution (+/-): 0.1700 % / 18.7091 % ||T1||/||T2|| : 2.0729 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 | | 0.893556 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.220174 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.335554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.180134 Printed all double excitations greater than 0.086900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2555 % Double Excitation Contribution (+/-): 18.4253 % / 66.3192 % ||T1||/||T2|| : 0.4243 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 | | -0.377918 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.595898 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.421400 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.217955 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.477069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.078117 Printed all double excitations greater than 0.184114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9783 % Double Excitation Contribution (+/-): 22.7692 % / 25.2524 % ||T1||/||T2|| : 1.0404 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 | | 0.715065 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.470349 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.313264 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.355659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.144192 Printed all double excitations greater than 0.138595 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= 0.444625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368577 10.029483 2 0.387351 10.540349 3 0.447273 12.170917 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= 0.447273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368541 10.028515 2 0.387267 10.538059 3 0.447192 12.168710 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.741833614352743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6962 % Double Excitation Contribution (+/-): 0.1530 % / 17.1508 % ||T1||/||T2|| : 2.1861 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 | | 0.902242 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.217910 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.317151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.181875 Printed all double excitations greater than 0.083196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2951 % Double Excitation Contribution (+/-): 18.1433 % / 68.5616 % ||T1||/||T2|| : 0.3916 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 | | -0.076910 | | 6 5 | 1 1 | 11 | | -0.351024 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.601658 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.418075 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.203715 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.498191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.072925 Printed all double excitations greater than 0.186231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.7678 % Double Excitation Contribution (+/-): 23.6825 % / 26.5496 % ||T1||/||T2|| : 0.9954 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 | | 0.699692 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.479680 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.327256 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.362403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.141093 Printed all double excitations greater than 0.141749 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= 0.387267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369468 10.053722 2 0.389198 10.590609 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= 0.389198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369457 10.053430 2 0.389142 10.589081 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.799883936926165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6651 % Double Excitation Contribution (+/-): 0.1455 % / 16.1893 % ||T1||/||T2|| : 2.2632 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 | | 0.907544 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.215993 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.305273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.182937 Printed all double excitations greater than 0.080833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1189 % Double Excitation Contribution (+/-): 17.9282 % / 69.9529 % ||T1||/||T2|| : 0.3713 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 | | -0.078028 | | 6 5 | 1 1 | 11 | | -0.333841 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.604912 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.415529 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.194458 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.511171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.069624 Printed all double excitations greater than 0.187490 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369731 10.060894 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369730 10.060861 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.819295667076858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9568 % Double Excitation Contribution (+/-): 0.1430 % / 15.9002 % ||T1||/||T2|| : 2.2876 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 | | 0.909133 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.215530 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.301547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.183256 Printed all double excitations greater than 0.080108 ******************************************************************************* -------------------------- 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= 0.608186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3828295752 10.4173226579 2 0.5065690105 13.7844439732 3 0.5360584017 14.5868911265 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.806195934949557 @@ 3 2 -108.682456499671133 @@ 3 3 -108.652967108497890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.8932 % Double Excitation Contribution : 73.1068 % ||T1||/||T2|| : 0.6065 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 | | 0.511737 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216378 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.637720 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.483794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.103717 Printed all double excitations greater than 0.171005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7126 % Double Excitation Contribution : 77.2874 % ||T1||/||T2|| : 0.5421 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 | | 0.472101 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.210153 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.425287 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.705020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.095316 Printed all double excitations greater than 0.175826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.5177 % Double Excitation Contribution : 56.4823 % ||T1||/||T2|| : 0.8778 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 | | 0.654385 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.297240 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.356786 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.157692 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.496888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.131936 Printed all double excitations greater than 0.150309 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= 0.536058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385001 10.476403 2 0.470111 12.792364 3 0.508755 13.843930 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= 0.508755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385784 10.497720 2 0.471065 12.818334 3 0.509548 13.865496 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= 0.509548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385760 10.497060 2 0.471038 12.817585 3 0.509529 13.864982 Converged root to diff. 0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.679496777528470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.8829 % Double Excitation Contribution : 72.1171 % ||T1||/||T2|| : 0.6218 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 | | 0.521199 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.215294 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.633904 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.479129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.105609 Printed all double excitations greater than 0.169844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 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 | | 0.012443 | | 4 2 | 1 1 | 5 | | -0.012443 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493562 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493564 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493564 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003519 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5575 % Double Excitation Contribution : 75.4425 % ||T1||/||T2|| : 0.5705 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 | | 0.491108 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.187397 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.435940 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.690675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.099111 Printed all double excitations greater than 0.173715 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= 0.471038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386825 10.526043 2 0.472351 12.853326 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= 0.472351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386788 10.525046 2 0.472307 12.852121 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.716718735278221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2415 % Double Excitation Contribution : 71.7585 % ||T1||/||T2|| : 0.6273 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 | | 0.524585 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.214892 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.632476 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.477462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.106286 Printed all double excitations greater than 0.169421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||T1||/||T2|| : 0.0176 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 | | 0.012460 | | 4 2 | 1 1 | 5 | | -0.012460 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493537 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.493538 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.493538 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.493537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003524 Printed all double excitations greater than 0.199969 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389047 10.586506 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388990 10.584962 Converged root to diff. 0.000057 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.800035318566430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.0067 % Double Excitation Contribution : 70.9933 % ||T1||/||T2|| : 0.6392 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 | | 0.531739 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.214130 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.629525 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.107716 Printed all double excitations greater than 0.168515 ******************************************************************************* -------------------------- 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= 0.528342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3671404153 9.9903988995 2 0.3845093944 10.4630328627 3 0.4446246432 12.0988519954 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.821885094865024 @@ 3 2 -108.804516115781993 @@ 3 3 -108.744400866955289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1209 % Double Excitation Contribution (+/-): 0.1700 % / 18.7091 % ||T1||/||T2|| : 2.0729 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 | | 0.893556 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.220156 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.335572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.180134 Printed all double excitations greater than 0.086900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.2553 % Double Excitation Contribution (+/-): 18.4253 % / 66.3194 % ||T1||/||T2|| : 0.4243 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 | | -0.377915 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.217854 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.595998 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.421400 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.476971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.078116 Printed all double excitations greater than 0.184114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9783 % Double Excitation Contribution (+/-): 22.7692 % / 25.2525 % ||T1||/||T2|| : 1.0404 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 | | 0.715065 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.312886 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.470350 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.356038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.144192 Printed all double excitations greater than 0.138595 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= 0.444625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368577 10.029483 2 0.387351 10.540349 3 0.447273 12.170917 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= 0.447273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368541 10.028515 2 0.387267 10.538060 3 0.447192 12.168711 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.741833584050596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6962 % Double Excitation Contribution (+/-): 0.1530 % / 17.1508 % ||T1||/||T2|| : 2.1861 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 | | 0.902242 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.217906 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.317154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.181875 Printed all double excitations greater than 0.083196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2953 % Double Excitation Contribution (+/-): 18.1433 % / 68.5614 % ||T1||/||T2|| : 0.3916 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 | | -0.076910 | | 7 5 | 1 1 | 11 | | -0.351027 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.203656 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.601717 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.418075 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.498130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.072925 Printed all double excitations greater than 0.186231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.7679 % Double Excitation Contribution (+/-): 23.6825 % / 26.5495 % ||T1||/||T2|| : 0.9954 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 | | 0.699693 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.326812 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.479680 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.362847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.141093 Printed all double excitations greater than 0.141749 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= 0.387267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369468 10.053722 2 0.389198 10.590609 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= 0.389198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369457 10.053430 2 0.389142 10.589081 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.799883937171899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.6651 % Double Excitation Contribution (+/-): 0.1455 % / 16.1893 % ||T1||/||T2|| : 2.2632 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 | | 0.907544 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215999 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.305266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.182937 Printed all double excitations greater than 0.080833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1189 % Double Excitation Contribution (+/-): 17.9282 % / 69.9529 % ||T1||/||T2|| : 0.3713 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 | | -0.078028 | | 7 5 | 1 1 | 11 | | -0.333841 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.194448 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.604922 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.415529 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.511161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.069624 Printed all double excitations greater than 0.187490 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369731 10.060894 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369730 10.060861 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.819295666940121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9568 % Double Excitation Contribution (+/-): 0.1430 % / 15.9002 % ||T1||/||T2|| : 2.2876 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 | | 0.909133 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.215529 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.301548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.183256 Printed all double excitations greater than 0.080108 ******************************************************************************* -------------------------- 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= 0.571639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4255113765 11.5787535514 2 0.4859956782 13.2246151243 3 0.5059883024 13.7686421032 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.763514133665524 @@ 4 2 -108.703029831940498 @@ 4 3 -108.683037207726272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5788 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 | 0.494350 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494350 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494350 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 13.2246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0411 % Double Excitation Contribution : 99.9589 % ||T1||/||T2|| : 0.0203 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 | | 0.011078 | | 2 3 | 2 1 | 6 | | -0.004740 | | 3 2 | 1 1 | 3 | | 0.011078 | | 3 2 | 2 1 | 4 | | -0.004740 | | 4 1 | 1 2 | 2 | | 0.010847 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.389553 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.560257 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.311024 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.311024 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.560257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.004053 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6720 % Double Excitation Contribution : 99.3280 % ||T1||/||T2|| : 0.0823 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 | | 0.052998 | | 2 3 | 2 1 | 6 | | -0.020130 | | 3 2 | 1 1 | 3 | | 0.052998 | | 3 2 | 2 1 | 4 | | -0.020130 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.579771 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.548133 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.548133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.016396 Printed all double excitations greater than 0.199327 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= 0.505988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426977 11.618633 2 0.488366 13.289127 3 0.507859 13.819539 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= 0.507859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.426936 11.617516 2 0.488301 13.287355 3 0.507806 13.818111 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.681219243462706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6175 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 | 0.494346 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494346 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494346 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 13.2874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0382 % Double Excitation Contribution : 99.9618 % ||T1||/||T2|| : 0.0195 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 | | 0.010718 | | 2 3 | 2 1 | 6 | | -0.004543 | | 3 2 | 1 1 | 3 | | 0.010718 | | 3 2 | 2 1 | 4 | | -0.004543 | | 4 1 | 1 2 | 2 | | 0.010393 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.372013 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.561827 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.318860 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.318860 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.561827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.003909 Printed all double excitations greater than 0.199962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7161 % Double Excitation Contribution : 99.2839 % ||T1||/||T2|| : 0.0849 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 | | 0.054831 | | 2 3 | 2 1 | 6 | | -0.020705 | | 3 2 | 1 1 | 3 | | 0.054831 | | 3 2 | 2 1 | 4 | | -0.020705 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.577106 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.548070 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.548070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.016924 Printed all double excitations greater than 0.199283 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= 0.488301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427361 11.629098 2 0.488979 13.305784 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= 0.488979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.427347 11.628698 2 0.488956 13.305162 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.700069787962249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6287 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 | 0.494345 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494345 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494345 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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 : 13.3052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0378 % Double Excitation Contribution : 99.9622 % ||T1||/||T2|| : 0.0194 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 | | 0.010692 | | 2 3 | 2 1 | 6 | | -0.004522 | | 3 2 | 1 1 | 3 | | 0.010692 | | 3 2 | 2 1 | 4 | | -0.004522 | | 4 1 | 1 2 | 2 | | 0.010274 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.367195 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.562507 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.320433 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.320433 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.562507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.003889 Printed all double excitations greater than 0.199962 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.427347 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428656 11.664317 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.428656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.428628 11.663572 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.760397108133162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6636 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 | 0.494342 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.494342 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.494342 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 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= 0.578722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3518152398 9.5733796617 2 0.4037658062 10.9870264821 3 0.4873341909 13.2610379064 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.837210270335149 @@ 4 2 -108.785259704003550 @@ 4 3 -108.701691319286965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1133 % Double Excitation Contribution (+/-): 0.0463 % / 99.8405 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.023164 | | 3 2 | 1 1 | 3 | | 0.023164 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491923 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492469 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492469 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006731 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3178 % Double Excitation Contribution (+/-): 0.1427 % / 99.5395 % ||T1||/||T2|| : 0.0565 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 | | -0.038592 | | 3 2 | 1 1 | 3 | | 0.038592 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.499089 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.474534 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.474534 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.499089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.011275 Printed all double excitations greater than 0.199682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2779 % Double Excitation Contribution (+/-): 0.7301 % / 98.9920 % ||T1||/||T2|| : 0.0528 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 | | -0.034065 | | 2 3 | 2 1 | 6 | | 0.015142 | | 3 2 | 1 1 | 3 | | 0.034065 | | 3 2 | 2 1 | 4 | | -0.015142 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.919873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.010544 Printed all double excitations greater than 0.199722 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= 0.487334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354034 9.633747 2 0.406541 11.062534 3 0.491099 13.363475 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= 0.491099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353945 9.631322 2 0.406431 11.059541 3 0.490950 13.359420 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= 0.490950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353948 9.631418 2 0.406435 11.059659 3 0.490956 13.359581 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.698069932710865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1135 % Double Excitation Contribution (+/-): 0.0462 % / 99.8403 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.023186 | | 3 2 | 1 1 | 3 | | 0.023186 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491857 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492524 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492524 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006737 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3227 % Double Excitation Contribution (+/-): 0.1405 % / 99.5367 % ||T1||/||T2|| : 0.0569 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 | | -0.038881 | | 3 2 | 1 1 | 3 | | 0.038881 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.498329 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.476185 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.476185 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.498329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011362 Printed all double excitations greater than 0.199677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2931 % Double Excitation Contribution (+/-): 0.7555 % / 98.9514 % ||T1||/||T2|| : 0.0542 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 | | -0.035040 | | 2 3 | 2 1 | 6 | | 0.015414 | | 3 2 | 1 1 | 3 | | 0.035040 | | 3 2 | 2 1 | 4 | | -0.015414 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.919146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9207 Printed all single excitations greater than 0.010827 Printed all double excitations greater than 0.199707 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= 0.406435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355893 9.684342 2 0.408830 11.124820 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= 0.408830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355839 9.682876 2 0.408765 11.123054 Converged root to diff. 0.000065 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.780260777828516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1138 % Double Excitation Contribution (+/-): 0.0462 % / 99.8400 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.023223 | | 3 2 | 1 1 | 3 | | 0.023223 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491764 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492607 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492607 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006748 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3276 % Double Excitation Contribution (+/-): 0.1386 % / 99.5338 % ||T1||/||T2|| : 0.0573 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 | | -0.039161 | | 3 2 | 1 1 | 3 | | 0.039161 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.497574 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.477640 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.477640 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.497574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.011446 Printed all double excitations greater than 0.199672 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.357010 9.714727 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.357010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.356984 9.714032 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.832041378312894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1141 % Double Excitation Contribution (+/-): 0.0462 % / 99.8397 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.023254 | | 3 2 | 1 1 | 3 | | 0.023254 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491680 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.492684 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492684 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006757 Printed all double excitations greater than 0.199886 ******************************************************************************* -------------------------- 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= 0.700256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2312905615 6.2937363322 2 0.3551901763 9.6652163557 3 0.6534496688 17.7812699986 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.957734948688980 @@ 5 2 -108.833835333825803 @@ 5 3 -108.535575841392486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3257 % Double Excitation Contribution : 3.6743 % ||T1||/||T2|| : 5.1202 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 | | 0.691707 | | 7 3 | 1 1 | 16 | | -0.691707 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040622 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039199 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039199 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040622 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060969 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.065066 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.060969 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.065066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8914 % Double Excitation Contribution : 3.1086 % ||T1||/||T2|| : 5.5829 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 | | -0.377071 | | 6 2 | 1 1 | 13 | | 0.628517 | | 7 3 | 1 1 | 16 | | 0.628517 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.041837 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.041837 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062118 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9018 % Double Excitation Contribution : 9.0982 % ||T1||/||T2|| : 3.1609 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 | | 0.872834 | | 6 2 | 1 1 | 13 | | 0.224226 | | 7 3 | 1 1 | 16 | | 0.224226 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064755 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082590 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105964 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105964 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.089981 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.084620 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.089981 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.084620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.190685 Printed all double excitations greater than 0.060326 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= 0.653450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232521 6.327229 2 0.358906 9.766324 3 0.654690 17.815032 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= 0.654690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232491 6.326403 2 0.358812 9.763760 3 0.654659 17.814187 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.534366162537495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3245 % Double Excitation Contribution : 3.6755 % ||T1||/||T2|| : 5.1193 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 | | 0.691680 | | 7 3 | 1 1 | 16 | | -0.691680 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040612 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.039743 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.039743 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040612 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.060703 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064910 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.060703 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196290 Printed all double excitations greater than 0.038343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8721 % Double Excitation Contribution : 3.1279 % ||T1||/||T2|| : 5.5651 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 | | -0.383378 | | 6 2 | 1 1 | 13 | | 0.626450 | | 7 3 | 1 1 | 16 | | 0.626450 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.042086 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.042086 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.062040 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.062040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9446 % Double Excitation Contribution : 9.0554 % ||T1||/||T2|| : 3.1691 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 | | 0.871162 | | 6 2 | 1 1 | 13 | | 0.227204 | | 7 3 | 1 1 | 16 | | 0.227204 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064666 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.082281 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105719 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105719 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.089546 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.084500 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.089546 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.084500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.190730 Printed all double excitations greater than 0.060184 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= 0.358812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238759 6.496975 2 0.376189 10.236623 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= 0.376189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238452 6.488605 2 0.375388 10.214833 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= 0.375388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238466 6.488984 2 0.375422 10.215760 Converged root to diff. -0.000034 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.813603208344844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3228 % Double Excitation Contribution : 3.6772 % ||T1||/||T2|| : 5.1181 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 | | 0.691557 | | 7 3 | 1 1 | 16 | | -0.691557 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040581 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.042306 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.042306 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040581 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.059246 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.064148 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.059246 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196288 Printed all double excitations greater than 0.038352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7807 % Double Excitation Contribution : 3.2193 % ||T1||/||T2|| : 5.4830 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 | | -0.413833 | | 6 2 | 1 1 | 13 | | 0.615953 | | 7 3 | 1 1 | 16 | | 0.615953 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.043263 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.043263 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.061476 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.061476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.196754 Printed all double excitations greater than 0.035885 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240757 6.551338 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.240757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.240723 6.550399 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.948302765927778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3230 % Double Excitation Contribution : 3.6770 % ||T1||/||T2|| : 5.1182 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 | | 0.691513 | | 7 3 | 1 1 | 16 | | -0.691513 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.040551 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.043245 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.043245 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.040551 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.058685 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.063822 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.058685 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038351 ******************************************************************************* -------------------------- 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= 0.502591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1211321994 3.2961748187 2 0.1740858078 4.7371158017 3 0.4960359923 13.4978259672 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.067893310734917 @@ 5 2 -109.014939702350276 @@ 5 3 -108.692989517903754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4726 % Double Excitation Contribution (+/-): 0.1327 % / 0.3947 % ||T1||/||T2|| : 13.7335 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 | | 0.698955 | | 7 3 | 1 1 | 16 | | 0.698955 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016713 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4498 % Double Excitation Contribution (+/-): 0.0843 % / 0.4659 % ||T1||/||T2|| : 13.4446 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 | | -0.701105 | | 7 3 | 1 1 | 16 | | 0.701105 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015062 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015062 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.017017 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0597 % Double Excitation Contribution (+/-): 0.2246 % / 1.7157 % ||T1||/||T2|| : 7.1091 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 | | 0.967725 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046969 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046969 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.050749 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.050749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027859 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= 0.496036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121171 3.297231 2 0.174180 4.739682 3 0.496059 13.498460 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.692966207152566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4726 % Double Excitation Contribution (+/-): 0.1327 % / 0.3947 % ||T1||/||T2|| : 13.7334 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 | | 0.698955 | | 7 3 | 1 1 | 16 | | 0.698955 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016713 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4498 % Double Excitation Contribution (+/-): 0.0843 % / 0.4659 % ||T1||/||T2|| : 13.4446 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 | | -0.701105 | | 7 3 | 1 1 | 16 | | 0.701105 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.015062 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.015062 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.017017 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.017017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0597 % Double Excitation Contribution (+/-): 0.2246 % / 1.7157 % ||T1||/||T2|| : 7.1091 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 | | 0.967725 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.046969 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.046969 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.050749 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.050749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027859 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= 0.174180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122934 3.345200 2 0.178132 4.847228 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= 0.178132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122917 3.344737 2 0.178093 4.846152 Converged root to diff. 0.000040 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.010932678598152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4761 % Double Excitation Contribution (+/-): 0.1323 % / 0.3916 % ||T1||/||T2|| : 13.7800 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 | | 0.698842 | | 7 3 | 1 1 | 16 | | 0.698842 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016513 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4488 % Double Excitation Contribution (+/-): 0.0832 % / 0.4679 % ||T1||/||T2|| : 13.4326 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 | | -0.701000 | | 7 3 | 1 1 | 16 | | 0.701000 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014986 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014986 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016874 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014848 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123172 3.351686 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123172 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123171 3.351657 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.065854362893447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4767 % Double Excitation Contribution (+/-): 0.1321 % / 0.3912 % ||T1||/||T2|| : 13.7873 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 | | 0.698829 | | 7 3 | 1 1 | 16 | | 0.698829 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.016491 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014468 ******************************************************************************* -------------------------- 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= 0.705587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2338174528 6.3624965428 2 0.5469532706 14.8833555924 3 0.6392703202 17.3954302960 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.955208057367116 @@ 6 2 -108.642072239512530 @@ 6 3 -108.549755189991146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3044 % Double Excitation Contribution : 6.6956 % ||T1||/||T2|| : 3.7330 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 | | 0.960952 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076830 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157905 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094241 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2913 % Double Excitation Contribution : 7.7087 % ||T1||/||T2|| : 3.4601 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 | | 0.934263 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.180661 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078662 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.068085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192137 Printed all double excitations greater than 0.055529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4039 % Double Excitation Contribution : 66.5961 % ||T1||/||T2|| : 0.7082 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 | | -0.226731 | | 6 1 | 1 1 | 1 | | 0.507205 | | 6 1 | 1 2 | 4 | | -0.123046 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.598899 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.218441 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.462082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.115592 Printed all double excitations greater than 0.163213 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= 0.639270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234589 6.383487 2 0.548172 14.916524 3 0.641897 17.466915 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= 0.641897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234560 6.382712 2 0.548127 14.915293 3 0.641796 17.464161 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= 0.641796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234561 6.382742 2 0.548129 14.915341 3 0.641800 17.464274 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.547225233445943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3257 % Double Excitation Contribution : 6.6743 % ||T1||/||T2|| : 3.7394 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 | | 0.961053 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076521 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157708 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094112 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193210 Printed all double excitations greater than 0.051669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4428 % Double Excitation Contribution : 7.5572 % ||T1||/||T2|| : 3.4975 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 | | 0.935170 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.177573 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078599 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6752 % Double Excitation Contribution : 66.3248 % ||T1||/||T2|| : 0.7126 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 | | -0.222853 | | 6 1 | 1 1 | 1 | | 0.511332 | | 6 1 | 1 2 | 4 | | -0.124013 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.597433 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.216883 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.461592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.116061 Printed all double excitations greater than 0.162880 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= 0.548129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235558 6.409866 2 0.549690 14.957836 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= 0.549690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235543 6.409454 2 0.549666 14.957172 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.639359553526901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3563 % Double Excitation Contribution : 6.6437 % ||T1||/||T2|| : 3.7486 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 | | 0.961198 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076105 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.157408 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093906 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193242 Printed all double excitations greater than 0.051551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6365 % Double Excitation Contribution : 7.3635 % ||T1||/||T2|| : 3.5469 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 | | 0.936343 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173576 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.078285 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192496 Printed all double excitations greater than 0.054271 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238284 6.484037 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238264 6.483505 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.950761095674821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4530 % Double Excitation Contribution : 6.5470 % ||T1||/||T2|| : 3.7781 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 | | 0.961662 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074949 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156364 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.093159 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051174 ******************************************************************************* -------------------------- 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= 0.689802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883880635 5.1262999754 2 0.4981636283 13.5557218901 3 0.6031549885 16.4126821302 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.000637446695436 @@ 6 2 -108.690861881818819 @@ 6 3 -108.585870521656133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6436 % Double Excitation Contribution (+/-): 0.2367 % / 1.1197 % ||T1||/||T2|| : 8.5279 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 | | 0.987103 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024630 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031250 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056756 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026252 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.1094 % / 1.2185 % ||T1||/||T2|| : 8.6203 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 | | 0.965910 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.059829 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025485 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7201 % Double Excitation Contribution (+/-): 14.6433 % / 71.6365 % ||T1||/||T2|| : 0.3988 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 | | -0.090808 | | 6 1 | 1 1 | 1 | | 0.340796 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.547498 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.371338 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.074081 Printed all double excitations greater than 0.185774 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= 0.603155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189386 5.153466 2 0.499458 13.590949 3 0.606947 16.515877 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= 0.606947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189350 5.152482 2 0.499409 13.589611 3 0.606795 16.511733 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= 0.606795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189352 5.152523 2 0.499411 13.589665 3 0.606801 16.511899 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.582224384628418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6474 % Double Excitation Contribution (+/-): 0.2354 % / 1.1172 % ||T1||/||T2|| : 8.5401 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 | | 0.987084 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024525 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031459 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056681 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026204 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.1089 % / 1.1948 % ||T1||/||T2|| : 8.7007 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 | | 0.965866 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.058594 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.025246 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3072 % Double Excitation Contribution (+/-): 14.3337 % / 71.3592 % ||T1||/||T2|| : 0.4086 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 | | -0.091008 | | 6 1 | 1 1 | 1 | | 0.350518 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.543576 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.367361 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.608860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.075650 Printed all double excitations greater than 0.185141 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= 0.499411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190443 5.182211 2 0.500844 13.628671 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= 0.500844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190431 5.181884 2 0.500828 13.628231 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.688197221003762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6520 % Double Excitation Contribution (+/-): 0.2340 % / 1.1139 % ||T1||/||T2|| : 8.5549 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 | | 0.987067 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024395 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031663 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056559 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026180 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7219 % Double Excitation Contribution (+/-): 0.1086 % / 1.1695 % ||T1||/||T2|| : 8.7887 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 | | 0.965824 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.057302 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.024988 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.042548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022611 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192978 5.251204 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192963 5.250791 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.996062498617476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6667 % Double Excitation Contribution (+/-): 0.2302 % / 1.1031 % ||T1||/||T2|| : 8.6023 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 | | 0.987038 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024079 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032029 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.056138 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026029 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 ******************************************************************************* -------------------------- 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= 0.705587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2338174528 6.3624965428 2 0.5469532706 14.8833555924 3 0.6392703202 17.3954302960 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.955208057367116 @@ 7 2 -108.642072239512530 @@ 7 3 -108.549755189991131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3044 % Double Excitation Contribution : 6.6956 % ||T1||/||T2|| : 3.7330 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 | | 0.960952 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076830 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094241 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157905 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193188 Printed all double excitations greater than 0.051752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2913 % Double Excitation Contribution : 7.7087 % ||T1||/||T2|| : 3.4601 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 | | 0.934263 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.180661 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.068085 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.192137 Printed all double excitations greater than 0.055529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4039 % Double Excitation Contribution : 66.5961 % ||T1||/||T2|| : 0.7082 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 | | -0.226731 | | 7 1 | 1 1 | 1 | | 0.507205 | | 7 1 | 1 2 | 4 | | -0.123046 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.218441 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.598899 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.462082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.115592 Printed all double excitations greater than 0.163213 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= 0.639270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234589 6.383487 2 0.548172 14.916524 3 0.641897 17.466915 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= 0.641897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234560 6.382712 2 0.548127 14.915293 3 0.641796 17.464161 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= 0.641796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234561 6.382742 2 0.548129 14.915341 3 0.641800 17.464274 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.547225233445943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3257 % Double Excitation Contribution : 6.6743 % ||T1||/||T2|| : 3.7394 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 | | 0.961053 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076521 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094112 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157708 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193210 Printed all double excitations greater than 0.051669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4428 % Double Excitation Contribution : 7.5572 % ||T1||/||T2|| : 3.4975 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 | | 0.935170 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.177573 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066470 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6752 % Double Excitation Contribution : 66.3248 % ||T1||/||T2|| : 0.7126 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 | | -0.222853 | | 7 1 | 1 1 | 1 | | 0.511332 | | 7 1 | 1 2 | 4 | | -0.124013 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.216883 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.597433 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.461592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.116061 Printed all double excitations greater than 0.162880 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= 0.548129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235558 6.409866 2 0.549690 14.957836 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= 0.549690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.235543 6.409454 2 0.549666 14.957172 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.639359553526901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3563 % Double Excitation Contribution : 6.6437 % ||T1||/||T2|| : 3.7486 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 | | 0.961198 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.076105 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093906 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.157408 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.193242 Printed all double excitations greater than 0.051551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6365 % Double Excitation Contribution : 7.3635 % ||T1||/||T2|| : 3.5469 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 | | 0.936343 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173576 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064464 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.078285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.192496 Printed all double excitations greater than 0.054271 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.235543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238284 6.484037 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238264 6.483505 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.950761095674821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4530 % Double Excitation Contribution : 6.5470 % ||T1||/||T2|| : 3.7781 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 | | 0.961662 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074949 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.093159 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156364 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193342 Printed all double excitations greater than 0.051174 ******************************************************************************* -------------------------- 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= 0.689802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1883880635 5.1262999754 2 0.4981636283 13.5557218901 3 0.6031549885 16.4126821302 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.000637446695450 @@ 7 2 -108.690861881818819 @@ 7 3 -108.585870521656133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6436 % Double Excitation Contribution (+/-): 0.2367 % / 1.1197 % ||T1||/||T2|| : 8.5279 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 | | 0.987103 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024630 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026252 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056756 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031250 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.1094 % / 1.2185 % ||T1||/||T2|| : 8.6203 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 | | 0.965910 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.059829 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025485 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.043639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7201 % Double Excitation Contribution (+/-): 14.6433 % / 71.6365 % ||T1||/||T2|| : 0.3988 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 | | -0.090808 | | 7 1 | 1 1 | 1 | | 0.340796 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.371338 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.547498 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.074081 Printed all double excitations greater than 0.185774 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= 0.603155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189386 5.153466 2 0.499458 13.590949 3 0.606947 16.515877 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= 0.606947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189350 5.152482 2 0.499409 13.589611 3 0.606795 16.511733 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= 0.606795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189352 5.152523 2 0.499411 13.589665 3 0.606801 16.511899 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.582224384628418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6474 % Double Excitation Contribution (+/-): 0.2354 % / 1.1172 % ||T1||/||T2|| : 8.5401 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 | | 0.987084 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024525 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026204 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056681 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031459 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6963 % Double Excitation Contribution (+/-): 0.1089 % / 1.1948 % ||T1||/||T2|| : 8.7007 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 | | 0.965866 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.058594 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.025246 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.043166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3072 % Double Excitation Contribution (+/-): 14.3337 % / 71.3592 % ||T1||/||T2|| : 0.4086 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 | | -0.091008 | | 7 1 | 1 1 | 1 | | 0.350518 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.367361 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.543576 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.608860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.075650 Printed all double excitations greater than 0.185141 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= 0.499411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190443 5.182211 2 0.500844 13.628671 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= 0.500844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190431 5.181884 2 0.500828 13.628231 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.688197221003747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6520 % Double Excitation Contribution (+/-): 0.2340 % / 1.1139 % ||T1||/||T2|| : 8.5549 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 | | 0.987067 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024395 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026180 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056559 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031663 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7219 % Double Excitation Contribution (+/-): 0.1086 % / 1.1695 % ||T1||/||T2|| : 8.7887 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 | | 0.965824 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.057302 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.024988 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.042548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022611 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192978 5.251204 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192963 5.250791 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.996062498617462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6667 % Double Excitation Contribution (+/-): 0.2302 % / 1.1031 % ||T1||/||T2|| : 8.6023 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 | | 0.987038 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.024079 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026029 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.056138 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032029 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023094 ******************************************************************************* -------------------------- 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= 0.938646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2047479572 5.5714753294 2 0.2234268184 6.0797529994 3 0.8127627864 22.1164004511 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.984277552964244 @@ 8 2 -108.965598691716323 @@ 8 3 -108.376262723798533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0204 % Double Excitation Contribution : 1.9796 % ||T1||/||T2|| : 7.0367 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 | | -0.697430 | | 7 2 | 1 1 | 3 | | 0.697430 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010913 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010913 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006625 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006625 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007749 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007642 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007749 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007642 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014808 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006851 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014808 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006851 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012351 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006203 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022333 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.010209 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021789 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.014730 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014532 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016623 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015947 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016623 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012351 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006203 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009327 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021789 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.014730 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022333 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009327 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.010209 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014532 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015947 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008050 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013440 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022381 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005663 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010588 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022381 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008618 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005872 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005967 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005706 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006455 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010588 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008267 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005933 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006799 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007078 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012919 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012919 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024168 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024168 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006799 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008156 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007078 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007169 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008050 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013440 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005663 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010588 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010588 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022381 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005706 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022381 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008618 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005872 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005967 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006455 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008267 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005933 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006799 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007078 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012919 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012919 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024168 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006799 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007078 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024168 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008156 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007169 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013001 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005895 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020643 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006203 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014532 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007343 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013329 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008803 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007075 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007444 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012351 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007000 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.011913 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007544 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008639 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019967 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007392 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006176 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006653 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006915 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012351 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006203 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014532 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007544 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007392 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007000 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008639 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.011913 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013001 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005895 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007343 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013329 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007075 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007444 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006176 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006915 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020643 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019967 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006653 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.005628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3362 % Double Excitation Contribution : 3.6638 % ||T1||/||T2|| : 5.1278 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 | | 0.691886 | | 7 2 | 1 1 | 3 | | 0.691886 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062775 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.065895 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062775 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.065895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0767 % Double Excitation Contribution : 99.9233 % ||T1||/||T2|| : 0.0277 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 | | -0.017649 | | 6 3 | 2 1 | 7 | | 0.008244 | | 7 2 | 1 1 | 3 | | 0.017649 | | 7 2 | 2 1 | 4 | | -0.008244 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684072 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.005539 Printed all double excitations greater than 0.199923 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= 0.812763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209398 5.698011 2 0.227961 6.203136 3 0.819974 22.312632 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= 0.819974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209163 5.691601 2 0.227729 6.196834 3 0.819587 22.302103 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= 0.819587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209175 5.691937 2 0.227742 6.197163 3 0.819608 22.302674 Converged root to diff. -0.000021 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.369417307823099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9873 % Double Excitation Contribution : 2.0127 % ||T1||/||T2|| : 6.9774 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 | | -0.697232 | | 7 2 | 1 1 | 3 | | 0.697232 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010989 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010989 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006633 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006633 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.007910 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007731 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.007910 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007731 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014857 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.006885 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014857 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.006885 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012352 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006205 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023343 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.010737 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022630 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.015199 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014529 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016663 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015959 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016663 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012352 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006205 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009360 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022630 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.015199 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023343 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009360 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.010737 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014529 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015959 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008057 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013451 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022389 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005763 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010607 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022389 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008612 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005832 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005958 | | 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | -0.005714 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006465 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010607 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008274 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006029 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006805 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007061 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.012971 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.012971 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024177 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024177 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006805 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008170 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007061 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007187 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008057 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013451 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005763 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010607 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010607 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022389 | | 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | 0.005714 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022389 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008612 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005832 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005958 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006465 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008274 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006029 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006805 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007061 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.012971 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.012971 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024177 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006805 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007061 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024177 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008170 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007187 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.012525 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.005781 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020649 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006205 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014529 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007336 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013311 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008798 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007089 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007437 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012352 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.007922 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.012389 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008635 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008646 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019945 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.007927 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006162 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006638 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006923 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012352 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006205 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014529 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008635 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.007927 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.007922 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008646 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.012389 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.012525 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.005781 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007336 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013311 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007089 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007437 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006162 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006923 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020649 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019945 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006638 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.005675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3297 % Double Excitation Contribution : 3.6703 % ||T1||/||T2|| : 5.1230 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 | | 0.691785 | | 7 2 | 1 1 | 3 | | 0.691785 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.061811 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.065455 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.061811 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.065455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0766 % Double Excitation Contribution : 99.9234 % ||T1||/||T2|| : 0.0277 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 | | -0.017539 | | 6 3 | 2 1 | 7 | | 0.008432 | | 7 2 | 1 1 | 3 | | 0.017539 | | 7 2 | 2 1 | 4 | | -0.008432 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684065 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.005534 Printed all double excitations greater than 0.199923 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= 0.227742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222369 6.050980 2 0.240924 6.555879 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= 0.240924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222170 6.045546 2 0.240720 6.550336 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= 0.240720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222173 6.045628 2 0.240723 6.550419 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.948302016521495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8928 % Double Excitation Contribution : 2.1072 % ||T1||/||T2|| : 6.8158 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 | | -0.696645 | | 7 2 | 1 1 | 3 | | 0.696645 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011257 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011257 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006669 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006669 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008390 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.007996 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008390 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.007996 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015020 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007003 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015020 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007003 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012334 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006205 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026010 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012125 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024833 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016426 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014496 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016726 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015944 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016726 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012334 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006205 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009487 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024833 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016426 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026010 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009487 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012125 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014496 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015944 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008064 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013476 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022389 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006044 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010658 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022389 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008547 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005919 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006492 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010658 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008285 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006320 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006822 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007007 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013102 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013102 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024170 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024170 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006822 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008208 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007007 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007229 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008064 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013476 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006044 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010658 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010658 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022389 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022389 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008547 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005919 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006492 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008285 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006320 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006822 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007007 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013102 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013102 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024170 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006822 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007007 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024170 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008208 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007229 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.011018 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020583 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006205 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014496 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007323 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013236 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008769 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007145 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007413 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012334 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010497 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013672 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011674 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008660 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019801 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009370 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006121 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006592 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006947 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012334 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006205 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014496 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011674 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009370 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010497 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008660 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013672 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.011018 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007323 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013236 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007145 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007413 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006121 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006947 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020583 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019801 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006592 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.005807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3233 % Double Excitation Contribution : 3.6767 % ||T1||/||T2|| : 5.1184 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 | | 0.691513 | | 7 2 | 1 1 | 3 | | 0.691513 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.058684 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.063830 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.058684 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.063830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038350 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222451 6.053189 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222447 6.053079 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.966578940854063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8907 % Double Excitation Contribution : 2.1093 % ||T1||/||T2|| : 6.8124 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 | | -0.696634 | | 7 2 | 1 1 | 3 | | 0.696634 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011265 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011265 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006672 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006672 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.008403 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.008008 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.008403 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.008008 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.015027 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.007010 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.015027 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.007010 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012334 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.006206 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.026055 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.012159 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.024872 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.016457 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014496 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016725 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015943 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016725 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012334 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.006206 | | 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009493 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.024872 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.016457 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.026055 | | 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009493 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.012159 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014496 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015943 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.008065 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.013477 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022390 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006044 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010660 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022390 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.008546 | | 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | -0.005918 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.006494 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.010660 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.008287 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006324 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | -0.006823 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.007008 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013103 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013103 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | -0.024172 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.024172 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006823 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.008209 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.007008 | | 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | -0.007231 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.008065 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.013477 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006044 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010660 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.010660 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022390 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022390 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.008546 | | 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | 0.005918 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.006494 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.008287 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006324 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006823 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.007008 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013103 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013103 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.024172 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | -0.006823 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.007008 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | -0.024172 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.008209 | | 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | 0.007231 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.010998 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020576 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.006206 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | -0.014496 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007323 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013234 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008769 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007147 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007414 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012334 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010543 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.013700 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011726 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008662 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019794 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.009402 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.006120 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.006592 | | 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | -0.006948 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012334 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.006206 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | -0.014496 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011726 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.009402 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010543 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008662 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.013700 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.010998 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007323 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013234 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007147 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007414 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.006120 | | 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | 0.006948 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020576 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019794 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.006592 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.005809 ******************************************************************************* -------------------------- 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= 0.750777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1697068471 4.6179582187 2 0.1992802999 5.4226928057 3 0.6587290417 17.9249290430 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.019318663087617 @@ 8 2 -108.989745210270812 @@ 8 3 -108.530296468490903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4517 % Double Excitation Contribution (+/-): 0.0855 % / 0.4628 % ||T1||/||T2|| : 13.4680 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 | | 0.701215 | | 7 2 | 1 1 | 3 | | 0.701215 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017135 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9410 % Double Excitation Contribution (+/-): 0.1058 % / 0.9531 % ||T1||/||T2|| : 9.6661 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 | | 0.700390 | | 7 2 | 1 1 | 3 | | -0.700390 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031876 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.033183 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031876 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.033183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0778 % Double Excitation Contribution (+/-): 0.3747 % / 98.5475 % ||T1||/||T2|| : 0.1044 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 | | 0.041193 | | 8 1 | 1 2 | 2 | | -0.094144 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692736 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.020763 Printed all double excitations greater than 0.198919 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= 0.658729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171515 4.667163 2 0.201356 5.479188 3 0.662058 18.015508 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= 0.662058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171456 4.665543 2 0.201291 5.477401 3 0.661939 18.012286 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= 0.661939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171458 4.665601 2 0.201293 5.477464 3 0.661943 18.012397 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.527082064330699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.0850 % / 0.4641 % ||T1||/||T2|| : 13.4574 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 | | 0.701171 | | 7 2 | 1 1 | 3 | | 0.701171 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.017086 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.017086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9468 % Double Excitation Contribution (+/-): 0.1054 % / 0.9478 % ||T1||/||T2|| : 9.6928 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 | | 0.700371 | | 7 2 | 1 1 | 3 | | -0.700371 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.031492 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032994 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.031492 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0868 % Double Excitation Contribution (+/-): 0.3732 % / 98.5400 % ||T1||/||T2|| : 0.1048 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 | | 0.041455 | | 8 1 | 1 2 | 2 | | -0.094512 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692664 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.020850 Printed all double excitations greater than 0.198910 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= 0.201293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177848 4.839502 2 0.208757 5.680570 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= 0.208757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177772 4.837410 2 0.208671 5.678216 Converged root to diff. 0.000086 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.980354892294272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4488 % Double Excitation Contribution (+/-): 0.0833 % / 0.4679 % ||T1||/||T2|| : 13.4327 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 | | 0.701007 | | 7 2 | 1 1 | 3 | | 0.701007 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016883 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9701 % Double Excitation Contribution (+/-): 0.1034 % / 0.9265 % ||T1||/||T2|| : 9.8029 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 | | 0.700302 | | 7 2 | 1 1 | 3 | | -0.700302 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.030039 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032271 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.030039 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198967 Printed all double excitations greater than 0.020297 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178093 4.846164 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178090 4.846076 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.010935480212126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4488 % Double Excitation Contribution (+/-): 0.0832 % / 0.4680 % ||T1||/||T2|| : 13.4322 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 | | 0.701001 | | 7 2 | 1 1 | 3 | | 0.701001 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016877 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014848 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7830412909 Total MP2 energy: -109.1990425172 Total CC2 energy: -109.2169067440 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7759050 | 21.11345 | 170291.473 | 89.88 | | ^1Ag | 2 | 0.9586207 | 26.08540 | 210392.918 | 66.53 | | ^1Ag | 3 | 0.9810410 | 26.69548 | 215313.604 | 74.15 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7206495 | 19.60987 | 158164.280 | 96.97 | | ^3Ag | 2 | 0.9352343 | 25.44902 | 205260.211 | 96.05 | | ^3Ag | 3 | 0.9789983 | 26.63990 | 214865.288 | 89.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4845592 | 13.18553 | 106348.455 | 86.66 | | ^1B3u | 2 | 0.9893032 | 26.92031 | 217126.960 | 86.67 | | ^1B3u | 3 | 1.0430835 | 28.38375 | 228930.362 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3956281 | 10.76559 | 86830.330 | 97.27 | | ^3B3u | 2 | 0.9651979 | 26.26437 | 211836.443 | 94.47 | | ^3B3u | 3 | 1.0113692 | 27.52076 | 221969.883 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4845593 | 13.18553 | 106348.483 | 86.66 | | ^1B2u | 2 | 0.9893032 | 26.92031 | 217126.962 | 86.67 | | ^1B2u | 3 | 1.0430839 | 28.38376 | 228930.450 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3956282 | 10.76559 | 86830.344 | 97.27 | | ^3B2u | 2 | 0.9651981 | 26.26438 | 211836.486 | 94.47 | | ^3B2u | 3 | 1.0113701 | 27.52078 | 221970.077 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9810411 | 26.69549 | 215313.636 | 61.34 | | ^1B1g | 2 | 0.9887440 | 26.90509 | 217004.231 | 62.74 | | ^1B1g | 3 | 1.1336202 | 30.84738 | 248800.882 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9789982 | 26.63990 | 214865.270 | 89.52 | | ^3B1g | 2 | 0.9877464 | 26.87795 | 216785.283 | 86.57 | | ^3B1g | 3 | 1.1336201 | 30.84737 | 248800.859 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2913073 | 7.92687 | 63934.553 | 97.75 | | ^1B1u | 2 | 0.4401590 | 11.97733 | 96603.727 | 97.21 | | ^1B1u | 3 | 0.6749701 | 18.36687 | 148138.807 | 94.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1745049 | 4.74852 | 38299.405 | 99.51 | | ^3B1u | 2 | 0.2217103 | 6.03304 | 48659.789 | 99.49 | | ^3B1u | 3 | 0.5209458 | 14.17566 | 114334.397 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2559843 | 6.96569 | 56182.070 | 94.70 | | ^1B2g | 2 | 0.6075935 | 16.53346 | 133351.358 | 97.80 | | ^1B2g | 3 | 0.8422804 | 22.91962 | 184859.188 | 84.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2147231 | 5.84291 | 47126.273 | 98.60 | | ^3B2g | 2 | 0.5526797 | 15.03918 | 121299.164 | 99.43 | | ^3B2g | 3 | 0.8148843 | 22.17413 | 178846.429 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2559843 | 6.96569 | 56182.070 | 94.70 | | ^1B3g | 2 | 0.6075935 | 16.53346 | 133351.358 | 97.80 | | ^1B3g | 3 | 0.8422804 | 22.91962 | 184859.188 | 84.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2147231 | 5.84291 | 47126.273 | 98.60 | | ^3B3g | 2 | 0.5526797 | 15.03918 | 121299.164 | 99.43 | | ^3B3g | 3 | 0.8148843 | 22.17413 | 178846.429 | 97.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2646669 | 7.20195 | 58087.668 | 98.23 | | ^1Au | 2 | 0.2913069 | 7.92687 | 63934.482 | 97.75 | | ^1Au | 3 | 1.1487896 | 31.26016 | 252130.171 | 91.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2217041 | 6.03288 | 48658.429 | 99.49 | | ^3Au | 2 | 0.2600091 | 7.07521 | 57065.400 | 99.30 | | ^3Au | 3 | 1.1397913 | 31.01530 | 250155.277 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.4410016958 2 ^1Ag -108.2582860643 3 ^1Ag -108.2358657728 1 ^3Ag -108.4962572540 2 ^3Ag -108.2816723982 3 ^3Ag -108.2379084503 1 ^1B3u -108.7323475247 2 ^1B3u -108.2276035135 3 ^1B3u -108.1738232533 1 ^3B3u -108.8212786477 2 ^3B3u -108.2517088801 3 ^3B3u -108.2055375330 1 ^1B2u -108.7323473985 2 ^1B2u -108.2276035041 3 ^1B2u -108.1738228553 1 ^3B2u -108.8212785826 2 ^3B2u -108.2517086855 3 ^3B2u -108.2055366480 1 ^1B1g -108.2358656248 2 ^1B1g -108.2281627087 3 ^1B1g -108.0832865030 1 ^3B1g -108.2379085295 2 ^3B1g -108.2291603098 3 ^3B1g -108.0832866066 1 ^1B1u -108.9255994856 2 ^1B1u -108.7767477719 3 ^1B1u -108.5419366673 1 ^3B1u -109.0424018139 2 ^3B1u -108.9951964304 3 ^3B1u -108.6959608955 1 ^1B2g -108.9609223946 2 ^1B2g -108.6093132455 3 ^1B2g -108.3746262991 1 ^3B2g -109.0021836451 2 ^3B2g -108.6642270797 3 ^3B2g -108.4020224463 1 ^1B3g -108.9609223946 2 ^1B3g -108.6093132455 3 ^1B3g -108.3746262991 1 ^3B3g -109.0021836451 2 ^3B3g -108.6642270797 3 ^3B3g -108.4020224463 1 ^1Au -108.9522398519 2 ^1Au -108.9255998051 3 ^1Au -108.0681171482 1 ^3Au -108.9952026278 2 ^3Au -108.9568976463 3 ^3Au -108.0771154252 Total SCF energy: -108.7830412909 Total RSTAR energy: -109.2169067440 Total CCSD energy: -109.1630824493 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4128360 | 11.23384 | 90607.038 | 0.56 | | ^1Ag | 2 | 0.4797815 | 13.05552 | 105299.862 | 0.00 | | ^1Ag | 3 | 0.5582282 | 15.19016 | 122516.925 | 0.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4117251 | 11.20361 | 90363.210 | 0.13 | | ^3Ag | 2 | 0.6094346 | 16.58356 | 133755.437 | 6.58 | | ^3Ag | 3 | 0.6137835 | 16.70190 | 134709.914 | 6.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4349774 | 11.83634 | 95466.506 | 54.53 | | ^1B3u | 2 | 0.5698868 | 15.50741 | 125075.694 | 34.86 | | ^1B3u | 3 | 0.6081857 | 16.54958 | 133481.336 | 9.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3830644 | 10.42371 | 84072.926 | 95.78 | | ^3B3u | 2 | 0.4663025 | 12.68874 | 102341.570 | 1.59 | | ^3B3u | 3 | 0.5283419 | 14.37691 | 115957.644 | 13.72 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4349774 | 11.83634 | 95466.506 | 54.53 | | ^1B2u | 2 | 0.5698868 | 15.50741 | 125075.694 | 34.86 | | ^1B2u | 3 | 0.6081857 | 16.54958 | 133481.336 | 9.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3830645 | 10.42371 | 84072.929 | 95.78 | | ^3B2u | 2 | 0.4663025 | 12.68874 | 102341.567 | 1.59 | | ^3B2u | 3 | 0.5283419 | 14.37692 | 115957.651 | 13.72 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4797813 | 13.05551 | 105299.827 | 0.00 | | ^1B1g | 2 | 0.5582282 | 15.19016 | 122516.933 | 0.06 | | ^1B1g | 3 | 0.5716391 | 15.55509 | 125460.279 | 2.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4117251 | 11.20361 | 90363.211 | 0.13 | | ^3B1g | 2 | 0.4711885 | 12.82169 | 103413.924 | 0.45 | | ^3B1g | 3 | 0.5787220 | 15.74783 | 127014.785 | 2.22 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2550809 | 6.94110 | 55983.780 | 96.22 | | ^1B1u | 2 | 0.4303488 | 11.71039 | 94450.647 | 96.50 | | ^1B1u | 3 | 0.7002564 | 19.05495 | 153688.508 | 92.71 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1214994 | 3.30617 | 26666.045 | 99.50 | | ^3B1u | 2 | 0.1834560 | 4.99209 | 40263.943 | 99.44 | | ^3B1u | 3 | 0.5025911 | 13.67620 | 110305.986 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2441173 | 6.64277 | 53577.546 | 94.29 | | ^1B2g | 2 | 0.5674300 | 15.44056 | 124536.495 | 95.12 | | ^1B2g | 3 | 0.7055867 | 19.19999 | 154858.383 | 46.05 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1972861 | 5.36843 | 43299.299 | 98.80 | | ^3B2g | 2 | 0.5133069 | 13.96779 | 112657.839 | 99.03 | | ^3B2g | 3 | 0.6898024 | 18.77048 | 151394.117 | 42.65 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2441173 | 6.64277 | 53577.546 | 94.29 | | ^1B3g | 2 | 0.5674300 | 15.44056 | 124536.495 | 95.12 | | ^1B3g | 3 | 0.7055867 | 19.19999 | 154858.383 | 46.05 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1972861 | 5.36843 | 43299.299 | 98.80 | | ^3B3g | 2 | 0.5133069 | 13.96779 | 112657.839 | 99.03 | | ^3B3g | 3 | 0.6898024 | 18.77048 | 151394.117 | 42.65 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2346074 | 6.38399 | 51490.365 | 97.61 | | ^1Au | 2 | 0.2550811 | 6.94111 | 55983.831 | 96.22 | | ^1Au | 3 | 0.9386455 | 25.54184 | 206008.884 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1834559 | 4.99209 | 40263.926 | 99.44 | | ^3Au | 2 | 0.2198472 | 5.98235 | 48250.883 | 99.04 | | ^3Au | 3 | 0.7507773 | 20.42969 | 164776.577 | 1.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7502464032 2 ^1Ag -108.6833009718 3 ^1Ag -108.6048542594 1 ^3Ag -108.7513573640 2 ^3Ag -108.5536478312 3 ^3Ag -108.5492989128 1 ^1B3u -108.7281050396 2 ^1B3u -108.5931956512 3 ^1B3u -108.5548967259 1 ^3B3u -108.7800180070 2 ^3B3u -108.6967799440 3 ^3B3u -108.6347405421 1 ^1B2u -108.7281050395 2 ^1B2u -108.5931956516 3 ^1B2u -108.5548967260 1 ^3B2u -108.7800179937 2 ^3B2u -108.6967799534 3 ^3B2u -108.6347405129 1 ^1B1g -108.6833011303 2 ^1B1g -108.6048542236 3 ^1B1g -108.5914433516 1 ^3B1g -108.7513573607 2 ^3B1g -108.6918939380 3 ^3B1g -108.5843604992 1 ^1B1u -108.9080015747 2 ^1B1u -108.7327336339 3 ^1B1u -108.4628260758 1 ^3B1u -109.0415830080 2 ^3B1u -108.9796264255 3 ^3B1u -108.6604913928 1 ^1B2g -108.9189651850 2 ^1B2g -108.5956524214 3 ^1B2g -108.4574957308 1 ^3B2g -108.9657963267 2 ^3B2g -108.6497755627 3 ^3B2g -108.4732800917 1 ^1B3g -108.9189651850 2 ^1B3g -108.5956524214 3 ^1B3g -108.4574957308 1 ^3B3g -108.9657963267 2 ^3B3g -108.6497755627 3 ^3B3g -108.4732800917 1 ^1Au -108.9284750835 2 ^1Au -108.9080013436 3 ^1Au -108.2244369016 1 ^3Au -108.9796265023 2 ^3Au -108.9432352471 3 ^3Au -108.4123051147 Total SCF energy: -108.7830412909 Total RSTAR energy: -109.1630824493 Total CC3 energy: -109.1890255102 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3545821 | 9.64867 | 77821.771 | 0.42 | | ^1Ag | 2 | 0.4286289 | 11.66359 | 94073.174 | 0.00 | | ^1Ag | 3 | 0.4889546 | 13.30513 | 107313.125 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3569826 | 9.71399 | 78348.624 | 0.11 | | ^3Ag | 2 | 0.5359781 | 14.58471 | 117633.587 | 2.69 | | ^3Ag | 3 | 0.5366424 | 14.60278 | 117779.385 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3889902 | 10.58496 | 85373.478 | 29.01 | | ^1B3u | 2 | 0.4723068 | 12.85212 | 103659.354 | 0.03 | | ^1B3u | 3 | 0.5095287 | 13.86498 | 111828.631 | 24.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3697298 | 10.06086 | 81146.320 | 83.96 | | ^3B3u | 2 | 0.3891416 | 10.58908 | 85406.703 | 12.12 | | ^3B3u | 3 | 0.4471919 | 12.16871 | 98147.276 | 49.77 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3889902 | 10.58496 | 85373.478 | 29.01 | | ^1B2u | 2 | 0.4723068 | 12.85212 | 103659.354 | 0.03 | | ^1B2u | 3 | 0.5095287 | 13.86498 | 111828.630 | 24.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3697298 | 10.06086 | 81146.320 | 83.96 | | ^3B2u | 2 | 0.3891416 | 10.58908 | 85406.702 | 12.12 | | ^3B2u | 3 | 0.4471919 | 12.16871 | 98147.282 | 49.77 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4286284 | 11.66357 | 94073.060 | 0.00 | | ^1B1g | 2 | 0.4889557 | 13.30516 | 107313.376 | 0.04 | | ^1B1g | 3 | 0.5078063 | 13.81811 | 111450.592 | 0.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3569841 | 9.71403 | 78348.960 | 0.11 | | ^3B1g | 2 | 0.4087647 | 11.12305 | 89713.488 | 0.33 | | ^3B1g | 3 | 0.4909556 | 13.35958 | 107752.293 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2407227 | 6.55040 | 52832.535 | 96.32 | | ^1B1u | 2 | 0.3754223 | 10.21576 | 82395.671 | 96.78 | | ^1B1u | 3 | 0.6546593 | 17.81419 | 143681.118 | 90.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1231711 | 3.35166 | 27032.942 | 99.48 | | ^3B1u | 2 | 0.1780928 | 4.84615 | 39086.858 | 99.45 | | ^3B1u | 3 | 0.4960593 | 13.49846 | 108872.432 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2382644 | 6.48350 | 52292.994 | 93.45 | | ^1B2g | 2 | 0.5496660 | 14.95717 | 120637.732 | 92.64 | | ^1B2g | 3 | 0.6418003 | 17.46427 | 140858.878 | 33.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1929630 | 5.25079 | 42350.485 | 98.67 | | ^3B2g | 2 | 0.5008283 | 13.62823 | 109919.103 | 98.72 | | ^3B2g | 3 | 0.6068011 | 16.51190 | 133177.452 | 14.31 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2382644 | 6.48350 | 52292.994 | 93.45 | | ^1B3g | 2 | 0.5496660 | 14.95717 | 120637.732 | 92.64 | | ^1B3g | 3 | 0.6418003 | 17.46427 | 140858.878 | 33.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1929630 | 5.25079 | 42350.485 | 98.67 | | ^3B3g | 2 | 0.5008283 | 13.62823 | 109919.103 | 98.72 | | ^3B3g | 3 | 0.6068011 | 16.51190 | 133177.452 | 14.31 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2224466 | 6.05308 | 48821.378 | 97.89 | | ^1Au | 2 | 0.2407235 | 6.55042 | 52832.700 | 96.32 | | ^1Au | 3 | 0.8196082 | 22.30267 | 179883.206 | 0.08 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1780900 | 4.84608 | 39086.243 | 99.45 | | ^3Au | 2 | 0.2086706 | 5.67822 | 45797.907 | 98.97 | | ^3Au | 3 | 0.6619434 | 18.01240 | 145279.792 | 1.09 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8344434297 2 ^1Ag -108.7603965860 3 ^1Ag -108.7000709328 1 ^3Ag -108.8320429102 2 ^3Ag -108.6530474470 3 ^3Ag -108.6523831412 1 ^1B3u -108.8000353186 2 ^1B3u -108.7167187353 3 ^1B3u -108.6794967722 1 ^3B3u -108.8192956671 2 ^3B3u -108.7998839369 3 ^3B3u -108.7418336144 1 ^1B2u -108.8000353186 2 ^1B2u -108.7167187353 3 ^1B2u -108.6794967775 1 ^3B2u -108.8192956669 2 ^3B2u -108.7998839372 3 ^3B2u -108.7418335841 1 ^1B1g -108.7603971081 2 ^1B1g -108.7000697880 3 ^1B1g -108.6812192435 1 ^3B1g -108.8320413783 2 ^3B1g -108.7802607778 3 ^3B1g -108.6980699327 1 ^1B1u -108.9483027659 2 ^1B1u -108.8136032083 3 ^1B1u -108.5343661625 1 ^3B1u -109.0658543629 2 ^3B1u -109.0109326786 3 ^3B1u -108.6929662072 1 ^1B2g -108.9507610957 2 ^1B2g -108.6393595535 3 ^1B2g -108.5472252334 1 ^3B2g -108.9960624986 2 ^3B2g -108.6881972210 3 ^3B2g -108.5822243846 1 ^1B3g -108.9507610957 2 ^1B3g -108.6393595535 3 ^1B3g -108.5472252334 1 ^3B3g -108.9960624986 2 ^3B3g -108.6881972210 3 ^3B3g -108.5822243846 1 ^1Au -108.9665789409 2 ^1Au -108.9483020165 3 ^1Au -108.3694173078 1 ^3Au -109.0109354802 2 ^3Au -108.9803548923 3 ^3Au -108.5270820643 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1414.052 277.784 Date and time (Linux) : Wed Oct 9 09:15:51 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 minutes 34 seconds Total wall time used in DALTON: 4 minutes 38 seconds Date and time (Linux) : Wed Oct 9 09:15:51 2019 Host name : nazare014.cluster