************************************************************************ *************** 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 09:55:26 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 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=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 3.400 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 9 : 0.00000000 0.00000000 1.70000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 30.750147 0.000000 1.000000 0.000000 IC 30.750147 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 16435.01 MHz ( 0.548213 cm-1) @ Nuclear repulsion energy : 23.823529411765 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F 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: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.383841 -1.653783 -0.795295 Huckel EHT eigenvalues for symmetry : 2 -0.764479 Huckel EHT eigenvalues for symmetry : 3 -0.764479 Huckel EHT eigenvalues for symmetry : 5 -26.382569 -1.520667 -0.634245 Huckel EHT eigenvalues for symmetry : 6 -0.695521 Huckel EHT eigenvalues for symmetry : 7 -0.695521 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:55:26 2019 Host name : nazare090.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 18 @ 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 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -198.571766428 9.05D-01 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.005101 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.601610733 1.86D-01 -2.98D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002541 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.603445624 4.91D-02 -1.83D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003416 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.603626231 1.33D-02 -1.81D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003011 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.603635023 2.09D-03 -8.79D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003141 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.603635242 2.30D-04 -2.20D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003127 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.603635246 3.00D-05 -3.93D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.603635246 1.67D-06 -6.95D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003128 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.603635246 3.12D-07 -1.14D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.603635246486 3.12D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.45336620 -1.65188407 -0.62370546 1.44719927 1.51752786 3.82367394 3.90638843 7.59687028 2 B3u -0.75654805 1.28163715 3.87377661 3 B2u -0.75654805 1.28163715 3.87377661 4 B1g 3.90638843 5 B1u -26.45325309 -1.56166528 -0.09578471 1.42059971 2.10559910 3.90880940 4.17080643 7.78638478 6 B2g -0.70607635 1.48208034 3.92097060 7 B3g -0.70607635 1.48208034 3.92097060 8 Au 3.90880940 E(LUMO) : -0.09578471 au (symmetry 5) - E(HOMO) : -0.62370546 au (symmetry 1) ------------------------------------------ gap : 0.52792075 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.603635246486 @ Nuclear repulsion: 23.823529411765 @ Electronic energy: -222.427164658251 @ Final gradient norm: 0.000000312295 Date and time (Linux) : Wed Oct 9 09:55:26 2019 Host name : nazare090.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 F :s 0.7073 0.0008 0.0078 0.2969 0.2173 -0.0245 -0.0000 2 F :s 0.0014 0.6976 0.1141 1.3690 0.9201 -0.1102 -0.0000 3 F :s 0.0001 -0.0081 -0.0160 -1.6481 -1.2737 0.1226 0.0000 4 F :pz -0.0005 -0.0292 0.6167 -0.5725 0.8304 0.0437 -0.0000 5 F :pz 0.0003 -0.0020 0.0466 0.5345 -0.9481 -0.0774 0.0000 6 F :dxx -0.0004 -0.0014 0.0035 0.0769 0.0573 0.2028 -0.3535 7 F :dyy -0.0004 -0.0014 0.0035 0.0769 0.0573 0.2028 0.3535 8 F :dzz -0.0006 0.0002 -0.0052 0.0573 0.0576 -0.4086 0.0000 Orbital 8 1 F :s 0.3976 2 F :s 2.8785 3 F :s -0.9114 4 F :pz 0.0132 5 F :pz 0.0137 6 F :dxx -0.5586 7 F :dyy -0.5586 8 F :dzz -0.5753 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6987 -0.9294 -0.0308 2 F :px -0.0066 1.1130 0.0516 3 F :dxz -0.0035 -0.0140 0.7068 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6987 -0.9294 -0.0308 2 F :py -0.0066 1.1130 0.0516 3 F :dyz -0.0035 -0.0140 0.7068 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7071 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 0.0032 -0.0038 -0.1877 0.4013 -0.0000 -0.1310 2 F :s 0.0016 0.7324 -0.1200 -0.8782 1.6263 -0.0000 -0.5826 3 F :s -0.0006 -0.0089 -0.0126 1.0155 -2.3404 0.0000 0.6861 4 F :pz -0.0005 0.0424 0.7031 -0.8026 -0.5436 -0.0000 0.1881 5 F :pz 0.0007 -0.0053 0.1088 1.1106 1.0529 -0.0000 -0.4115 6 F :dxx -0.0003 -0.0004 -0.0016 -0.0502 0.0566 0.3536 -0.1927 7 F :dyy -0.0003 -0.0004 -0.0016 -0.0502 0.0566 -0.3536 -0.1927 8 F :dzz -0.0006 -0.0024 0.0017 -0.0378 0.1555 0.0000 0.4192 Orbital 8 1 F :s -0.3321 2 F :s -2.6801 3 F :s 0.4840 4 F :pz -0.0791 5 F :pz 0.2473 6 F :dxx 0.6119 7 F :dyy 0.6119 8 F :dzz 0.5414 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7292 -0.9330 0.0483 2 F :px -0.0098 1.2459 -0.0770 3 F :dxz -0.0002 0.0212 0.7077 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7292 -0.9330 0.0483 2 F :py -0.0098 1.2459 -0.0770 3 F :dyz -0.0002 0.0212 0.7077 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7071 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:55:26 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -199.0551427839553753 Iter. 1: Coupled cluster CC2 energy : -199.0552029183642162 Iter. 2: Coupled cluster CC2 energy : -199.0648579012298853 Iter. 3: Coupled cluster CC2 energy : -199.0678231381440071 Iter. 4: Coupled cluster CC2 energy : -199.0678224893997310 Iter. 5: Coupled cluster CC2 energy : -199.0678308743435991 Iter. 6: Coupled cluster CC2 energy : -199.0678319370612144 Iter. 7: Coupled cluster CC2 energy : -199.0678324405265585 Iter. 8: Coupled cluster CC2 energy : -199.0678323454448559 Iter. 9: Coupled cluster CC2 energy : -199.0678323383300778 CC2 energy converged to within 0.10D-07 is -199.067832338330 Final 2-norm of the CC vector function: 6.40066781D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6036352465 Total MP2 energy: -199.0551427840 Total CC2 energy: -199.0678323383 +--------------------------------------------+ ! 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: 2617 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.818 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8782275202 23.8977864754 2 1.0584130955 28.8008853958 3 1.2201425804 33.2017685455 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.189604818149689 @@ 1 2 -198.009419242782400 @@ 1 3 -197.847689757954953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.3234 % Double Excitation Contribution : 31.6766 % ||T1||/||T2|| : 1.4686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.806899 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.238212 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.486891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.165316 Printed all double excitations greater than 0.112564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8189 % Double Excitation Contribution : 48.1811 % ||T1||/||T2|| : 1.0371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.257163 | | 1 1 | 2 3 | 12 | | -0.146752 | | 5 5 | 1 2 | 26 | | -0.651631 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.239981 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.637844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.143971 Printed all double excitations greater than 0.138825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2073 % Double Excitation Contribution : 99.7927 % ||T1||/||T2|| : 0.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | -0.031658 | | 7 7 | 1 1 | 34 | | 0.031658 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.706325 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.706325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.009106 Printed all double excitations greater than 0.199793 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8405662092 22.8729700724 2 1.3216928380 35.9650916212 3 1.3806236052 37.5686793704 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.227266129131380 @@ 1 2 -197.746139500373772 @@ 1 3 -197.687208733132110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4321 % Double Excitation Contribution (+/-): 0.2397 % / 1.3282 % ||T1||/||T2|| : 7.9233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.986100 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.080900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4210 % Double Excitation Contribution (+/-): 0.6234 % / 0.9557 % ||T1||/||T2|| : 7.8950 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 | 16 | | 0.650193 | | 3 3 | 1 1 | 18 | | 0.650193 | | 6 6 | 1 1 | 32 | | 0.227706 | | 7 7 | 1 1 | 34 | | 0.227706 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.044415 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.044415 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.025272 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.025272 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.058622 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.058622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198415 Printed all double excitations greater than 0.025132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7372 % Double Excitation Contribution (+/-): 1.4061 % / 1.8567 % ||T1||/||T2|| : 5.4450 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 | 16 | | 0.691998 | | 3 3 | 1 1 | 18 | | -0.691998 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.068307 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.068307 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.040152 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.041766 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.040152 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.041766 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.075029 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.075029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036127 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0716701658 1.9502444188 2 1.1936072638 32.4797058516 3 1.4741514515 40.1137015297 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.996162172499368 @@ 2 2 -197.874225074510548 @@ 2 3 -197.593680886856731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0856 % Double Excitation Contribution : 7.9144 % ||T1||/||T2|| : 3.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.957357 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.243095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1285 % Double Excitation Contribution : 81.8715 % ||T1||/||T2|| : 0.4706 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 | 7 | | 0.297561 | | 1 2 | 2 1 | 8 | | -0.196565 | | 5 6 | 1 1 | 17 | | -0.216519 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.902772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.085155 Printed all double excitations greater than 0.180966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4694 % Double Excitation Contribution : 12.5306 % ||T1||/||T2|| : 2.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.922158 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.225859 | | 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.201310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.187050 Printed all double excitations greater than 0.070797 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0371387494 1.0105967784 2 1.1677284031 31.7755062289 3 1.4487501744 39.4224976210 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.030693588951635 @@ 2 2 -197.900103935257789 @@ 2 3 -197.619082163886674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1565 % Double Excitation Contribution (+/-): 0.2763 % / 1.5672 % ||T1||/||T2|| : 7.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.987284 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.102234 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1479 % Double Excitation Contribution (+/-): 0.1766 % / 53.6755 % ||T1||/||T2|| : 0.9257 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 | 7 | | -0.514404 | | 1 2 | 2 1 | 8 | | 0.321750 | | 5 6 | 1 1 | 17 | | 0.273723 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.730558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.135864 Printed all double excitations greater than 0.146768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3832 % Double Excitation Contribution (+/-): 1.3565 % / 2.2603 % ||T1||/||T2|| : 5.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.949399 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 4 6 1 1 | 20 25 | (+) 572 | -0.055336 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.087424 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.094294 | | 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.079337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038036 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0716701658 1.9502444188 2 1.1936072638 32.4797058516 3 1.4741514515 40.1137015297 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.996162172499368 @@ 3 2 -197.874225074510548 @@ 3 3 -197.593680886856731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0856 % Double Excitation Contribution : 7.9144 % ||T1||/||T2|| : 3.4110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.957357 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.243095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.191922 Printed all double excitations greater than 0.056265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.4797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1285 % Double Excitation Contribution : 81.8715 % ||T1||/||T2|| : 0.4706 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 | 8 | | 0.297561 | | 1 3 | 2 1 | 9 | | -0.196565 | | 5 7 | 1 1 | 18 | | -0.216519 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.902772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.085155 Printed all double excitations greater than 0.180966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4694 % Double Excitation Contribution : 12.5306 % ||T1||/||T2|| : 2.6421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.922158 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.225859 | | 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | 0.201310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.187050 Printed all double excitations greater than 0.070797 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0371387494 1.0105967784 2 1.1677284031 31.7755062289 3 1.4487501744 39.4224976210 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.030693588951635 @@ 3 2 -197.900103935257789 @@ 3 3 -197.619082163886674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1565 % Double Excitation Contribution (+/-): 0.2763 % / 1.5672 % ||T1||/||T2|| : 7.2969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.987284 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.102234 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198148 Printed all double excitations greater than 0.027155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1479 % Double Excitation Contribution (+/-): 0.1766 % / 53.6755 % ||T1||/||T2|| : 0.9257 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 | 8 | | -0.514404 | | 1 3 | 2 1 | 9 | | 0.321750 | | 5 7 | 1 1 | 18 | | 0.273723 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.730558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.135864 Printed all double excitations greater than 0.146768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3832 % Double Excitation Contribution (+/-): 1.3565 % / 2.2603 % ||T1||/||T2|| : 5.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.949399 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | (+) 607 | -0.055336 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.087424 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.094294 | | 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.079337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196350 Printed all double excitations greater than 0.038036 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2201425675 33.2017681956 2 1.3200993313 35.9217300995 3 1.4076610344 38.3044052436 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.847689770815350 @@ 4 2 -197.747733007023697 @@ 4 3 -197.660171303960084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1038 % Double Excitation Contribution : 99.8962 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.022399 | | 7 6 | 1 1 | 10 | | 0.022399 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.999446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.006443 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3132 % Double Excitation Contribution : 98.6868 % ||T1||/||T2|| : 0.1154 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 | 6 | | 0.080827 | | 3 2 | 1 1 | 4 | | 0.080825 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.992794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.022919 Printed all double excitations greater than 0.198682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7710 % Double Excitation Contribution : 10.2290 % ||T1||/||T2|| : 2.9625 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 | 6 | | 0.666127 | | 3 2 | 1 1 | 4 | | -0.666501 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.108529 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.108465 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.171834 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.171944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.189495 Printed all double excitations greater than 0.063966 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2201362759 33.2015969933 2 1.3200054039 35.9191742061 3 1.3806235297 37.5686773146 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.847696062384500 @@ 4 2 -197.747826934382033 @@ 4 3 -197.687208808679202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4277 % Double Excitation Contribution (+/-): 0.0051 % / 99.5671 % ||T1||/||T2|| : 0.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.045493 | | 7 6 | 1 1 | 10 | | 0.045495 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.997800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.013080 Printed all double excitations greater than 0.199572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.9192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7133 % Double Excitation Contribution (+/-): 0.0959 % / 94.1908 % ||T1||/||T2|| : 0.2462 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 | 6 | | -0.168822 | | 3 2 | 1 1 | 4 | | 0.168815 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.969869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9988 Printed all single excitations greater than 0.047805 Printed all double excitations greater than 0.194203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7372 % Double Excitation Contribution (+/-): 1.4060 % / 1.8567 % ||T1||/||T2|| : 5.4451 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 | 6 | | 0.691996 | | 3 2 | 1 1 | 4 | | 0.692001 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.068308 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.068303 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.040151 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.041765 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.040151 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.041767 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.075032 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.075027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036126 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4794977335 13.0477970544 2 0.9838764763 26.7726408114 3 1.2701800873 34.5633583713 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.588334604818868 @@ 5 2 -198.083955862041165 @@ 5 3 -197.797652251032815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9830 % Double Excitation Contribution : 3.0170 % ||T1||/||T2|| : 5.6697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.961081 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.060845 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.063362 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.062385 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.041568 | | 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | 0.036131 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.052798 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.052798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.196960 Printed all double excitations greater than 0.034739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2990 % Double Excitation Contribution : 15.7010 % ||T1||/||T2|| : 2.3171 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 | | 0.911141 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.345415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.183629 Printed all double excitations greater than 0.079249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6071 % Double Excitation Contribution : 99.3929 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.052788 | | 3 7 | 1 1 | 35 | | 0.052788 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.704866 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.704866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.015583 Printed all double excitations greater than 0.199392 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0581681369 1.5828355232 2 0.9233908320 25.1267427056 3 1.2686901168 34.5228142122 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.009664201384766 @@ 5 2 -198.144441506325336 @@ 5 3 -197.799142221509612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6279 % Double Excitation Contribution (+/-): 0.0904 % / 0.2818 % ||T1||/||T2|| : 16.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012718 | | 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.019674 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | -0.017319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3524 % Double Excitation Contribution (+/-): 0.2366 % / 1.4110 % ||T1||/||T2|| : 7.7262 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 | | 0.985089 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.085332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198346 Printed all double excitations greater than 0.025672 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.3359 % Double Excitation Contribution (+/-): 0.3274 % / 68.3367 % ||T1||/||T2|| : 0.6755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.386984 | | 3 7 | 1 1 | 35 | | 0.386984 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.582697 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.582697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.111957 Printed all double excitations greater than 0.165728 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.316 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1150657430 3.1310981412 2 1.1506801462 31.3115995616 3 1.5048790415 40.9498417868 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.952766595365262 @@ 6 2 -197.917152192110592 @@ 6 3 -197.562953296866482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7579 % Double Excitation Contribution : 9.2421 % ||T1||/||T2|| : 3.1337 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 | | 0.950591 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.267201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1127 % Double Excitation Contribution : 80.8873 % ||T1||/||T2|| : 0.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.299471 | | 1 6 | 2 1 | 19 | | -0.198237 | | 5 2 | 1 1 | 7 | | -0.238784 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.897370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.087436 Printed all double excitations greater than 0.179875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8520 % Double Excitation Contribution : 21.1480 % ||T1||/||T2|| : 1.9310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.341225 | | 1 6 | 2 1 | 19 | | 0.417893 | | 5 2 | 2 1 | 8 | | 0.704742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.225806 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.253067 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | 0.217325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.177597 Printed all double excitations greater than 0.091974 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0890019552 2.4218663971 2 1.1217392667 30.5240781707 3 1.4841637825 40.3861509154 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.978830383177723 @@ 6 2 -197.946093071589900 @@ 6 3 -197.583668555855155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.2636 % / 1.7824 % ||T1||/||T2|| : 6.9193 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 | | 0.986465 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.111742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2325 % Double Excitation Contribution (+/-): 0.1658 % / 53.6017 % ||T1||/||T2|| : 0.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.507874 | | 1 6 | 2 1 | 19 | | -0.320465 | | 5 2 | 1 1 | 7 | | -0.298060 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.730173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.135989 Printed all double excitations greater than 0.146653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2312 % Double Excitation Contribution (+/-): 1.3216 % / 4.4471 % ||T1||/||T2|| : 4.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.711490 | | 5 2 | 2 1 | 8 | | 0.651416 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.141128 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.055708 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.078094 | | 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | -0.074071 | | 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | 0.063751 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | 0.062446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048037 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.317 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1150657430 3.1310981412 2 1.1506801462 31.3115995616 3 1.5048790415 40.9498417868 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.952766595365262 @@ 7 2 -197.917152192110592 @@ 7 3 -197.562953296866482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7579 % Double Excitation Contribution : 9.2421 % ||T1||/||T2|| : 3.1337 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 | | 0.950591 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.267201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.190534 Printed all double excitations greater than 0.060802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1127 % Double Excitation Contribution : 80.8873 % ||T1||/||T2|| : 0.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.299471 | | 1 7 | 2 1 | 20 | | -0.198237 | | 5 3 | 1 1 | 8 | | -0.238784 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.897370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.087436 Printed all double excitations greater than 0.179875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8520 % Double Excitation Contribution : 21.1480 % ||T1||/||T2|| : 1.9310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.341225 | | 1 7 | 2 1 | 20 | | 0.417893 | | 5 3 | 2 1 | 9 | | 0.704742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.225806 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.253067 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | 0.217325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.177597 Printed all double excitations greater than 0.091974 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0890019552 2.4218663971 2 1.1217392667 30.5240781707 3 1.4841637825 40.3861509154 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.978830383177723 @@ 7 2 -197.946093071589900 @@ 7 3 -197.583668555855155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9540 % Double Excitation Contribution (+/-): 0.2636 % / 1.7824 % ||T1||/||T2|| : 6.9193 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 | | 0.986465 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.111742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.5241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.2325 % Double Excitation Contribution (+/-): 0.1658 % / 53.6017 % ||T1||/||T2|| : 0.9273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.507874 | | 1 7 | 2 1 | 20 | | -0.320465 | | 5 3 | 1 1 | 8 | | -0.298060 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.730173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.135989 Printed all double excitations greater than 0.146653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2312 % Double Excitation Contribution (+/-): 1.3216 % / 4.4471 % ||T1||/||T2|| : 4.0416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.711490 | | 5 3 | 2 1 | 9 | | 0.651416 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.141128 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.055708 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.078094 | | 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | -0.074071 | | 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | 0.063751 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.062446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.194146 Printed all double excitations greater than 0.048037 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2701217462 34.5617708283 2 1.2701801470 34.5633599957 3 1.3676122704 37.2146229408 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.797710592164265 @@ 8 2 -197.797652191336766 @@ 8 3 -197.700220067906599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7091 % Double Excitation Contribution : 99.2909 % ||T1||/||T2|| : 0.0845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.057212 | | 3 6 | 1 1 | 10 | | -0.057204 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.704361 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.704271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.016841 Printed all double excitations greater than 0.199290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6069 % Double Excitation Contribution : 99.3931 % ||T1||/||T2|| : 0.0781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.052783 | | 3 6 | 1 1 | 10 | | 0.052779 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.704898 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.704836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.015581 Printed all double excitations greater than 0.199392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7559 % Double Excitation Contribution : 9.2441 % ||T1||/||T2|| : 3.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.673135 | | 3 6 | 1 1 | 10 | | -0.673163 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.152589 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.152582 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.101634 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.101627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.190532 Printed all double excitations greater than 0.060808 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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. 12 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2699592062 34.5573478907 2 1.2701151560 34.5615915009 3 1.3388284522 36.4313754046 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.797873132137937 @@ 8 2 -197.797717182327460 @@ 8 3 -197.729003886110377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 34.5573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5295 % Double Excitation Contribution (+/-): 0.0834 % / 95.3872 % ||T1||/||T2|| : 0.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.148804 | | 3 6 | 1 1 | 10 | | 0.148800 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.690225 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.690210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.042565 Printed all double excitations greater than 0.195418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7688 % Double Excitation Contribution (+/-): 0.0206 % / 97.2106 % ||T1||/||T2|| : 0.1687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.112748 | | 3 6 | 1 1 | 10 | | 0.112752 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.697060 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.697082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.033279 Printed all double excitations greater than 0.197212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6783 % Double Excitation Contribution (+/-): 1.3064 % / 2.0153 % ||T1||/||T2|| : 5.3949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.692351 | | 3 6 | 1 1 | 10 | | 0.692362 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.069585 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.069583 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.040973 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.042602 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.040972 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.042601 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.063864 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.039140 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.063861 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.039141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.196650 Printed all double excitations greater than 0.036451 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0678323383300778 Iter. 1: Coupled cluster CCSD energy : -199.0448446616040030 Iter. 2: Coupled cluster CCSD energy : -199.0544786890963564 Iter. 3: Coupled cluster CCSD energy : -199.0668007577722847 Iter. 4: Coupled cluster CCSD energy : -199.0679237019353991 Iter. 5: Coupled cluster CCSD energy : -199.0681676443119272 Iter. 6: Coupled cluster CCSD energy : -199.0681516423848052 Iter. 7: Coupled cluster CCSD energy : -199.0681794072714013 Iter. 8: Coupled cluster CCSD energy : -199.0681494155672340 Iter. 9: Coupled cluster CCSD energy : -199.0681443303416529 Iter. 10: Coupled cluster CCSD energy : -199.0681464561853034 Iter. 11: Coupled cluster CCSD energy : -199.0681445716618327 Iter. 12: Coupled cluster CCSD energy : -199.0681448831759326 Iter. 13: Coupled cluster CCSD energy : -199.0681444225386656 Iter. 14: Coupled cluster CCSD energy : -199.0681446067839033 Iter. 15: Coupled cluster CCSD energy : -199.0681447126697492 Iter. 16: Coupled cluster CCSD energy : -199.0681448085117609 Iter. 17: Coupled cluster CCSD energy : -199.0681448244401111 Iter. 18: Coupled cluster CCSD energy : -199.0681448222581196 CCSD energy converged to within 0.10D-07 is -199.068144822258 Final 2-norm of the CC vector function: 2.08481737D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6036352465 Total RSTAR energy: -199.0678323383 Total CCSD energy: -199.0681448223 +--------------------------------------------+ ! 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: 2617 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 0.1968358649 5.3561763462 2 0.1987544577 5.4083839114 3 0.5947420553 16.1837545732 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.871308957355637 @@ 1 2 -198.869390364578607 @@ 1 3 -198.473402766934498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0287 % Double Excitation Contribution : 99.9713 % ||T1||/||T2|| : 0.0169 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 | 16 | | 0.007658 | | 3 3 | 1 1 | 18 | | -0.007658 | | 6 6 | 1 1 | 32 | | -0.008452 | | 7 7 | 1 1 | 34 | | 0.008452 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.545554 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.545554 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.440380 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.440380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003387 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0449 % Double Excitation Contribution : 99.9551 % ||T1||/||T2|| : 0.0212 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 | 16 | | 0.007747 | | 3 3 | 1 1 | 18 | | 0.007747 | | 5 5 | 1 2 | 26 | | 0.012349 | | 6 6 | 1 1 | 32 | | -0.008536 | | 7 7 | 1 1 | 34 | | -0.008536 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.540511 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.540511 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.446314 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.446314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.004237 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9387 % Double Excitation Contribution : 90.0613 % ||T1||/||T2|| : 0.3322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.149294 | | 1 1 | 2 3 | 12 | | 0.102517 | | 5 5 | 1 2 | 26 | | -0.255104 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.896340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.063051 Printed all double excitations greater than 0.189801 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 0.8310591919 22.6142709715 2 1.3120285725 35.7021135819 3 1.3286384453 36.1540912102 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.237085630375532 @@ 1 2 -197.756116249715490 @@ 1 3 -197.739506376994569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8362 % Double Excitation Contribution (+/-): 0.1009 % / 3.0629 % ||T1||/||T2|| : 5.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.977948 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.149667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.3408 % Double Excitation Contribution (+/-): 0.8006 % / 40.8586 % ||T1||/||T2|| : 1.1834 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 | | -0.168942 | | 2 2 | 1 1 | 16 | | 0.391775 | | 3 3 | 1 1 | 18 | | 0.391775 | | 5 5 | 1 2 | 26 | | 0.335882 | | 6 6 | 1 1 | 32 | | 0.235580 | | 7 7 | 1 1 | 34 | | 0.235580 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.601522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.152762 Printed all double excitations greater than 0.129088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.1541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1492 % Double Excitation Contribution (+/-): 0.4688 % / 18.3820 % ||T1||/||T2|| : 2.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.190264 | | 2 2 | 1 1 | 16 | | 0.503768 | | 3 3 | 1 1 | 18 | | 0.503768 | | 5 5 | 1 2 | 26 | | -0.256752 | | 6 6 | 1 1 | 32 | | 0.284172 | | 7 7 | 1 1 | 34 | | 0.284172 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.410913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.180166 Printed all double excitations greater than 0.086835 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0555540194 1.5117017657 2 0.6008125810 16.3489419785 3 1.0618118316 28.8933697081 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.012590802878833 @@ 2 2 -198.467332241306309 @@ 2 3 -198.006332990666891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2776 % Double Excitation Contribution : 17.7224 % ||T1||/||T2|| : 2.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.905032 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.402391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.181414 Printed all double excitations greater than 0.084196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5320 % Double Excitation Contribution : 82.4680 % ||T1||/||T2|| : 0.4611 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 | 7 | | 0.087517 | | 5 6 | 1 1 | 17 | | -0.400404 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.877855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.083743 Printed all double excitations greater than 0.181624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5500 % Double Excitation Contribution : 99.4500 % ||T1||/||T2|| : 0.0744 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 | 7 | | 0.053420 | | 1 2 | 3 1 | 9 | | -0.017333 | | 5 6 | 1 1 | 17 | | -0.029430 | | 5 6 | 3 1 | 19 | | -0.028147 | | 5 6 | 5 1 | 21 | | -0.020436 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.752044 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.640695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.014833 Printed all double excitations greater than 0.199449 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0311887489 0.8486890282 2 0.5212349463 14.1835243884 3 1.0379991210 28.2453928920 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.036956073400404 @@ 2 2 -198.546909875920790 @@ 2 3 -198.030145701225422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3135 % Double Excitation Contribution (+/-): 0.1003 % / 3.5863 % ||T1||/||T2|| : 5.1113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.977961 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.176279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6773 % Double Excitation Contribution (+/-): 1.2137 % / 63.1091 % ||T1||/||T2|| : 0.7448 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 | 7 | | -0.157602 | | 5 6 | 1 1 | 17 | | 0.556905 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.770449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.119461 Printed all double excitations greater than 0.160403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6852 % Double Excitation Contribution (+/-): 0.3363 % / 97.9785 % ||T1||/||T2|| : 0.1309 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 | 7 | | -0.089145 | | 1 2 | 3 1 | 9 | | 0.029336 | | 5 6 | 1 1 | 17 | | 0.043348 | | 5 6 | 3 1 | 19 | | 0.058743 | | 5 6 | 5 1 | 21 | | 0.043473 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.803275 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.564099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.025963 Printed all double excitations greater than 0.198308 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0555540194 1.5117017657 2 0.6008125810 16.3489419785 3 1.0618118316 28.8933697081 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.012590802878833 @@ 3 2 -198.467332241306309 @@ 3 3 -198.006332990666891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2776 % Double Excitation Contribution : 17.7224 % ||T1||/||T2|| : 2.1547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.905032 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.402391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.181414 Printed all double excitations greater than 0.084196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5320 % Double Excitation Contribution : 82.4680 % ||T1||/||T2|| : 0.4611 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 | 8 | | 0.087517 | | 5 7 | 1 1 | 18 | | -0.400404 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.877855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.083743 Printed all double excitations greater than 0.181624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5500 % Double Excitation Contribution : 99.4500 % ||T1||/||T2|| : 0.0744 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 | 8 | | 0.053420 | | 1 3 | 3 1 | 10 | | -0.017333 | | 5 7 | 1 1 | 18 | | -0.029430 | | 5 7 | 3 1 | 20 | | -0.028147 | | 5 7 | 5 1 | 22 | | -0.020436 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.752044 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.640695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.014833 Printed all double excitations greater than 0.199449 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0311887489 0.8486890282 2 0.5212349463 14.1835243884 3 1.0379991210 28.2453928920 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.036956073400404 @@ 3 2 -198.546909875920790 @@ 3 3 -198.030145701225422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3135 % Double Excitation Contribution (+/-): 0.1003 % / 3.5863 % ||T1||/||T2|| : 5.1113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.977961 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.176279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.196279 Printed all double excitations greater than 0.038401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6773 % Double Excitation Contribution (+/-): 1.2137 % / 63.1091 % ||T1||/||T2|| : 0.7448 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 | 8 | | -0.157602 | | 5 7 | 1 1 | 18 | | 0.556905 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.770449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.119461 Printed all double excitations greater than 0.160403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6852 % Double Excitation Contribution (+/-): 0.3363 % / 97.9785 % ||T1||/||T2|| : 0.1309 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 | 8 | | -0.089145 | | 1 3 | 3 1 | 10 | | 0.029336 | | 5 7 | 1 1 | 18 | | 0.043348 | | 5 7 | 3 1 | 20 | | 0.058743 | | 5 7 | 5 1 | 22 | | 0.043473 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.803275 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.564099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.025963 Printed all double excitations greater than 0.198308 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.1968362521 5.3561868823 2 0.7023151145 19.1109664172 3 1.4548727884 39.5891024226 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.871308570159130 @@ 4 2 -198.365829707756859 @@ 4 3 -197.613272033826433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0145 % Double Excitation Contribution : 99.9855 % ||T1||/||T2|| : 0.0120 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 | 6 | | -0.005436 | | 3 2 | 1 1 | 4 | | -0.005436 | | 6 7 | 1 1 | 12 | | 0.005997 | | 7 6 | 1 1 | 10 | | 0.005997 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.774490 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.625181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.002404 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0662 % Double Excitation Contribution : 99.9338 % ||T1||/||T2|| : 0.0257 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 | 6 | | 0.014079 | | 3 2 | 1 1 | 4 | | 0.014079 | | 6 7 | 1 1 | 12 | | 0.010861 | | 7 6 | 1 1 | 10 | | 0.010861 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.605510 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.755067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.005146 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5230 % Double Excitation Contribution : 5.4770 % ||T1||/||T2|| : 4.1543 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 | 6 | | 0.654141 | | 3 2 | 1 1 | 4 | | -0.654247 | | 6 7 | 1 1 | 12 | | 0.211264 | | 7 6 | 1 1 | 10 | | -0.211303 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.079505 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.079497 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.115556 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.115572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.194446 Printed all double excitations greater than 0.046806 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.1943422522 5.2883216919 2 0.6151967645 16.7403555241 3 1.4009821466 38.1226634629 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.873802570091073 @@ 4 2 -198.452948057738865 @@ 4 3 -197.667162675641066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0563 % Double Excitation Contribution (+/-): 0.0292 % / 99.9145 % ||T1||/||T2|| : 0.0237 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 | 6 | | 0.010124 | | 3 2 | 1 1 | 4 | | -0.010124 | | 6 7 | 1 1 | 12 | | -0.012297 | | 7 6 | 1 1 | 10 | | 0.012297 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.789685 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.605061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.004744 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2350 % Double Excitation Contribution (+/-): 0.0643 % / 99.7008 % ||T1||/||T2|| : 0.0485 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 | 6 | | -0.026809 | | 3 2 | 1 1 | 4 | | 0.026809 | | 6 7 | 1 1 | 12 | | -0.019965 | | 7 6 | 1 1 | 10 | | 0.019965 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.584440 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.770245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.009695 Printed all double excitations greater than 0.199765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8590 % Double Excitation Contribution (+/-): 0.1249 % / 2.0161 % ||T1||/||T2|| : 6.7608 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 | 6 | | 0.634536 | | 3 2 | 1 1 | 4 | | 0.634536 | | 6 7 | 1 1 | 12 | | 0.294160 | | 7 6 | 1 1 | 10 | | 0.294160 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.069852 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.069852 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.041181 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.041181 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.045992 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.045992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029264 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 0.4864774695 13.2377253324 2 0.6961600816 18.9434794523 3 0.7429008477 20.2153603957 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.581667352745399 @@ 5 2 -198.371984740650845 @@ 5 3 -198.325243974594059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6980 % Double Excitation Contribution : 8.3020 % ||T1||/||T2|| : 3.3234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.930983 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.108453 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.109160 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.071772 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.136343 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.136343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0671 % Double Excitation Contribution : 99.9329 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.014197 | | 3 7 | 1 1 | 35 | | 0.014197 | | 6 2 | 1 1 | 19 | | -0.010915 | | 7 3 | 1 1 | 21 | | 0.010915 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.684198 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.684198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.005181 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7512 % Double Excitation Contribution : 94.2488 % ||T1||/||T2|| : 0.2470 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 | | -0.185954 | | 5 1 | 1 3 | 13 | | -0.148534 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.651357 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.651357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.047963 Printed all double excitations greater than 0.194164 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 0.0488904790 1.3303776089 2 0.2033137008 5.5324472279 3 0.9068615589 24.6769583038 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.019254343236099 @@ 5 2 -198.864831121448617 @@ 5 3 -198.161283263384661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6325 % Double Excitation Contribution (+/-): 0.0836 % / 0.2839 % ||T1||/||T2|| : 16.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994426 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199632 Printed all double excitations greater than 0.012124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1733 % Double Excitation Contribution (+/-): 0.0288 % / 99.7979 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.012977 | | 3 7 | 1 1 | 35 | | 0.012977 | | 5 1 | 1 2 | 7 | | 0.010474 | | 5 1 | 1 3 | 13 | | 0.031988 | | 6 2 | 1 1 | 19 | | -0.010062 | | 7 3 | 1 1 | 21 | | -0.010062 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.703326 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.703326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.008327 Printed all double excitations greater than 0.199827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4562 % Double Excitation Contribution (+/-): 0.0928 % / 4.4509 % ||T1||/||T2|| : 4.5835 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 | | 0.970558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.190798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.195403 Printed all double excitations greater than 0.042632 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.0831084073 2.2614948012 2 0.5702223147 15.5165384912 3 1.0475737032 28.5059305252 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.985036414990446 @@ 6 2 -198.497922507527250 @@ 6 3 -198.020571119087975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9820 % Double Excitation Contribution : 24.0180 % ||T1||/||T2|| : 1.7786 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 | | 0.869839 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.474310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.174335 Printed all double excitations greater than 0.098016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3294 % Double Excitation Contribution : 75.6706 % ||T1||/||T2|| : 0.5670 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 | | -0.477284 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.839332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.098650 Printed all double excitations greater than 0.173978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5524 % Double Excitation Contribution : 99.4476 % ||T1||/||T2|| : 0.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.058064 | | 1 6 | 3 1 | 20 | | -0.019585 | | 5 2 | 1 1 | 7 | | -0.025501 | | 5 2 | 3 1 | 9 | | -0.024402 | | 5 2 | 5 1 | 11 | | -0.018521 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.696660 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.703600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.014865 Printed all double excitations greater than 0.199447 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0731063794 1.9893257779 2 0.4830750947 13.1451420044 3 1.0632958810 28.9337527465 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.995038442863660 @@ 6 2 -198.585069727550120 @@ 6 3 -198.004848941266630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6438 % Double Excitation Contribution (+/-): 0.0850 % / 5.2712 % ||T1||/||T2|| : 4.2035 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 | | 0.969832 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.219867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9340 % Double Excitation Contribution (+/-): 0.9366 % / 52.1293 % ||T1||/||T2|| : 0.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.156136 | | 5 2 | 1 1 | 7 | | -0.651118 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.697868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.137017 Printed all double excitations greater than 0.145693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1546 % Double Excitation Contribution (+/-): 0.3609 % / 97.4845 % ||T1||/||T2|| : 0.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.122348 | | 1 6 | 3 1 | 20 | | -0.037889 | | 5 2 | 3 1 | 9 | | -0.048189 | | 5 2 | 5 1 | 11 | | -0.038283 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.682205 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.703727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.029357 Printed all double excitations greater than 0.197834 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.0831084073 2.2614948012 2 0.5702223147 15.5165384912 3 1.0475737032 28.5059305252 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.985036414990446 @@ 7 2 -198.497922507527250 @@ 7 3 -198.020571119087975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.9820 % Double Excitation Contribution : 24.0180 % ||T1||/||T2|| : 1.7786 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 | | 0.869839 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.474310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.174335 Printed all double excitations greater than 0.098016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3294 % Double Excitation Contribution : 75.6706 % ||T1||/||T2|| : 0.5670 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 | | -0.477284 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.839332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.098650 Printed all double excitations greater than 0.173978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5524 % Double Excitation Contribution : 99.4476 % ||T1||/||T2|| : 0.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.058064 | | 1 7 | 3 1 | 21 | | -0.019585 | | 5 3 | 1 1 | 8 | | -0.025501 | | 5 3 | 3 1 | 10 | | -0.024402 | | 5 3 | 5 1 | 12 | | -0.018521 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.696660 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.703600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.014865 Printed all double excitations greater than 0.199447 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0731063794 1.9893257779 2 0.4830750947 13.1451420044 3 1.0632958810 28.9337527465 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.995038442863660 @@ 7 2 -198.585069727550092 @@ 7 3 -198.004848941266630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6438 % Double Excitation Contribution (+/-): 0.0850 % / 5.2712 % ||T1||/||T2|| : 4.2035 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 | | 0.969832 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.219867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.194570 Printed all double excitations greater than 0.046287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9340 % Double Excitation Contribution (+/-): 0.9366 % / 52.1293 % ||T1||/||T2|| : 0.9405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.156136 | | 5 3 | 1 1 | 8 | | -0.651118 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.697868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.137017 Printed all double excitations greater than 0.145693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1546 % Double Excitation Contribution (+/-): 0.3609 % / 97.4845 % ||T1||/||T2|| : 0.1484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.122348 | | 1 7 | 3 1 | 21 | | -0.037889 | | 5 3 | 3 1 | 10 | | -0.048189 | | 5 3 | 5 1 | 12 | | -0.038283 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.682205 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.703727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.029357 Printed all double excitations greater than 0.197834 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.2010426897 5.4706498707 2 0.6961600816 18.9434794525 3 1.4145237109 38.4911481705 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.867102132606220 @@ 8 2 -198.371984740641295 @@ 8 3 -197.653621111389413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0152 % Double Excitation Contribution : 99.9848 % ||T1||/||T2|| : 0.0123 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.006643 | | 3 6 | 1 1 | 10 | | -0.006643 | | 6 3 | 1 1 | 6 | | -0.005016 | | 7 2 | 1 1 | 4 | | 0.005016 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.704007 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.704007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.002465 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0671 % Double Excitation Contribution : 99.9329 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.014197 | | 3 6 | 1 1 | 10 | | 0.014197 | | 6 3 | 1 1 | 6 | | 0.010915 | | 7 2 | 1 1 | 4 | | 0.010915 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.684198 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.684198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.005181 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4680 % Double Excitation Contribution : 4.5320 % ||T1||/||T2|| : 4.5897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.673593 | | 3 6 | 1 1 | 10 | | -0.673604 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.104374 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.104372 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | -0.057451 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | 0.057451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195415 Printed all double excitations greater than 0.042577 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.2024005437 5.5075989585 2 0.6074684659 16.5300578223 3 1.3673971107 37.2087681475 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.865744278573402 @@ 8 2 -198.460676356311239 @@ 8 3 -197.700747711532586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0599 % Double Excitation Contribution (+/-): 0.0288 % / 99.9114 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.013143 | | 3 6 | 1 1 | 10 | | 0.013143 | | 6 3 | 1 1 | 6 | | -0.009961 | | 7 2 | 1 1 | 4 | | -0.009961 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703755 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.004893 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2351 % Double Excitation Contribution (+/-): 0.0648 % / 99.7002 % ||T1||/||T2|| : 0.0485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.026412 | | 3 6 | 1 1 | 10 | | 0.026412 | | 6 3 | 1 1 | 6 | | -0.020490 | | 7 2 | 1 1 | 4 | | 0.020490 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.683390 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.683390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.009697 Printed all double excitations greater than 0.199765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3993 % Double Excitation Contribution (+/-): 0.1838 % / 1.4169 % ||T1||/||T2|| : 7.8405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.665214 | | 3 6 | 1 1 | 10 | | 0.665218 | | 6 3 | 1 1 | 6 | | 0.222176 | | 7 2 | 1 1 | 4 | | 0.222176 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.045789 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.045788 | | 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.032267 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.047922 | | 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.032267 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.047922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.198393 Printed all double excitations greater than 0.025304 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0681448222581196 Iter. 1: Coupled cluster CC3 energy : -199.0865727642727450 Iter. 2: Coupled cluster CC3 energy : -199.0846665068345658 Iter. 3: Coupled cluster CC3 energy : -199.0885326289389354 Iter. 4: Coupled cluster CC3 energy : -199.0887257926669918 Iter. 5: Coupled cluster CC3 energy : -199.0886766911450820 Iter. 6: Coupled cluster CC3 energy : -199.0887376442985328 Iter. 7: Coupled cluster CC3 energy : -199.0886921548379007 Iter. 8: Coupled cluster CC3 energy : -199.0887290301681389 Iter. 9: Coupled cluster CC3 energy : -199.0887219958857770 Iter. 10: Coupled cluster CC3 energy : -199.0887226967957986 Iter. 11: Coupled cluster CC3 energy : -199.0887207753420114 Iter. 12: Coupled cluster CC3 energy : -199.0887212012640362 Iter. 13: Coupled cluster CC3 energy : -199.0887211077506151 Iter. 14: Coupled cluster CC3 energy : -199.0887210206755071 Iter. 15: Coupled cluster CC3 energy : -199.0887211283709917 Iter. 16: Coupled cluster CC3 energy : -199.0887212375996000 Iter. 17: Coupled cluster CC3 energy : -199.0887212537283801 Iter. 18: Coupled cluster CC3 energy : -199.0887212547362708 CC3 energy converged to within 0.10D-07 is -199.088721254736 Final 2-norm of the CC vector function: 4.22985518D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6036352465 Total RSTAR energy: -199.0681448223 Total CC3 energy: -199.0887212547 +--------------------------------------------+ ! 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: 2617 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= 0.594742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0979444731 2.6652046889 2 0.1008974178 2.7455584024 3 0.5050823656 13.7439903080 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.990776781631610 @@ 1 2 -198.987823836906330 @@ 1 3 -198.583638889136665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0218 % Double Excitation Contribution : 99.9782 % ||T1||/||T2|| : 0.0148 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 | 16 | | 0.006450 | | 3 3 | 1 1 | 18 | | -0.006450 | | 6 6 | 1 1 | 32 | | -0.007349 | | 6 6 | 2 1 | 33 | | -0.003063 | | 7 7 | 1 1 | 34 | | 0.007349 | | 7 7 | 2 1 | 35 | | 0.003063 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.556278 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.556278 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.426813 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.426813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.002951 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0340 % Double Excitation Contribution : 99.9660 % ||T1||/||T2|| : 0.0184 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 | 16 | | 0.006543 | | 3 3 | 1 1 | 18 | | 0.006543 | | 5 5 | 1 2 | 26 | | 0.010595 | | 6 6 | 1 1 | 32 | | -0.007476 | | 7 7 | 1 1 | 34 | | -0.007476 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.545919 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.545919 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.439675 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.439675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003687 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0358 % Double Excitation Contribution : 93.9642 % ||T1||/||T2|| : 0.2534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.115565 | | 1 1 | 2 3 | 12 | | 0.077366 | | 5 5 | 1 2 | 26 | | -0.198414 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.213886 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.213886 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.793127 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.293043 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.293043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.049136 Printed all double excitations greater than 0.193870 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= 0.505082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099874 2.717698 2 0.102792 2.797103 3 0.507821 13.818501 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= 0.507821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099816 2.716134 2 0.102735 2.795561 3 0.507743 13.816402 Converged root to diff. 0.000077 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.580977792468985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0220 % Double Excitation Contribution : 99.9780 % ||T1||/||T2|| : 0.0148 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 | 16 | | 0.006484 | | 3 3 | 1 1 | 18 | | -0.006484 | | 6 6 | 1 1 | 32 | | -0.007384 | | 6 6 | 2 1 | 33 | | -0.003058 | | 7 7 | 1 1 | 34 | | 0.007384 | | 7 7 | 2 1 | 35 | | 0.003058 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.555844 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.555844 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.427369 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.427369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.002964 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0341 % Double Excitation Contribution : 99.9659 % ||T1||/||T2|| : 0.0185 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 | 16 | | 0.006570 | | 3 3 | 1 1 | 18 | | 0.006570 | | 5 5 | 1 2 | 26 | | 0.010601 | | 6 6 | 1 1 | 32 | | -0.007498 | | 7 7 | 1 1 | 34 | | -0.007498 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.545685 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.545685 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.439964 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.439964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003694 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1384 % Double Excitation Contribution : 93.8616 % ||T1||/||T2|| : 0.2557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.116871 | | 1 1 | 2 3 | 12 | | 0.078283 | | 5 5 | 1 2 | 26 | | -0.199863 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.209208 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.209208 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.799355 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.287082 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.287082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.049552 Printed all double excitations greater than 0.193764 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= 0.102735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107698 2.930618 2 0.110494 3.006693 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= 0.110494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107560 2.926843 2 0.110357 3.002970 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= 0.110357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107562 2.926910 2 0.110360 3.003036 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.978361713535065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0225 % Double Excitation Contribution : 99.9775 % ||T1||/||T2|| : 0.0150 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 | 16 | | 0.006595 | | 3 3 | 1 1 | 18 | | -0.006595 | | 6 6 | 1 1 | 32 | | -0.007482 | | 6 6 | 2 1 | 33 | | -0.003046 | | 7 7 | 1 1 | 34 | | 0.007482 | | 7 7 | 2 1 | 35 | | 0.003046 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.554244 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.554244 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.429415 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.429415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003003 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0349 % Double Excitation Contribution : 99.9651 % ||T1||/||T2|| : 0.0187 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 | 16 | | 0.006692 | | 3 3 | 1 1 | 18 | | 0.006692 | | 5 5 | 1 2 | 26 | | 0.010659 | | 6 6 | 1 1 | 32 | | -0.007595 | | 7 7 | 1 1 | 34 | | -0.007595 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.544800 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.544800 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.441045 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.441045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.003734 Printed all double excitations greater than 0.199965 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107612 2.928271 Converged root to diff. -0.000050 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.981109269858365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0225 % Double Excitation Contribution : 99.9775 % ||T1||/||T2|| : 0.0150 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 | 16 | | 0.006595 | | 3 3 | 1 1 | 18 | | -0.006595 | | 6 6 | 1 1 | 32 | | -0.007482 | | 6 6 | 2 1 | 33 | | -0.003046 | | 7 7 | 1 1 | 34 | | 0.007482 | | 7 7 | 2 1 | 35 | | 0.003046 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.554244 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.554244 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.429415 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.429415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.003003 Printed all double excitations greater than 0.199977 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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= 1.328638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8290837328 22.5605159962 2 1.2081652912 32.8758499292 3 1.3148952813 35.7801206953 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.259637521910491 @@ 1 2 -197.880555963491616 @@ 1 3 -197.773825973436630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3602 % Double Excitation Contribution (+/-): 0.0944 % / 4.5454 % ||T1||/||T2|| : 4.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.970682 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.190692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3828 % Double Excitation Contribution (+/-): 1.3093 % / 61.3079 % ||T1||/||T2|| : 0.7727 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 | | -0.141805 | | 1 1 | 1 3 | 11 | | -0.125991 | | 5 5 | 1 2 | 26 | | 0.555349 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.761436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.122283 Printed all double excitations greater than 0.158262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3258 % Double Excitation Contribution (+/-): 0.1675 % / 3.5067 % ||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 | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.588649 | | 3 3 | 1 1 | 18 | | 0.588649 | | 6 6 | 1 1 | 32 | | 0.343011 | | 7 7 | 1 1 | 34 | | 0.343011 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.096257 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.096257 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057268 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.045032 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.045032 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.056882 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.056882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038336 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= 1.314895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.829145 22.562190 2 1.208574 32.886965 3 1.314931 35.781095 Converged root to diff. -0.000036 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.773790159910817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3659 % Double Excitation Contribution (+/-): 0.0944 % / 4.5397 % ||T1||/||T2|| : 4.5364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.970710 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.190552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3675 % Double Excitation Contribution (+/-): 1.3097 % / 61.3228 % ||T1||/||T2|| : 0.7724 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 | | -0.141894 | | 1 1 | 1 3 | 11 | | -0.126116 | | 5 5 | 1 2 | 26 | | 0.555092 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.761497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.122258 Printed all double excitations greater than 0.158281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3255 % Double Excitation Contribution (+/-): 0.1673 % / 3.5072 % ||T1||/||T2|| : 5.1201 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 | 16 | | 0.588671 | | 3 3 | 1 1 | 18 | | 0.588671 | | 6 6 | 1 1 | 32 | | 0.342951 | | 7 7 | 1 1 | 34 | | 0.342951 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.096222 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.096222 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057504 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.044994 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.044994 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.056866 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.056866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038338 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= 1.208574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.829611 22.574859 2 1.211653 32.970767 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= 1.211653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.829600 22.574576 2 1.211569 32.968458 Converged root to diff. 0.000085 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.877152667410797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4076 % Double Excitation Contribution (+/-): 0.0945 % / 4.4980 % ||T1||/||T2|| : 4.5580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.970914 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.189539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.195354 Printed all double excitations greater than 0.042860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.2659 % Double Excitation Contribution (+/-): 1.3111 % / 61.4230 % ||T1||/||T2|| : 0.7707 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 | | -0.142471 | | 1 1 | 1 3 | 11 | | -0.127751 | | 5 5 | 1 2 | 26 | | 0.553082 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.761810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.122092 Printed all double excitations greater than 0.158410 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.829600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831096 22.615264 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.831096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831094 22.615221 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.257627155048340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5392 % Double Excitation Contribution (+/-): 0.0945 % / 4.3663 % ||T1||/||T2|| : 4.6279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.971558 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.186293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195488 Printed all double excitations greater than 0.042241 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.061812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0441191845 1.2005440792 2 0.4952678508 13.4769237759 3 0.9480900584 25.7988428438 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.044602070281798 @@ 2 2 -198.593453403903055 @@ 2 3 -198.140631196370748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9410 % Double Excitation Contribution : 26.0590 % ||T1||/||T2|| : 1.6845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.857975 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.494914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.171978 Printed all double excitations greater than 0.102096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1756 % Double Excitation Contribution : 76.8244 % ||T1||/||T2|| : 0.5492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.469795 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.852182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.096282 Printed all double excitations greater than 0.175299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4202 % Double Excitation Contribution : 99.5798 % ||T1||/||T2|| : 0.0650 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 | 7 | | 0.044760 | | 1 2 | 3 1 | 9 | | -0.015150 | | 5 6 | 1 1 | 17 | | -0.029710 | | 5 6 | 3 1 | 19 | | -0.024864 | | 5 6 | 5 1 | 21 | | -0.018036 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.759567 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.633610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.012964 Printed all double excitations greater than 0.199579 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= 0.948090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044843 1.220250 2 0.499070 13.580394 3 0.950827 25.873308 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= 0.950827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044826 1.219781 2 0.498984 13.578033 3 0.950763 25.871569 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.137958574361704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2089 % Double Excitation Contribution : 25.7911 % ||T1||/||T2|| : 1.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.859532 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.492237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.172289 Printed all double excitations greater than 0.101570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0413 % Double Excitation Contribution : 76.9587 % ||T1||/||T2|| : 0.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.468203 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.852609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.096003 Printed all double excitations greater than 0.175452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4244 % Double Excitation Contribution : 99.5756 % ||T1||/||T2|| : 0.0653 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 | 7 | | 0.044978 | | 1 2 | 3 1 | 9 | | -0.015194 | | 5 6 | 1 1 | 17 | | -0.029946 | | 5 6 | 3 1 | 19 | | -0.024902 | | 5 6 | 5 1 | 21 | | -0.018086 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.759214 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.633935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.013029 Printed all double excitations greater than 0.199575 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= 0.498984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047374 1.289099 2 0.511633 13.922233 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= 0.511633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047307 1.287293 2 0.511327 13.913916 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= 0.511327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047309 1.287336 2 0.511335 13.914126 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.577386511911129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0895 % Double Excitation Contribution : 24.9105 % ||T1||/||T2|| : 1.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.864628 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.483324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.173308 Printed all double excitations greater than 0.099821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5708 % Double Excitation Contribution : 77.4292 % ||T1||/||T2|| : 0.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | -0.462613 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.854225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.095018 Printed all double excitations greater than 0.175988 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049491 1.346719 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049482 1.346465 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.039239569892857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8002 % Double Excitation Contribution : 24.1998 % ||T1||/||T2|| : 1.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.868718 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.476004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.174127 Printed all double excitations greater than 0.098387 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.037999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0269397263 0.7330672437 2 0.4073836913 11.0854741450 3 0.9233093235 25.1245247468 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.061781528405646 @@ 2 2 -198.681337563430333 @@ 2 3 -198.165411931220405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0939 % Double Excitation Contribution (+/-): 0.0880 % / 5.8181 % ||T1||/||T2|| : 3.9914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.966783 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.230323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.1527 % Double Excitation Contribution (+/-): 1.0511 % / 54.7962 % ||T1||/||T2|| : 0.8892 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 | 7 | | -0.133403 | | 5 6 | 1 1 | 17 | | 0.640796 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.722848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.132895 Printed all double excitations greater than 0.149462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2349 % Double Excitation Contribution (+/-): 0.3433 % / 98.4218 % ||T1||/||T2|| : 0.1118 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 | 7 | | -0.072300 | | 1 2 | 3 1 | 9 | | 0.023970 | | 5 6 | 1 1 | 17 | | 0.042445 | | 5 6 | 3 1 | 19 | | 0.053207 | | 5 6 | 5 1 | 21 | | 0.039566 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.834726 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.521799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.022225 Printed all double excitations greater than 0.198761 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= 0.923309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027474 0.747605 2 0.411467 11.196596 3 0.926199 25.203144 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= 0.926199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027462 0.747268 2 0.411368 11.193886 3 0.926129 25.201242 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.162592610533324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1743 % Double Excitation Contribution (+/-): 0.0881 % / 5.7376 % ||T1||/||T2|| : 4.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.967194 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.228610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9915 % Double Excitation Contribution (+/-): 1.0573 % / 54.9512 % ||T1||/||T2|| : 0.8863 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 | 7 | | -0.134238 | | 5 6 | 1 1 | 17 | | 0.639123 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.723594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.132652 Printed all double excitations greater than 0.149678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2480 % Double Excitation Contribution (+/-): 0.3431 % / 98.4089 % ||T1||/||T2|| : 0.1124 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 | 7 | | -0.072800 | | 1 2 | 3 1 | 9 | | 0.024128 | | 5 6 | 1 1 | 17 | | 0.042803 | | 5 6 | 3 1 | 19 | | 0.053260 | | 5 6 | 5 1 | 21 | | 0.039620 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.833204 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.524042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.022343 Printed all double excitations greater than 0.198748 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= 0.411368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029580 0.804914 2 0.426466 11.604737 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= 0.426466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029525 0.803419 2 0.426085 11.594349 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= 0.426085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029526 0.803446 2 0.426094 11.594602 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.662627457783316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4613 % Double Excitation Contribution (+/-): 0.0886 % / 5.4500 % ||T1||/||T2|| : 4.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.968662 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.222386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3210 % Double Excitation Contribution (+/-): 1.0797 % / 55.5993 % ||T1||/||T2|| : 0.8743 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 | 7 | | -0.137346 | | 5 6 | 1 1 | 17 | | 0.632301 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.726888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.131637 Printed all double excitations greater than 0.150571 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030905 0.840960 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.030905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030904 0.840944 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 -199.057817134107154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6314 % Double Excitation Contribution (+/-): 0.0890 % / 5.2796 % ||T1||/||T2|| : 4.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.969530 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.218614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046341 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.061812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0441191845 1.2005440792 2 0.4952678508 13.4769237759 3 0.9480900584 25.7988428438 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.044602070281798 @@ 3 2 -198.593453403903055 @@ 3 3 -198.140631196370720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9410 % Double Excitation Contribution : 26.0590 % ||T1||/||T2|| : 1.6845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.857975 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.494914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.171978 Printed all double excitations greater than 0.102096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1756 % Double Excitation Contribution : 76.8244 % ||T1||/||T2|| : 0.5492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.469795 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.852182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.096282 Printed all double excitations greater than 0.175299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4202 % Double Excitation Contribution : 99.5798 % ||T1||/||T2|| : 0.0650 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 | 8 | | 0.044760 | | 1 3 | 3 1 | 10 | | -0.015150 | | 5 7 | 1 1 | 18 | | -0.029710 | | 5 7 | 3 1 | 20 | | -0.024864 | | 5 7 | 5 1 | 22 | | -0.018036 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.759567 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.633610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.012964 Printed all double excitations greater than 0.199579 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= 0.948090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044843 1.220250 2 0.499070 13.580394 3 0.950827 25.873308 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= 0.950827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.044826 1.219781 2 0.498984 13.578033 3 0.950763 25.871569 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.137958574361704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2089 % Double Excitation Contribution : 25.7911 % ||T1||/||T2|| : 1.6963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.859532 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.492237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.172289 Printed all double excitations greater than 0.101570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.0413 % Double Excitation Contribution : 76.9587 % ||T1||/||T2|| : 0.5472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.468203 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.852609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.096003 Printed all double excitations greater than 0.175452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4244 % Double Excitation Contribution : 99.5756 % ||T1||/||T2|| : 0.0653 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 | 8 | | 0.044978 | | 1 3 | 3 1 | 10 | | -0.015194 | | 5 7 | 1 1 | 18 | | -0.029946 | | 5 7 | 3 1 | 20 | | -0.024902 | | 5 7 | 5 1 | 22 | | -0.018086 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.759214 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.633935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.013029 Printed all double excitations greater than 0.199575 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= 0.498984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047374 1.289099 2 0.511633 13.922233 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= 0.511633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047307 1.287293 2 0.511327 13.913916 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= 0.511327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.047309 1.287336 2 0.511335 13.914126 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.577386511911129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.0895 % Double Excitation Contribution : 24.9105 % ||T1||/||T2|| : 1.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.864628 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.483324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.173308 Printed all double excitations greater than 0.099821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5708 % Double Excitation Contribution : 77.4292 % ||T1||/||T2|| : 0.5399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | -0.462613 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.854225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.095018 Printed all double excitations greater than 0.175988 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.047309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049491 1.346719 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.049491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.049482 1.346465 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.039239569892857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8002 % Double Excitation Contribution : 24.1998 % ||T1||/||T2|| : 1.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.868718 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.476004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.174127 Printed all double excitations greater than 0.098387 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.037999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0269397263 0.7330672437 2 0.4073836913 11.0854741450 3 0.9233093235 25.1245247468 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.061781528405646 @@ 3 2 -198.681337563430333 @@ 3 3 -198.165411931220405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0939 % Double Excitation Contribution (+/-): 0.0880 % / 5.8181 % ||T1||/||T2|| : 3.9914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.966783 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.230323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.194004 Printed all double excitations greater than 0.048605 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.1527 % Double Excitation Contribution (+/-): 1.0511 % / 54.7962 % ||T1||/||T2|| : 0.8892 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 | 8 | | -0.133403 | | 5 7 | 1 1 | 18 | | 0.640796 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.722848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.132895 Printed all double excitations greater than 0.149462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2349 % Double Excitation Contribution (+/-): 0.3433 % / 98.4218 % ||T1||/||T2|| : 0.1118 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 | 8 | | -0.072300 | | 1 3 | 3 1 | 10 | | 0.023970 | | 5 7 | 1 1 | 18 | | 0.042445 | | 5 7 | 3 1 | 20 | | 0.053207 | | 5 7 | 5 1 | 22 | | 0.039566 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.834726 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.521799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.022225 Printed all double excitations greater than 0.198761 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= 0.923309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027474 0.747605 2 0.411467 11.196596 3 0.926199 25.203144 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= 0.926199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027462 0.747268 2 0.411368 11.193886 3 0.926129 25.201242 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.162592610533295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1743 % Double Excitation Contribution (+/-): 0.0881 % / 5.7376 % ||T1||/||T2|| : 4.0206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.967194 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.228610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.194087 Printed all double excitations greater than 0.048273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9915 % Double Excitation Contribution (+/-): 1.0573 % / 54.9512 % ||T1||/||T2|| : 0.8863 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 | 8 | | -0.134238 | | 5 7 | 1 1 | 18 | | 0.639123 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.723594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.132652 Printed all double excitations greater than 0.149678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2480 % Double Excitation Contribution (+/-): 0.3431 % / 98.4089 % ||T1||/||T2|| : 0.1124 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 | 8 | | -0.072800 | | 1 3 | 3 1 | 10 | | 0.024128 | | 5 7 | 1 1 | 18 | | 0.042803 | | 5 7 | 3 1 | 20 | | 0.053260 | | 5 7 | 5 1 | 22 | | 0.039620 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.833204 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.524042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.022343 Printed all double excitations greater than 0.198748 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= 0.411368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029580 0.804914 2 0.426466 11.604737 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= 0.426466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029525 0.803419 2 0.426085 11.594349 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= 0.426085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.029526 0.803446 2 0.426094 11.594602 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.662627457783316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4613 % Double Excitation Contribution (+/-): 0.0886 % / 5.4500 % ||T1||/||T2|| : 4.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.968662 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.222386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.194382 Printed all double excitations greater than 0.047069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.3210 % Double Excitation Contribution (+/-): 1.0797 % / 55.5993 % ||T1||/||T2|| : 0.8743 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 | 8 | | -0.137346 | | 5 7 | 1 1 | 18 | | 0.632301 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.726888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.131637 Printed all double excitations greater than 0.150571 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.029526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030905 0.840960 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.030905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030904 0.840944 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 -199.057817134107154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.8409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6314 % Double Excitation Contribution (+/-): 0.0890 % / 5.2796 % ||T1||/||T2|| : 4.1984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.969530 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.218614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.194557 Printed all double excitations greater than 0.046341 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.454873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0744720605 2.0264878498 2 0.4416378568 12.0175774042 3 1.4461019484 39.3504357251 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.014249194286151 @@ 4 2 -198.647083397894505 @@ 4 3 -197.642619306321649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0100 % Double Excitation Contribution : 99.9900 % ||T1||/||T2|| : 0.0100 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 | 6 | | -0.004289 | | 3 2 | 1 1 | 4 | | -0.004289 | | 6 7 | 1 1 | 12 | | 0.004959 | | 6 7 | 2 1 | 13 | | 0.002211 | | 7 6 | 1 1 | 10 | | 0.004959 | | 7 6 | 2 1 | 11 | | 0.002211 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.799858 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.592477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0173 % Double Excitation Contribution : 99.9827 % ||T1||/||T2|| : 0.0132 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 | 6 | | 0.007082 | | 2 3 | 2 1 | 7 | | 0.002718 | | 3 2 | 1 1 | 4 | | 0.007083 | | 3 2 | 2 1 | 5 | | 0.002718 | | 6 7 | 1 1 | 12 | | 0.004988 | | 7 6 | 1 1 | 10 | | 0.004988 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.587388 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.794298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.002634 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4196 % Double Excitation Contribution : 10.5804 % ||T1||/||T2|| : 2.9071 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 | 6 | | 0.639145 | | 3 2 | 1 1 | 4 | | -0.639212 | | 6 7 | 1 1 | 12 | | 0.196320 | | 7 6 | 1 1 | 10 | | -0.196337 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.120511 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.120490 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.165092 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.165114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.189124 Printed all double excitations greater than 0.065055 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= 1.446102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074772 2.034660 2 0.442634 12.044694 3 1.446139 39.351433 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.642582651269151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0100 % Double Excitation Contribution : 99.9900 % ||T1||/||T2|| : 0.0100 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 | 6 | | -0.004292 | | 3 2 | 1 1 | 4 | | -0.004292 | | 6 7 | 1 1 | 12 | | 0.004964 | | 6 7 | 2 1 | 13 | | 0.002211 | | 7 6 | 1 1 | 10 | | 0.004964 | | 7 6 | 2 1 | 11 | | 0.002211 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.799688 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.592706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution : 99.9825 % ||T1||/||T2|| : 0.0132 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 | 6 | | 0.007105 | | 2 3 | 2 1 | 7 | | 0.002719 | | 3 2 | 1 1 | 4 | | 0.007105 | | 3 2 | 2 1 | 5 | | 0.002719 | | 6 7 | 1 1 | 12 | | 0.005009 | | 7 6 | 1 1 | 10 | | 0.005009 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.587574 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.794084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.002642 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4429 % Double Excitation Contribution : 10.5571 % ||T1||/||T2|| : 2.9107 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 | 6 | | 0.639188 | | 3 2 | 1 1 | 4 | | -0.639250 | | 6 7 | 1 1 | 12 | | 0.196485 | | 7 6 | 1 1 | 10 | | -0.196501 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.120462 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.120442 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.164832 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.164852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.189149 Printed all double excitations greater than 0.064983 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= 0.442634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101174 2.753075 2 0.519824 14.145144 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= 0.519824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099561 2.709202 2 0.515645 14.031417 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= 0.515645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099650 2.711615 2 0.515877 14.037717 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= 0.515877 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.099645 2.711481 2 0.515864 14.037365 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.572857572186621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0110 % Double Excitation Contribution : 99.9890 % ||T1||/||T2|| : 0.0105 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 | 6 | | -0.004593 | | 3 2 | 1 1 | 4 | | -0.004593 | | 6 7 | 1 1 | 12 | | 0.005226 | | 6 7 | 2 1 | 13 | | 0.002170 | | 7 6 | 1 1 | 10 | | 0.005226 | | 7 6 | 2 1 | 11 | | 0.002170 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.789132 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.606597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.002099 Printed all double excitations greater than 0.199989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0165 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 | 6 | | 0.009000 | | 3 2 | 1 1 | 4 | | 0.009000 | | 6 7 | 1 1 | 12 | | 0.006588 | | 7 6 | 1 1 | 10 | | 0.006588 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.597920 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.780124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003309 Printed all double excitations greater than 0.199973 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.099645 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107753 2.932114 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107607 2.928147 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107610 2.928219 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.981111194070508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0114 % Double Excitation Contribution : 99.9886 % ||T1||/||T2|| : 0.0107 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 | 6 | | -0.004682 | | 3 2 | 1 1 | 4 | | -0.004682 | | 6 7 | 1 1 | 12 | | 0.005311 | | 6 7 | 2 1 | 13 | | 0.002162 | | 7 6 | 1 1 | 10 | | 0.005311 | | 7 6 | 2 1 | 11 | | 0.002162 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.786787 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.609613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.002131 Printed all double excitations greater than 0.199989 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.400982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0708718980 1.9285224473 2 0.3525108635 9.5923085455 3 1.3890784797 37.7987482076 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.017849356695422 @@ 4 2 -198.736210391214058 @@ 4 3 -197.699642775084527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0390 % Double Excitation Contribution (+/-): 0.0335 % / 99.9275 % ||T1||/||T2|| : 0.0198 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 | 6 | | 0.007882 | | 3 2 | 1 1 | 4 | | -0.007882 | | 6 7 | 1 1 | 12 | | -0.010250 | | 6 7 | 2 1 | 13 | | -0.004655 | | 7 6 | 1 1 | 10 | | 0.010250 | | 7 6 | 2 1 | 11 | | 0.004655 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.834544 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.541694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.003950 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution (+/-): 0.0598 % / 99.8800 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.013683 | | 2 3 | 2 1 | 7 | | -0.005442 | | 3 2 | 1 1 | 4 | | 0.013683 | | 3 2 | 2 1 | 5 | | 0.005442 | | 6 7 | 1 1 | 12 | | -0.008351 | | 7 6 | 1 1 | 10 | | 0.008351 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.536169 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.829640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.004904 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3093 % Double Excitation Contribution (+/-): 0.1891 % / 4.5016 % ||T1||/||T2|| : 4.5076 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 | 6 | | 0.624427 | | 3 2 | 1 1 | 4 | | 0.624427 | | 6 7 | 1 1 | 12 | | 0.294123 | | 7 6 | 1 1 | 10 | | 0.294123 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.115930 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.115930 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.062123 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.062123 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.058649 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.058649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.195253 Printed all double excitations greater than 0.043316 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= 1.389078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.071297 1.940091 2 0.353846 9.628629 3 1.389131 37.800176 Converged root to diff. -0.000052 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.699590293556923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0391 % Double Excitation Contribution (+/-): 0.0334 % / 99.9275 % ||T1||/||T2|| : 0.0198 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 | 6 | | 0.007896 | | 3 2 | 1 1 | 4 | | -0.007896 | | 6 7 | 1 1 | 12 | | -0.010263 | | 6 7 | 2 1 | 13 | | -0.004654 | | 7 6 | 1 1 | 10 | | 0.010263 | | 7 6 | 2 1 | 11 | | 0.004654 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.834121 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.542343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.003955 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0606 % Double Excitation Contribution (+/-): 0.0599 % / 99.8795 % ||T1||/||T2|| : 0.0246 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 | 6 | | -0.013741 | | 2 3 | 2 1 | 7 | | -0.005444 | | 3 2 | 1 1 | 4 | | 0.013741 | | 3 2 | 2 1 | 5 | | 0.005444 | | 6 7 | 1 1 | 12 | | -0.008408 | | 7 6 | 1 1 | 10 | | 0.008408 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.536763 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.829157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.004925 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3196 % Double Excitation Contribution (+/-): 0.1882 % / 4.4922 % ||T1||/||T2|| : 4.5128 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 | 6 | | 0.624442 | | 3 2 | 1 1 | 4 | | 0.624442 | | 6 7 | 1 1 | 12 | | 0.294178 | | 7 6 | 1 1 | 10 | | 0.294178 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.115812 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.115812 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.062085 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.062085 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.058543 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.058543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043269 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= 0.353846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098979 2.693363 2 0.432416 11.766638 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= 0.432416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097340 2.648760 2 0.428222 11.652513 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= 0.428222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097429 2.651177 2 0.428451 11.658737 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= 0.428451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097424 2.651045 2 0.428438 11.658395 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.660283105714257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0433 % Double Excitation Contribution (+/-): 0.0319 % / 99.9248 % ||T1||/||T2|| : 0.0208 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 | 6 | | 0.008524 | | 3 2 | 1 1 | 4 | | -0.008524 | | 6 7 | 1 1 | 12 | | -0.010797 | | 6 7 | 2 1 | 13 | | -0.004523 | | 7 6 | 1 1 | 10 | | 0.010797 | | 7 6 | 2 1 | 11 | | 0.004523 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.814693 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.570999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.004162 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0960 % Double Excitation Contribution (+/-): 0.0612 % / 99.8428 % ||T1||/||T2|| : 0.0310 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 | 6 | | -0.017266 | | 3 2 | 1 1 | 4 | | 0.017266 | | 6 7 | 1 1 | 12 | | -0.011618 | | 7 6 | 1 1 | 10 | | 0.011618 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.561847 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.806152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.006197 Printed all double excitations greater than 0.199904 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103968 2.829119 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103847 2.825823 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.103847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.103849 2.825885 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.984871905346097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution (+/-): 0.0316 % / 99.9242 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.008653 | | 3 2 | 1 1 | 4 | | -0.008653 | | 6 7 | 1 1 | 12 | | -0.010918 | | 6 7 | 2 1 | 13 | | -0.004502 | | 7 6 | 1 1 | 10 | | 0.010918 | | 7 6 | 2 1 | 11 | | 0.004502 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.811360 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.575704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.004208 Printed all double excitations greater than 0.199956 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 0.742901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4444995538 12.0954481401 2 0.4944930470 13.4558402899 3 0.5764237097 15.6852870323 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.644221700918280 @@ 5 2 -198.594228207777746 @@ 5 3 -198.512297545039132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5424 % Double Excitation Contribution : 16.4576 % ||T1||/||T2|| : 2.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.896181 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.090442 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.087885 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.254839 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.254839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.182803 Printed all double excitations greater than 0.081136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0252 % Double Excitation Contribution : 99.9748 % ||T1||/||T2|| : 0.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.008279 | | 3 7 | 1 1 | 35 | | 0.008279 | | 6 2 | 1 1 | 19 | | -0.006722 | | 7 3 | 1 1 | 21 | | 0.006722 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695542 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.003178 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3968 % Double Excitation Contribution : 86.6032 % ||T1||/||T2|| : 0.3933 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 | | -0.107777 | | 5 1 | 1 3 | 13 | | -0.344804 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.631954 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.631954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.073203 Printed all double excitations greater than 0.186122 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= 0.576424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448810 12.212730 2 0.504721 13.734148 3 0.584891 15.915693 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= 0.584891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448604 12.207139 2 0.504227 13.720708 3 0.584481 15.904545 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= 0.584481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.448613 12.207392 2 0.504251 13.721366 3 0.584501 15.905088 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.504220006345406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2604 % Double Excitation Contribution : 15.7396 % ||T1||/||T2|| : 2.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.899586 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092433 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.089599 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.246781 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.246781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.183587 Printed all double excitations greater than 0.079346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0267 % Double Excitation Contribution : 99.9733 % ||T1||/||T2|| : 0.0163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.008547 | | 3 7 | 1 1 | 35 | | 0.008547 | | 6 2 | 1 1 | 19 | | -0.006921 | | 7 3 | 1 1 | 21 | | 0.006921 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695053 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.003268 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4790 % Double Excitation Contribution : 87.5210 % ||T1||/||T2|| : 0.3776 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 | | -0.109961 | | 5 1 | 1 3 | 13 | | -0.330839 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.635141 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.635141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.070651 Printed all double excitations greater than 0.187105 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= 0.504251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450502 12.258796 2 0.508823 13.845784 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= 0.508823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450398 12.255957 2 0.508569 13.838858 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= 0.508569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450404 12.256105 2 0.508583 13.839248 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.580138242187246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5750 % Double Excitation Contribution : 15.4250 % ||T1||/||T2|| : 2.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.901070 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.093305 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.090353 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.243163 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.243163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.183929 Printed all double excitations greater than 0.078549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.008671 | | 3 7 | 1 1 | 35 | | 0.008671 | | 6 2 | 1 1 | 19 | | -0.007005 | | 7 3 | 1 1 | 21 | | 0.007005 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.694835 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.694835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.003309 Printed all double excitations greater than 0.199973 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.450404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451704 12.291494 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.451704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.451678 12.290773 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.637043630406765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7745 % Double Excitation Contribution : 15.2255 % ||T1||/||T2|| : 2.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.901987 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.093889 | | 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | 0.090880 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.240810 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.240810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.184146 Printed all double excitations greater than 0.078040 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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= 0.906862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0627217118 1.7067445988 2 0.0990128291 2.6942761350 3 0.8980768814 24.4379150685 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.025999542912132 @@ 5 2 -198.989708425611866 @@ 5 3 -198.190644373385055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5086 % Double Excitation Contribution (+/-): 0.0826 % / 0.4088 % ||T1||/||T2|| : 14.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.993925 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014662 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.025143 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.025143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199508 Printed all double excitations greater than 0.014021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7811 % Double Excitation Contribution (+/-): 0.0326 % / 98.1863 % ||T1||/||T2|| : 0.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.131283 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.697551 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.697551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.026691 Printed all double excitations greater than 0.198211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9516 % Double Excitation Contribution (+/-): 0.0909 % / 7.9575 % ||T1||/||T2|| : 3.3801 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 | | 0.952809 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.266129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.191783 Printed all double excitations greater than 0.056740 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= 0.898077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062730 1.706977 2 0.099225 2.700050 3 0.898116 24.438978 Converged root to diff. -0.000039 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.190605308219091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5100 % Double Excitation Contribution (+/-): 0.0826 % / 0.4073 % ||T1||/||T2|| : 14.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.993932 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014662 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.024998 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7624 % Double Excitation Contribution (+/-): 0.0326 % / 98.2050 % ||T1||/||T2|| : 0.1339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.130574 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.697618 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.697618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.026551 Printed all double excitations greater than 0.198230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9548 % Double Excitation Contribution (+/-): 0.0909 % / 7.9543 % ||T1||/||T2|| : 3.3808 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 | | 0.952826 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.266074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.191786 Printed all double excitations greater than 0.056728 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= 0.099225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063401 1.725233 2 0.115572 3.144886 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= 0.115572 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063391 1.724951 2 0.115287 3.137110 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= 0.115287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063391 1.724956 2 0.115292 3.137246 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.973429564961009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5765 % Double Excitation Contribution (+/-): 0.0824 % / 0.3411 % ||T1||/||T2|| : 15.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014613 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.017317 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.017317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9177 % Double Excitation Contribution (+/-): 0.0314 % / 99.0509 % ||T1||/||T2|| : 0.0962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.092798 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700621 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.019159 Printed all double excitations greater than 0.199080 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063422 1.725806 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.025299066320969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5765 % Double Excitation Contribution (+/-): 0.0824 % / 0.3411 % ||T1||/||T2|| : 15.3347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.994245 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014613 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.017317 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.017317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199576 Printed all double excitations greater than 0.013015 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.047574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0617357653 1.6799156290 2 0.4723734551 12.8539355763 3 0.9368027887 25.4917006126 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.026985489440136 @@ 6 2 -198.616347799672610 @@ 6 3 -198.151918466025904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.6544 % Double Excitation Contribution : 36.3456 % ||T1||/||T2|| : 1.3234 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 | | 0.796061 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.590020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.159567 Printed all double excitations greater than 0.120575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1155 % Double Excitation Contribution : 66.8845 % ||T1||/||T2|| : 0.7036 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 | | -0.565259 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.792420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.115092 Printed all double excitations greater than 0.163566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4058 % Double Excitation Contribution : 99.5942 % ||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 | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.048188 | | 1 6 | 3 1 | 20 | | -0.017224 | | 5 2 | 1 1 | 7 | | -0.024201 | | 5 2 | 3 1 | 9 | | -0.021689 | | 5 2 | 5 1 | 11 | | -0.016348 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.694193 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.707488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.012740 Printed all double excitations greater than 0.199594 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= 0.936803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062719 1.706666 2 0.475864 12.948912 3 0.939402 25.562435 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= 0.939402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062696 1.706046 2 0.475783 12.946718 3 0.939343 25.560820 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.149378360470166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0571 % Double Excitation Contribution : 35.9429 % ||T1||/||T2|| : 1.3350 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 | | 0.798585 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.586621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.160071 Printed all double excitations greater than 0.119905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8828 % Double Excitation Contribution : 67.1172 % ||T1||/||T2|| : 0.7000 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 | | -0.563062 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.793539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.114687 Printed all double excitations greater than 0.163850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4100 % Double Excitation Contribution : 99.5900 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.048424 | | 1 6 | 3 1 | 20 | | -0.017268 | | 5 2 | 1 1 | 7 | | -0.024479 | | 5 2 | 3 1 | 9 | | -0.021716 | | 5 2 | 5 1 | 11 | | -0.016393 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.694325 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.707303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.012806 Printed all double excitations greater than 0.199590 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= 0.475783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066284 1.803681 2 0.487992 13.278929 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= 0.487992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066197 1.801321 2 0.487715 13.271401 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= 0.487715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066199 1.801374 2 0.487722 13.271578 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.600999725667663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4396 % Double Excitation Contribution : 34.5604 % ||T1||/||T2|| : 1.3760 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 | | 0.807188 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.574794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.161789 Printed all double excitations greater than 0.117576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0506 % Double Excitation Contribution : 67.9494 % ||T1||/||T2|| : 0.6868 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 | | -0.555168 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.797632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.113226 Printed all double excitations greater than 0.164863 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068896 1.874755 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068880 1.874323 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.019841155633458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4242 % Double Excitation Contribution : 33.5758 % ||T1||/||T2|| : 1.4065 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 | | 0.813258 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.566219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.163002 Printed all double excitations greater than 0.115889 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.063296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0595547284 1.6205665969 2 0.3741150255 10.1801876979 3 0.9497204239 25.8432073461 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.029166526305147 @@ 6 2 -198.714606229227030 @@ 6 3 -198.139000830859942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9580 % Double Excitation Contribution (+/-): 0.0731 % / 9.9689 % ||T1||/||T2|| : 2.9930 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 | | 0.945660 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.308287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189692 Printed all double excitations greater than 0.063378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6694 % Double Excitation Contribution (+/-): 0.7569 % / 39.5737 % ||T1||/||T2|| : 1.2163 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 | | -0.753311 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.610625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.154492 Printed all double excitations greater than 0.127013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4761 % Double Excitation Contribution (+/-): 0.3678 % / 98.1561 % ||T1||/||T2|| : 0.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.098373 | | 1 6 | 3 1 | 20 | | -0.033163 | | 5 2 | 3 1 | 9 | | -0.043515 | | 5 2 | 5 1 | 11 | | -0.034119 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.677264 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.713730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.024299 Printed all double excitations greater than 0.198518 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= 0.949720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060374 1.642853 2 0.378098 10.288578 3 0.952429 25.916911 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= 0.952429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060360 1.642481 2 0.378010 10.286169 3 0.952368 25.915240 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.136353697213764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1559 % Double Excitation Contribution (+/-): 0.0730 % / 9.7711 % ||T1||/||T2|| : 3.0263 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 | | 0.946704 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.305095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.3476 % Double Excitation Contribution (+/-): 0.7635 % / 39.8888 % ||T1||/||T2|| : 1.2083 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 | | -0.750809 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.612861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.154075 Printed all double excitations greater than 0.127518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4912 % Double Excitation Contribution (+/-): 0.3675 % / 98.1413 % ||T1||/||T2|| : 0.1230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.098929 | | 1 6 | 3 1 | 20 | | -0.033261 | | 5 2 | 3 1 | 9 | | -0.043579 | | 5 2 | 5 1 | 11 | | -0.034193 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.677637 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.713249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.024423 Printed all double excitations greater than 0.198503 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= 0.378010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063877 1.738176 2 0.394273 10.728705 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= 0.394273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063790 1.735822 2 0.393885 10.718166 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= 0.393885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063792 1.735864 2 0.393894 10.718411 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.694826895980952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9095 % Double Excitation Contribution (+/-): 0.0732 % / 9.0173 % ||T1||/||T2|| : 3.1624 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 | | 0.950663 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.292610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190693 Printed all double excitations greater than 0.060301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9951 % Double Excitation Contribution (+/-): 0.7895 % / 41.2154 % ||T1||/||T2|| : 1.1750 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 | | -0.740271 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.622268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.152309 Printed all double excitations greater than 0.129622 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065460 1.781246 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065459 1.781239 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.023261928126232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2309 % Double Excitation Contribution (+/-): 0.0734 % / 8.6958 % ||T1||/||T2|| : 3.2255 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 | | 0.952345 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.287120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059225 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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= 1.047574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0617357653 1.6799156290 2 0.4723734551 12.8539355763 3 0.9368027887 25.4917006126 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.026985489440136 @@ 7 2 -198.616347799672610 @@ 7 3 -198.151918466025904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.6544 % Double Excitation Contribution : 36.3456 % ||T1||/||T2|| : 1.3234 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 | | 0.796061 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.590020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.159567 Printed all double excitations greater than 0.120575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1155 % Double Excitation Contribution : 66.8845 % ||T1||/||T2|| : 0.7036 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 | | -0.565259 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.792420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.115092 Printed all double excitations greater than 0.163566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4058 % Double Excitation Contribution : 99.5942 % ||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 | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.048188 | | 1 7 | 3 1 | 21 | | -0.017224 | | 5 3 | 1 1 | 8 | | -0.024201 | | 5 3 | 3 1 | 10 | | -0.021689 | | 5 3 | 5 1 | 12 | | -0.016348 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.694193 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.707488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.012740 Printed all double excitations greater than 0.199594 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= 0.936803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062719 1.706666 2 0.475864 12.948912 3 0.939402 25.562435 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= 0.939402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.062696 1.706046 2 0.475783 12.946718 3 0.939343 25.560820 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.149378360470166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.0571 % Double Excitation Contribution : 35.9429 % ||T1||/||T2|| : 1.3350 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 | | 0.798585 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.586621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.160071 Printed all double excitations greater than 0.119905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8828 % Double Excitation Contribution : 67.1172 % ||T1||/||T2|| : 0.7000 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 | | -0.563062 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.793539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.114687 Printed all double excitations greater than 0.163850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4100 % Double Excitation Contribution : 99.5900 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.048424 | | 1 7 | 3 1 | 21 | | -0.017268 | | 5 3 | 1 1 | 8 | | -0.024479 | | 5 3 | 3 1 | 10 | | -0.021716 | | 5 3 | 5 1 | 12 | | -0.016393 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.694325 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.707303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.012806 Printed all double excitations greater than 0.199590 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= 0.475783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066284 1.803681 2 0.487992 13.278929 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= 0.487992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066197 1.801321 2 0.487715 13.271401 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= 0.487715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066199 1.801374 2 0.487722 13.271578 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.600999725667663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4396 % Double Excitation Contribution : 34.5604 % ||T1||/||T2|| : 1.3760 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 | | 0.807188 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.574794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.161789 Printed all double excitations greater than 0.117576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0506 % Double Excitation Contribution : 67.9494 % ||T1||/||T2|| : 0.6868 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 | | -0.555168 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.797632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.113226 Printed all double excitations greater than 0.164863 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068896 1.874755 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068880 1.874323 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.019841155633458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.4242 % Double Excitation Contribution : 33.5758 % ||T1||/||T2|| : 1.4065 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 | | 0.813258 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.566219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.163002 Printed all double excitations greater than 0.115889 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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= 1.063296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0595547284 1.6205665969 2 0.3741150255 10.1801876979 3 0.9497204239 25.8432073461 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.029166526305147 @@ 7 2 -198.714606229227030 @@ 7 3 -198.139000830859942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9580 % Double Excitation Contribution (+/-): 0.0731 % / 9.9689 % ||T1||/||T2|| : 2.9930 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 | | 0.945660 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.308287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.189692 Printed all double excitations greater than 0.063378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6694 % Double Excitation Contribution (+/-): 0.7569 % / 39.5737 % ||T1||/||T2|| : 1.2163 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 | | -0.753311 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.610625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.154492 Printed all double excitations greater than 0.127013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4761 % Double Excitation Contribution (+/-): 0.3678 % / 98.1561 % ||T1||/||T2|| : 0.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.098373 | | 1 7 | 3 1 | 21 | | -0.033163 | | 5 3 | 3 1 | 10 | | -0.043515 | | 5 3 | 5 1 | 12 | | -0.034119 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.677264 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.713730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.024299 Printed all double excitations greater than 0.198518 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= 0.949720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060374 1.642853 2 0.378098 10.288578 3 0.952429 25.916911 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= 0.952429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.060360 1.642481 2 0.378010 10.286169 3 0.952368 25.915240 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.136353697213764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1559 % Double Excitation Contribution (+/-): 0.0730 % / 9.7711 % ||T1||/||T2|| : 3.0263 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 | | 0.946704 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.305095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.189901 Printed all double excitations greater than 0.062751 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.3476 % Double Excitation Contribution (+/-): 0.7635 % / 39.8888 % ||T1||/||T2|| : 1.2083 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 | | -0.750809 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.612861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.154075 Printed all double excitations greater than 0.127518 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4912 % Double Excitation Contribution (+/-): 0.3675 % / 98.1413 % ||T1||/||T2|| : 0.1230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.098929 | | 1 7 | 3 1 | 21 | | -0.033261 | | 5 3 | 3 1 | 10 | | -0.043579 | | 5 3 | 5 1 | 12 | | -0.034193 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.677637 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.713249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.024423 Printed all double excitations greater than 0.198503 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= 0.378010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063877 1.738176 2 0.394273 10.728705 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= 0.394273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063790 1.735822 2 0.393885 10.718166 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= 0.393885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063792 1.735864 2 0.393894 10.718411 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.694826895980952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9095 % Double Excitation Contribution (+/-): 0.0732 % / 9.0173 % ||T1||/||T2|| : 3.1624 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 | | 0.950663 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.292610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.190693 Printed all double excitations greater than 0.060301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9951 % Double Excitation Contribution (+/-): 0.7895 % / 41.2154 % ||T1||/||T2|| : 1.1750 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 | | -0.740271 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.622268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.152309 Printed all double excitations greater than 0.129622 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.063792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065460 1.781246 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065459 1.781239 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.023261928126232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2309 % Double Excitation Contribution (+/-): 0.0734 % / 8.6958 % ||T1||/||T2|| : 3.2255 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 | | 0.952345 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.287120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.191030 Printed all double excitations greater than 0.059225 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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= 1.414524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0822447455 2.2379933685 2 0.4375051396 11.9051204467 3 1.4089160421 38.3385557401 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.006476509257539 @@ 8 2 -198.651216115163919 @@ 8 3 -197.679805212676371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0104 % Double Excitation Contribution : 99.9896 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.005263 | | 3 6 | 1 1 | 10 | | -0.005263 | | 6 3 | 1 1 | 6 | | -0.004208 | | 7 2 | 1 1 | 4 | | 0.004208 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703968 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.002040 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0177 % Double Excitation Contribution : 99.9823 % ||T1||/||T2|| : 0.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.006683 | | 3 6 | 1 1 | 10 | | 0.006683 | | 6 3 | 1 1 | 6 | | 0.005631 | | 7 2 | 1 1 | 4 | | 0.005631 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.698203 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.698203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.002658 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0124 % Double Excitation Contribution : 6.9876 % ||T1||/||T2|| : 3.6484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.663807 | | 3 6 | 1 1 | 10 | | -0.663816 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.136383 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.136381 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | -0.076422 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | 0.076420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192886 Printed all double excitations greater than 0.052868 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= 1.408916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082423 2.242833 2 0.438129 11.922091 3 1.408930 38.338925 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.679791652248809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0104 % Double Excitation Contribution : 99.9896 % ||T1||/||T2|| : 0.0102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.005266 | | 3 6 | 1 1 | 10 | | -0.005266 | | 6 3 | 1 1 | 6 | | -0.004209 | | 7 2 | 1 1 | 4 | | 0.004209 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703968 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.002040 Printed all double excitations greater than 0.199990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0177 % Double Excitation Contribution : 99.9823 % ||T1||/||T2|| : 0.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.006690 | | 3 6 | 1 1 | 10 | | 0.006690 | | 6 3 | 1 1 | 6 | | 0.005641 | | 7 2 | 1 1 | 4 | | 0.005641 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.698177 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.698177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002661 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0186 % Double Excitation Contribution : 6.9814 % ||T1||/||T2|| : 3.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.663835 | | 3 6 | 1 1 | 10 | | -0.663844 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.136290 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.136288 | | 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | -0.076422 | | 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | 0.076421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.192892 Printed all double excitations greater than 0.052845 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= 0.438129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106722 2.904042 2 0.512423 13.943750 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= 0.512423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105216 2.863087 2 0.508368 13.833398 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= 0.508368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105300 2.865355 2 0.508594 13.839556 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= 0.508594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105295 2.865228 2 0.508582 13.839210 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.580139646545859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0115 % Double Excitation Contribution : 99.9885 % ||T1||/||T2|| : 0.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.005632 | | 3 6 | 1 1 | 10 | | -0.005632 | | 6 3 | 1 1 | 6 | | -0.004396 | | 7 2 | 1 1 | 4 | | 0.004396 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703956 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.002146 Printed all double excitations greater than 0.199988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0274 % Double Excitation Contribution : 99.9726 % ||T1||/||T2|| : 0.0165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.008670 | | 3 6 | 1 1 | 10 | | 0.008670 | | 6 3 | 1 1 | 6 | | 0.007002 | | 7 2 | 1 1 | 4 | | 0.007002 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.694835 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.694835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.003308 Printed all double excitations greater than 0.199973 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.105295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112945 3.073400 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112811 3.069741 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112813 3.069805 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.975907975970387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0119 % Double Excitation Contribution : 99.9881 % ||T1||/||T2|| : 0.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.005734 | | 3 6 | 1 1 | 10 | | -0.005734 | | 6 3 | 1 1 | 6 | | -0.004458 | | 7 2 | 1 1 | 4 | | 0.004458 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703954 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.002178 Printed all double excitations greater than 0.199988 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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= 1.367397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0851948978 2.3182710964 2 0.3437050257 9.3526895094 3 1.3598790679 37.0041917948 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.003526356949692 @@ 8 2 -198.745016229030767 @@ 8 3 -197.728842186871503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0417 % Double Excitation Contribution (+/-): 0.0327 % / 99.9256 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.010526 | | 3 6 | 1 1 | 10 | | 0.010526 | | 6 3 | 1 1 | 6 | | -0.008421 | | 7 2 | 1 1 | 4 | | -0.008421 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703746 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.004085 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0589 % Double Excitation Contribution (+/-): 0.0609 % / 99.8802 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.012010 | | 2 7 | 2 1 | 13 | | -0.004883 | | 3 6 | 1 1 | 10 | | 0.012010 | | 3 6 | 2 1 | 11 | | 0.004883 | | 6 3 | 1 1 | 6 | | -0.010279 | | 7 2 | 1 1 | 4 | | 0.010279 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698095 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.698095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.004855 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3027 % Double Excitation Contribution (+/-): 0.2628 % / 2.4345 % ||T1||/||T2|| : 6.0062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.658209 | | 3 6 | 1 1 | 10 | | 0.658209 | | 6 3 | 1 1 | 6 | | 0.230545 | | 7 2 | 1 1 | 4 | | 0.230546 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.056868 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.056867 | | 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.045646 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.069882 | | 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.045646 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.069882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.197284 Printed all double excitations greater than 0.032847 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= 1.359879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085426 2.324564 2 0.344553 9.375776 3 1.359894 37.004587 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.728827680587386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0418 % Double Excitation Contribution (+/-): 0.0327 % / 99.9256 % ||T1||/||T2|| : 0.0204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.010535 | | 3 6 | 1 1 | 10 | | 0.010535 | | 6 3 | 1 1 | 6 | | -0.008427 | | 7 2 | 1 1 | 4 | | -0.008427 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703746 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.004088 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0593 % Double Excitation Contribution (+/-): 0.0609 % / 99.8798 % ||T1||/||T2|| : 0.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.012050 | | 2 7 | 2 1 | 13 | | -0.004886 | | 3 6 | 1 1 | 10 | | 0.012050 | | 3 6 | 2 1 | 11 | | 0.004886 | | 6 3 | 1 1 | 6 | | -0.010311 | | 7 2 | 1 1 | 4 | | 0.010311 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698058 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.698058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.004869 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3043 % Double Excitation Contribution (+/-): 0.2623 % / 2.4333 % ||T1||/||T2|| : 6.0080 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.658231 | | 3 6 | 1 1 | 10 | | 0.658231 | | 6 3 | 1 1 | 6 | | 0.230501 | | 7 2 | 1 1 | 4 | | 0.230501 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.056837 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.056837 | | 1 3 6 1 | 1 1 1 3 | 18 5 | (-) 578 | -0.045642 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.069874 | | 3 2 5 1 | 2 1 2 3 | 17 5 | (-) 1106 | -0.045642 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.069874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.197286 Printed all double excitations greater than 0.032837 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= 0.344553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109966 2.992337 2 0.422568 11.498656 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= 0.422568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108446 2.950953 2 0.418332 11.383394 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= 0.418332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108529 2.953229 2 0.418567 11.389788 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= 0.418567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108525 2.953103 2 0.418554 11.389430 Converged root to diff. 0.000013 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.670167381937915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0460 % Double Excitation Contribution (+/-): 0.0312 % / 99.9227 % ||T1||/||T2|| : 0.0215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011238 | | 3 6 | 1 1 | 10 | | 0.011238 | | 6 3 | 1 1 | 6 | | -0.008786 | | 7 2 | 1 1 | 4 | | -0.008786 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703729 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.004291 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0940 % Double Excitation Contribution (+/-): 0.0620 % / 99.8441 % ||T1||/||T2|| : 0.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.015924 | | 3 6 | 1 1 | 10 | | 0.015924 | | 6 3 | 1 1 | 6 | | -0.012977 | | 7 2 | 1 1 | 4 | | 0.012977 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694537 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.694537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.006130 Printed all double excitations greater than 0.199906 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114293 3.110082 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114192 3.107329 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114194 3.107377 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.974527236459664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0471 % Double Excitation Contribution (+/-): 0.0310 % / 99.9219 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011389 | | 3 6 | 1 1 | 10 | | 0.011389 | | 6 3 | 1 1 | 6 | | -0.008883 | | 7 2 | 1 1 | 4 | | -0.008883 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703726 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.004339 Printed all double excitations greater than 0.199953 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6036352465 Total MP2 energy: -199.0551427840 Total CC2 energy: -199.0678323383 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8782275 | 23.89779 | 192748.659 | 68.32 | | ^1Ag | 2 | 1.0584131 | 28.80089 | 232294.822 | 51.82 | | ^1Ag | 3 | 1.2201426 | 33.20177 | 267790.341 | 0.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8405662 | 22.87297 | 184482.957 | 98.43 | | ^3Ag | 2 | 1.3216928 | 35.96509 | 290078.046 | 98.42 | | ^3Ag | 3 | 1.3806236 | 37.56868 | 303011.854 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0716702 | 1.95024 | 15729.783 | 92.09 | | ^1B3u | 2 | 1.1936073 | 32.47971 | 261966.512 | 18.13 | | ^1B3u | 3 | 1.4741515 | 40.11370 | 323538.843 | 87.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0371387 | 1.01060 | 8151.013 | 98.16 | | ^3B3u | 2 | 1.1677284 | 31.77551 | 256286.758 | 46.15 | | ^3B3u | 3 | 1.4487502 | 39.42250 | 317963.908 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0716702 | 1.95024 | 15729.783 | 92.09 | | ^1B2u | 2 | 1.1936073 | 32.47971 | 261966.512 | 18.13 | | ^1B2u | 3 | 1.4741515 | 40.11370 | 323538.843 | 87.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0371387 | 1.01060 | 8151.013 | 98.16 | | ^3B2u | 2 | 1.1677284 | 31.77551 | 256286.758 | 46.15 | | ^3B2u | 3 | 1.4487502 | 39.42250 | 317963.908 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2201426 | 33.20177 | 267790.338 | 0.10 | | ^1B1g | 2 | 1.3200993 | 35.92173 | 289728.311 | 1.31 | | ^1B1g | 3 | 1.4076610 | 38.30441 | 308945.884 | 89.77 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.2201363 | 33.20160 | 267788.957 | 0.43 | | ^3B1g | 2 | 1.3200054 | 35.91917 | 289707.697 | 5.71 | | ^3B1g | 3 | 1.3806235 | 37.56868 | 303011.837 | 96.74 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4794977 | 13.04780 | 105237.587 | 96.98 | | ^1B1u | 2 | 0.9838765 | 26.77264 | 215935.925 | 84.30 | | ^1B1u | 3 | 1.2701801 | 34.56336 | 278772.304 | 0.61 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0581681 | 1.58284 | 12766.430 | 99.63 | | ^3B1u | 2 | 0.9233908 | 25.12674 | 202660.861 | 98.35 | | ^3B1u | 3 | 1.2686901 | 34.52281 | 278445.293 | 31.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1150657 | 3.13110 | 25254.011 | 90.76 | | ^1B2g | 2 | 1.1506801 | 31.31160 | 252545.099 | 19.11 | | ^1B2g | 3 | 1.5048790 | 40.94984 | 330282.770 | 78.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0890020 | 2.42187 | 19533.671 | 97.95 | | ^3B2g | 2 | 1.1217393 | 30.52408 | 246193.310 | 46.23 | | ^3B2g | 3 | 1.4841638 | 40.38615 | 325736.296 | 94.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1150657 | 3.13110 | 25254.011 | 90.76 | | ^1B3g | 2 | 1.1506801 | 31.31160 | 252545.099 | 19.11 | | ^1B3g | 3 | 1.5048790 | 40.94984 | 330282.770 | 78.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0890020 | 2.42187 | 19533.671 | 97.95 | | ^3B3g | 2 | 1.1217393 | 30.52408 | 246193.310 | 46.23 | | ^3B3g | 3 | 1.4841638 | 40.38615 | 325736.296 | 94.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.2701217 | 34.56177 | 278759.499 | 0.71 | | ^1Au | 2 | 1.2701801 | 34.56336 | 278772.317 | 0.61 | | ^1Au | 3 | 1.3676123 | 37.21462 | 300156.196 | 90.76 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.2699592 | 34.55735 | 278723.826 | 4.53 | | ^3Au | 2 | 1.2701152 | 34.56159 | 278758.053 | 2.77 | | ^3Au | 3 | 1.3388285 | 36.43138 | 293838.878 | 96.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1896048181 2 ^1Ag -198.0094192428 3 ^1Ag -197.8476897580 1 ^3Ag -198.2272661291 2 ^3Ag -197.7461395004 3 ^3Ag -197.6872087331 1 ^1B3u -198.9961621725 2 ^1B3u -197.8742250745 3 ^1B3u -197.5936808869 1 ^3B3u -199.0306935890 2 ^3B3u -197.9001039353 3 ^3B3u -197.6190821639 1 ^1B2u -198.9961621725 2 ^1B2u -197.8742250745 3 ^1B2u -197.5936808869 1 ^3B2u -199.0306935890 2 ^3B2u -197.9001039353 3 ^3B2u -197.6190821639 1 ^1B1g -197.8476897708 2 ^1B1g -197.7477330070 3 ^1B1g -197.6601713040 1 ^3B1g -197.8476960624 2 ^3B1g -197.7478269344 3 ^3B1g -197.6872088087 1 ^1B1u -198.5883346048 2 ^1B1u -198.0839558620 3 ^1B1u -197.7976522510 1 ^3B1u -199.0096642014 2 ^3B1u -198.1444415063 3 ^3B1u -197.7991422215 1 ^1B2g -198.9527665954 2 ^1B2g -197.9171521921 3 ^1B2g -197.5629532969 1 ^3B2g -198.9788303832 2 ^3B2g -197.9460930716 3 ^3B2g -197.5836685559 1 ^1B3g -198.9527665954 2 ^1B3g -197.9171521921 3 ^1B3g -197.5629532969 1 ^3B3g -198.9788303832 2 ^3B3g -197.9460930716 3 ^3B3g -197.5836685559 1 ^1Au -197.7977105922 2 ^1Au -197.7976521913 3 ^1Au -197.7002200679 1 ^3Au -197.7978731321 2 ^3Au -197.7977171823 3 ^3Au -197.7290038861 Total SCF energy: -198.6036352465 Total RSTAR energy: -199.0678323383 Total CCSD energy: -199.0681448223 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1968359 | 5.35618 | 43200.478 | 0.03 | | ^1Ag | 2 | 0.1987545 | 5.40838 | 43621.561 | 0.04 | | ^1Ag | 3 | 0.5947421 | 16.18375 | 130530.792 | 9.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8310592 | 22.61427 | 182396.408 | 96.84 | | ^3Ag | 2 | 1.3120286 | 35.70211 | 287956.985 | 58.34 | | ^3Ag | 3 | 1.3286384 | 36.15409 | 291602.430 | 81.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0555540 | 1.51170 | 12192.698 | 82.28 | | ^1B3u | 2 | 0.6008126 | 16.34894 | 131863.119 | 17.53 | | ^1B3u | 3 | 1.0618118 | 28.89337 | 233040.758 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0311887 | 0.84869 | 6845.139 | 96.31 | | ^3B3u | 2 | 0.5212349 | 14.18352 | 114397.847 | 35.68 | | ^3B3u | 3 | 1.0379991 | 28.24539 | 227814.472 | 1.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0555540 | 1.51170 | 12192.698 | 82.28 | | ^1B2u | 2 | 0.6008126 | 16.34894 | 131863.119 | 17.53 | | ^1B2u | 3 | 1.0618118 | 28.89337 | 233040.758 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0311887 | 0.84869 | 6845.139 | 96.31 | | ^3B2u | 2 | 0.5212349 | 14.18352 | 114397.847 | 35.68 | | ^3B2u | 3 | 1.0379991 | 28.24539 | 227814.472 | 1.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1968363 | 5.35619 | 43200.563 | 0.01 | | ^1B1g | 2 | 0.7023151 | 19.11097 | 154140.349 | 0.07 | | ^1B1g | 3 | 1.4548728 | 39.58910 | 319307.666 | 94.52 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1943423 | 5.28832 | 42653.194 | 0.06 | | ^3B1g | 2 | 0.6151968 | 16.74036 | 135020.082 | 0.23 | | ^3B1g | 3 | 1.4009821 | 38.12266 | 307480.037 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4864775 | 13.23773 | 106769.462 | 91.70 | | ^1B1u | 2 | 0.6961601 | 18.94348 | 152789.476 | 0.07 | | ^1B1u | 3 | 0.7429008 | 20.21536 | 163047.888 | 5.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0488905 | 1.33038 | 10730.220 | 99.63 | | ^3B1u | 2 | 0.2033137 | 5.53245 | 44622.199 | 0.17 | | ^3B1u | 3 | 0.9068616 | 24.67696 | 199033.104 | 95.46 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0831084 | 2.26149 | 18240.187 | 75.98 | | ^1B2g | 2 | 0.5702223 | 15.51654 | 125149.331 | 24.33 | | ^1B2g | 3 | 1.0475737 | 28.50593 | 229915.850 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0731064 | 1.98933 | 16044.996 | 94.64 | | ^3B2g | 2 | 0.4830751 | 13.14514 | 106022.727 | 46.93 | | ^3B2g | 3 | 1.0632959 | 28.93375 | 233366.469 | 2.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0831084 | 2.26149 | 18240.187 | 75.98 | | ^1B3g | 2 | 0.5702223 | 15.51654 | 125149.331 | 24.33 | | ^1B3g | 3 | 1.0475737 | 28.50593 | 229915.850 | 0.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0731064 | 1.98933 | 16044.996 | 94.64 | | ^3B3g | 2 | 0.4830751 | 13.14514 | 106022.727 | 46.93 | | ^3B3g | 3 | 1.0632959 | 28.93375 | 233366.469 | 2.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2010427 | 5.47065 | 44123.770 | 0.02 | | ^1Au | 2 | 0.6961601 | 18.94348 | 152789.476 | 0.07 | | ^1Au | 3 | 1.4145237 | 38.49115 | 310452.067 | 95.47 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2024005 | 5.50760 | 44421.784 | 0.06 | | ^3Au | 2 | 0.6074685 | 16.53006 | 133323.916 | 0.24 | | ^3Au | 3 | 1.3673971 | 37.20877 | 300108.974 | 98.40 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8713089574 2 ^1Ag -198.8693903646 3 ^1Ag -198.4734027669 1 ^3Ag -198.2370856304 2 ^3Ag -197.7561162497 3 ^3Ag -197.7395063770 1 ^1B3u -199.0125908029 2 ^1B3u -198.4673322413 3 ^1B3u -198.0063329907 1 ^3B3u -199.0369560734 2 ^3B3u -198.5469098759 3 ^3B3u -198.0301457012 1 ^1B2u -199.0125908029 2 ^1B2u -198.4673322413 3 ^1B2u -198.0063329907 1 ^3B2u -199.0369560734 2 ^3B2u -198.5469098759 3 ^3B2u -198.0301457012 1 ^1B1g -198.8713085702 2 ^1B1g -198.3658297078 3 ^1B1g -197.6132720338 1 ^3B1g -198.8738025701 2 ^3B1g -198.4529480577 3 ^3B1g -197.6671626756 1 ^1B1u -198.5816673527 2 ^1B1u -198.3719847407 3 ^1B1u -198.3252439746 1 ^3B1u -199.0192543432 2 ^3B1u -198.8648311214 3 ^3B1u -198.1612832634 1 ^1B2g -198.9850364150 2 ^1B2g -198.4979225075 3 ^1B2g -198.0205711191 1 ^3B2g -198.9950384429 2 ^3B2g -198.5850697276 3 ^3B2g -198.0048489413 1 ^1B3g -198.9850364150 2 ^1B3g -198.4979225075 3 ^1B3g -198.0205711191 1 ^3B3g -198.9950384429 2 ^3B3g -198.5850697276 3 ^3B3g -198.0048489413 1 ^1Au -198.8671021326 2 ^1Au -198.3719847406 3 ^1Au -197.6536211114 1 ^3Au -198.8657442786 2 ^3Au -198.4606763563 3 ^3Au -197.7007477115 Total SCF energy: -198.6036352465 Total RSTAR energy: -199.0681448223 Total CC3 energy: -199.0887212547 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1076120 | 2.92827 | 23618.100 | 0.02 | | ^1Ag | 2 | 0.1103595 | 3.00304 | 24221.119 | 0.03 | | ^1Ag | 3 | 0.5077435 | 13.81640 | 111436.808 | 6.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8310941 | 22.61522 | 182404.069 | 95.54 | | ^3Ag | 2 | 1.2115686 | 32.96846 | 265908.567 | 37.27 | | ^3Ag | 3 | 1.3149311 | 35.78110 | 288594.015 | 96.33 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0494817 | 1.34647 | 10859.974 | 75.80 | | ^1B3u | 2 | 0.5113347 | 13.91413 | 112225.003 | 22.57 | | ^1B3u | 3 | 0.9507627 | 25.87157 | 208668.287 | 0.42 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0309041 | 0.84094 | 6782.670 | 94.63 | | ^3B3u | 2 | 0.4260938 | 11.59460 | 93516.778 | 43.32 | | ^3B3u | 3 | 0.9261286 | 25.20124 | 203261.741 | 1.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0494817 | 1.34647 | 10859.974 | 75.80 | | ^1B2u | 2 | 0.5113347 | 13.91413 | 112225.003 | 22.57 | | ^1B2u | 3 | 0.9507627 | 25.87157 | 208668.287 | 0.42 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0309041 | 0.84094 | 6782.670 | 94.63 | | ^3B2u | 2 | 0.4260938 | 11.59460 | 93516.778 | 43.32 | | ^3B2u | 3 | 0.9261286 | 25.20124 | 203261.741 | 1.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1076101 | 2.92822 | 23617.678 | 0.01 | | ^1B1g | 2 | 0.5158637 | 14.03736 | 113218.991 | 0.03 | | ^1B1g | 3 | 1.4461386 | 39.35143 | 317390.734 | 89.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1038493 | 2.82588 | 22792.297 | 0.04 | | ^3B1g | 2 | 0.4284381 | 11.65840 | 94031.304 | 0.10 | | ^3B1g | 3 | 1.3891310 | 37.80018 | 304879.003 | 95.32 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4516776 | 12.29077 | 99131.779 | 84.77 | | ^1B1u | 2 | 0.5085830 | 13.83925 | 111621.068 | 0.03 | | ^1B1u | 3 | 0.5845012 | 15.90509 | 128283.195 | 12.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0634222 | 1.72581 | 13919.561 | 99.58 | | ^3B1u | 2 | 0.1152917 | 3.13725 | 25303.601 | 0.92 | | ^3B1u | 3 | 0.8981159 | 24.43898 | 197113.664 | 91.95 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.0688801 | 1.87432 | 15117.434 | 66.42 | | ^1B2g | 2 | 0.4877215 | 13.27158 | 107042.502 | 32.05 | | ^1B2g | 3 | 0.9393429 | 25.56082 | 206161.934 | 0.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.0654593 | 1.78124 | 14366.661 | 91.23 | | ^3B2g | 2 | 0.3938944 | 10.71841 | 86449.818 | 58.00 | | ^3B2g | 3 | 0.9523676 | 25.91524 | 209020.517 | 1.49 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.0688801 | 1.87432 | 15117.434 | 66.42 | | ^1B3g | 2 | 0.4877215 | 13.27158 | 107042.502 | 32.05 | | ^1B3g | 3 | 0.9393429 | 25.56082 | 206161.934 | 0.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.0654593 | 1.78124 | 14366.661 | 91.23 | | ^3B3g | 2 | 0.3938944 | 10.71841 | 86449.818 | 58.00 | | ^3B3g | 3 | 0.9523676 | 25.91524 | 209020.517 | 1.49 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1128133 | 3.06981 | 24759.653 | 0.01 | | ^1Au | 2 | 0.5085816 | 13.83921 | 111620.760 | 0.03 | | ^1Au | 3 | 1.4089296 | 38.33892 | 309224.302 | 93.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1141940 | 3.10738 | 25062.690 | 0.05 | | ^3Au | 2 | 0.4185539 | 11.38943 | 91861.956 | 0.09 | | ^3Au | 3 | 1.3598936 | 37.00459 | 298462.138 | 97.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9811092699 2 ^1Ag -198.9783617135 3 ^1Ag -198.5809777925 1 ^3Ag -198.2576271550 2 ^3Ag -197.8771526674 3 ^3Ag -197.7737901599 1 ^1B3u -199.0392395699 2 ^1B3u -198.5773865119 3 ^1B3u -198.1379585744 1 ^3B3u -199.0578171341 2 ^3B3u -198.6626274578 3 ^3B3u -198.1625926105 1 ^1B2u -199.0392395699 2 ^1B2u -198.5773865119 3 ^1B2u -198.1379585744 1 ^3B2u -199.0578171341 2 ^3B2u -198.6626274578 3 ^3B2u -198.1625926105 1 ^1B1g -198.9811111941 2 ^1B1g -198.5728575722 3 ^1B1g -197.6425826513 1 ^3B1g -198.9848719053 2 ^3B1g -198.6602831057 3 ^3B1g -197.6995902936 1 ^1B1u -198.6370436304 2 ^1B1u -198.5801382422 3 ^1B1u -198.5042200063 1 ^3B1u -199.0252990663 2 ^3B1u -198.9734295650 3 ^3B1u -198.1906053082 1 ^1B2g -199.0198411556 2 ^1B2g -198.6009997257 3 ^1B2g -198.1493783605 1 ^3B2g -199.0232619281 2 ^3B2g -198.6948268960 3 ^3B2g -198.1363536972 1 ^1B3g -199.0198411556 2 ^1B3g -198.6009997257 3 ^1B3g -198.1493783605 1 ^3B3g -199.0232619281 2 ^3B3g -198.6948268960 3 ^3B3g -198.1363536972 1 ^1Au -198.9759079760 2 ^1Au -198.5801396465 3 ^1Au -197.6797916522 1 ^3Au -198.9745272365 2 ^3Au -198.6701673819 3 ^3Au -197.7288276806 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2136.315 409.517 Date and time (Linux) : Wed Oct 9 10:02:15 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 minutes 37 seconds Total wall time used in DALTON: 6 minutes 50 seconds Date and time (Linux) : Wed Oct 9 10:02:15 2019 Host name : nazare090.cluster