************************************************************************ *************** 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 09:46:54 2019 Host name : nazare020.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 2.300 ******************************************************************* *********** 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 1.15000000 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 1.1500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 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: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.071650 0.000000 1.000000 0.000000 IC 14.071650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35914.69 MHz ( 1.197985 cm-1) @ Nuclear repulsion energy : 35.217391304348 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: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.389348 -1.901557 -0.775682 Huckel EHT eigenvalues for symmetry : 2 -0.830088 Huckel EHT eigenvalues for symmetry : 3 -0.830088 Huckel EHT eigenvalues for symmetry : 5 -26.390474 -1.405894 -0.507444 Huckel EHT eigenvalues for symmetry : 6 -0.629912 Huckel EHT eigenvalues for symmetry : 7 -0.629912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:46:54 2019 Host name : nazare020.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 -198.492719416 2.44D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001400 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.661911194 4.53D-01 -1.69D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994903 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.670482192 1.17D-01 -8.57D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998611 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.671215752 3.27D-02 -7.34D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997344 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.671273618 4.49D-03 -5.79D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997585 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.671274768 4.49D-04 -1.15D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997561 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.671274782 3.90D-05 -1.40D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997562 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.671274782 3.06D-06 -1.04D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997561 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.671274782 3.68D-07 -6.25D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.671274782227 3.68D-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 -26.40832448 -1.90388484 -0.82461637 1.48215810 1.63879180 3.63088863 3.80539537 7.46917123 2 B3u -0.86256531 1.34130042 3.41942846 3 B2u -0.86256531 1.34130042 3.41942846 4 B1g 3.80539537 5 B1u -26.40789776 -1.43687396 0.29928791 1.30708075 2.25689783 3.97772667 5.42579724 8.20958653 6 B2g -0.61468378 1.49250199 4.50462361 7 B3g -0.61468378 1.49250199 4.50462361 8 Au 3.97772667 E(LUMO) : 0.29928791 au (symmetry 5) - E(HOMO) : -0.61468378 au (symmetry 6) ------------------------------------------ gap : 0.91397169 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.671274782227 @ Nuclear repulsion: 35.217391304348 @ Electronic energy: -233.888666086575 @ Final gradient norm: 0.000000368117 Date and time (Linux) : Wed Oct 9 09:46:54 2019 Host name : nazare020.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 0.7075 -0.0025 -0.0011 -0.2728 -0.2659 0.1064 -0.0000 2 F :s 0.0028 0.6448 0.2076 -1.2239 -1.1057 0.5918 -0.0000 3 F :s -0.0007 -0.0601 0.1074 1.6383 1.2435 -0.4161 0.0000 4 F :pz -0.0015 -0.1706 0.6663 -0.6224 0.7011 -0.3836 0.0000 5 F :pz 0.0011 0.0377 -0.0396 0.8107 -0.8763 0.3507 -0.0000 6 F :dxx -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 0.3513 7 F :dyy -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 -0.3513 8 F :dzz -0.0007 0.0156 -0.0253 -0.0618 -0.1667 -0.3846 0.0000 Orbital 8 1 F :s 0.3676 2 F :s 2.7773 3 F :s -0.8565 4 F :pz 0.0349 5 F :pz -0.0563 6 F :dxx -0.5961 7 F :dyy -0.5961 8 F :dzz -0.4924 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6749 -0.9595 0.0157 2 F :px -0.0228 1.0692 0.0552 3 F :dxz -0.0201 0.0048 0.6767 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6749 -0.9595 0.0157 2 F :py -0.0228 1.0692 0.0552 3 F :dyz -0.0201 0.0048 0.6767 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7025 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0018 0.0028 0.0225 0.5557 0.0000 -0.2222 2 F :s 0.0026 0.7253 -0.3056 0.2298 2.1527 0.0000 -0.6419 3 F :s -0.0019 0.0469 -0.4257 0.4428 -3.9943 -0.0000 1.8662 4 F :pz -0.0012 0.1316 0.7162 0.9058 -0.1397 -0.0000 -0.1177 5 F :pz 0.0016 -0.0347 0.4379 -1.6634 1.3712 0.0000 -0.8753 6 F :dxx -0.0004 0.0008 -0.0015 0.0046 0.0886 0.3559 -0.3063 7 F :dyy -0.0004 0.0008 -0.0015 0.0046 0.0886 -0.3559 -0.3063 8 F :dzz -0.0005 -0.0049 0.0109 0.0339 0.1264 0.0000 0.4597 Orbital 8 1 F :s 0.3080 2 F :s 2.6286 3 F :s 0.0315 4 F :pz 0.0777 5 F :pz -0.4631 6 F :dxx -0.6052 7 F :dyy -0.6052 8 F :dzz -0.6334 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7560 -0.9101 0.0761 2 F :px 0.0253 1.3921 -0.2309 3 F :dxz 0.0007 0.0251 0.7547 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7560 -0.9101 0.0761 2 F :py 0.0253 1.3921 -0.2309 3 F :dyz 0.0007 0.0251 0.7547 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7118 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:46:54 2019 Host name : nazare020.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 : -199.0557965769722557 Iter. 1: Coupled cluster CC2 energy : -199.0557965402430227 Iter. 2: Coupled cluster CC2 energy : -199.0583088671945120 Iter. 3: Coupled cluster CC2 energy : -199.0585424553273981 Iter. 4: Coupled cluster CC2 energy : -199.0585372737854186 Iter. 5: Coupled cluster CC2 energy : -199.0585366639222684 Iter. 6: Coupled cluster CC2 energy : -199.0585374572104911 Iter. 7: Coupled cluster CC2 energy : -199.0585374452252267 Iter. 8: Coupled cluster CC2 energy : -199.0585374350555412 Iter. 9: Coupled cluster CC2 energy : -199.0585374353717327 CC2 energy converged to within 0.10D-07 is -199.058537435372 Final 2-norm of the CC vector function: 1.04441071D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6712747822 Total MP2 energy: -199.0557965770 Total CC2 energy: -199.0585374354 +--------------------------------------------+ ! 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. 26 Start vector guessed from diagonal ... selected element no.818 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1340619684 30.8593959411 2 1.5489235215 42.1483530549 3 1.6028655101 43.6161892323 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.924475466931426 @@ 1 2 -197.509613913889211 @@ 1 3 -197.455671925270366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7996 % Double Excitation Contribution : 5.2004 % ||T1||/||T2|| : 4.2696 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 | | 0.965459 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.078484 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.124273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9155 % Double Excitation Contribution : 2.0845 % ||T1||/||T2|| : 6.8538 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 | | -0.217645 | | 3 3 | 1 1 | 18 | | 0.217645 | | 6 6 | 1 1 | 32 | | -0.664968 | | 7 7 | 1 1 | 34 | | 0.664968 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.037830 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.037830 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.047595 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | 0.047595 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.032391 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | -0.032391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197905 Printed all double excitations greater than 0.028875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3091 % Double Excitation Contribution : 6.6909 % ||T1||/||T2|| : 3.7344 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 | | 0.430835 | | 3 3 | 1 1 | 18 | | 0.430835 | | 6 6 | 1 1 | 32 | | -0.528594 | | 7 7 | 1 1 | 34 | | -0.528594 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.082703 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.082703 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.101620 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.101620 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.080884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.193193 Printed all double excitations greater than 0.051734 -------------------------- 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. 34 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0341956680 28.1418956696 2 1.4003028362 38.1041784874 3 1.4805245054 40.2871211474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.024341767393793 @@ 1 2 -197.658234599125421 @@ 1 3 -197.578012930019639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0786 % Double Excitation Contribution (+/-): 0.2138 % / 0.7075 % ||T1||/||T2|| : 10.3698 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 | | 0.982135 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.034985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.1042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7894 % Double Excitation Contribution (+/-): 0.0774 % / 0.1332 % ||T1||/||T2|| : 21.7698 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 | | 0.420482 | | 3 3 | 1 1 | 18 | | 0.420482 | | 6 6 | 1 1 | 32 | | 0.545996 | | 7 7 | 1 1 | 34 | | 0.545996 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.009578 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.010622 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.009578 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.010622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199789 Printed all double excitations greater than 0.009177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6814 % Double Excitation Contribution (+/-): 0.0935 % / 0.2251 % ||T1||/||T2|| : 17.6884 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 | | -0.380689 | | 3 3 | 1 1 | 18 | | 0.380689 | | 6 6 | 1 1 | 32 | | -0.594438 | | 7 7 | 1 1 | 34 | | 0.594438 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.011305 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.013586 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014284 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | 0.013586 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199681 Printed all double excitations greater than 0.011289 ******************************************************************************* -------------------------- 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. 18 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 0.3179600365 8.6521327175 2 1.3376832925 36.4002140228 3 1.6800935247 45.7176704101 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.740577398840998 @@ 2 2 -197.720854142894865 @@ 2 3 -197.378443910641749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2454 % Double Excitation Contribution : 2.7546 % ||T1||/||T2|| : 5.9416 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 | | 0.979331 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.039843 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.094581 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.041451 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.040287 | | 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.036729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.033194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7942 % Double Excitation Contribution : 4.2058 % ||T1||/||T2|| : 4.7725 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 | | 0.967541 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.047696 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042664 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.078958 | | 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.041934 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.080448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution : 2.3321 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986390 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 2 2 2 | 16 8 | 1281 | 0.031159 | | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.075279 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.063391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 ******************************************************************************* -------------------------- 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. 18 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 0.2574941546 7.0067723723 2 1.3093201619 35.6284139782 3 1.6548437382 45.0305887663 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.801043280782892 @@ 2 2 -197.749217273514120 @@ 2 3 -197.403693697219438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1802 % Double Excitation Contribution (+/-): 0.2129 % / 0.6069 % ||T1||/||T2|| : 10.9992 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 | | 0.987810 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.019695 | | 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.018545 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.041269 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.025693 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.019751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.4380 % / 0.9180 % ||T1||/||T2|| : 8.5291 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 | | 0.970019 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.039574 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.037137 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.036652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2096 % Double Excitation Contribution (+/-): 0.2315 % / 0.5589 % ||T1||/||T2|| : 11.2038 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 | | 0.199595 | | 2 1 | 1 3 | 5 | | 0.965937 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022121 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.019103 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.030697 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017780 ******************************************************************************* -------------------------- 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. 19 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 0.3179600365 8.6521327175 2 1.3376832925 36.4002140228 3 1.6800935247 45.7176704101 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.740577398840969 @@ 3 2 -197.720854142894865 @@ 3 3 -197.378443910641749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2454 % Double Excitation Contribution : 2.7546 % ||T1||/||T2|| : 5.9416 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 | | 0.979331 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.039843 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.094581 | | 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.036729 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.040287 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.041451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197226 Printed all double excitations greater than 0.033194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7942 % Double Excitation Contribution : 4.2058 % ||T1||/||T2|| : 4.7725 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 | | 0.967541 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042664 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.047696 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.078958 | | 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.041934 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.080448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6679 % Double Excitation Contribution : 2.3321 % ||T1||/||T2|| : 6.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.986390 | +-----------------------------------------------------------------------------+ | 4 5 6 1 | 1 2 1 2 | 18 8 | 1283 | 0.031159 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.075279 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.063391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197654 Printed all double excitations greater than 0.030543 ******************************************************************************* -------------------------- 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. 19 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 0.2574941546 7.0067723723 2 1.3093201619 35.6284139782 3 1.6548437382 45.0305887663 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.801043280782892 @@ 3 2 -197.749217273514120 @@ 3 3 -197.403693697219438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1802 % Double Excitation Contribution (+/-): 0.2129 % / 0.6069 % ||T1||/||T2|| : 10.9992 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 | | 0.987810 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.019695 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.018545 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.041269 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.019751 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.025693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6440 % Double Excitation Contribution (+/-): 0.4380 % / 0.9180 % ||T1||/||T2|| : 8.5291 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 | | 0.970019 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.039574 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.037137 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.036652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023290 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2096 % Double Excitation Contribution (+/-): 0.2315 % / 0.5589 % ||T1||/||T2|| : 11.2038 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 | | 0.199595 | | 3 1 | 1 3 | 5 | | 0.965937 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022121 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.019103 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.030697 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017780 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5363007598 41.8048702361 2 1.5489236925 42.1483577079 3 1.6250886384 44.2209113144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.522236675605313 @@ 4 2 -197.509613742893521 @@ 4 3 -197.433448796985061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5312 % Double Excitation Contribution : 1.4688 % ||T1||/||T2|| : 8.1904 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 | | 0.282835 | | 3 2 | 1 1 | 4 | | -0.282835 | | 6 7 | 1 1 | 12 | | 0.642372 | | 7 6 | 1 1 | 10 | | -0.642372 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.040660 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.040660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.1484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4932 % Double Excitation Contribution : 2.5068 % ||T1||/||T2|| : 6.2362 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 | | 0.217172 | | 3 2 | 1 1 | 4 | | 0.217172 | | 6 7 | 1 1 | 12 | | 0.663533 | | 7 6 | 1 1 | 10 | | 0.663533 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.075497 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.047492 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.047492 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.032323 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.032323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197477 Printed all double excitations greater than 0.031666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0801 % Double Excitation Contribution : 5.9199 % ||T1||/||T2|| : 3.9865 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 | | -0.660101 | | 3 2 | 1 1 | 4 | | -0.660101 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.066082 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.066082 | | 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.049108 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.100224 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.100224 | | 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.049108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.193990 Printed all double excitations greater than 0.048661 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4805247840 40.2871287285 2 1.5360461045 41.7979407143 3 1.6147700628 43.9401285895 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.578012651421147 @@ 4 2 -197.522491330852063 @@ 4 3 -197.443767372573689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6814 % Double Excitation Contribution (+/-): 0.0935 % / 0.2251 % ||T1||/||T2|| : 17.6886 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 | | 0.380688 | | 3 2 | 1 1 | 4 | | 0.380688 | | 6 7 | 1 1 | 12 | | 0.594438 | | 7 6 | 1 1 | 10 | | 0.594438 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.013585 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014283 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.013585 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199681 Printed all double excitations greater than 0.011289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3047 % Double Excitation Contribution (+/-): 0.1892 % / 0.5061 % ||T1||/||T2|| : 11.9509 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 | | -0.282696 | | 3 2 | 1 1 | 4 | | 0.282696 | | 6 7 | 1 1 | 12 | | -0.645433 | | 7 6 | 1 1 | 10 | | 0.645433 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.035077 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.019445 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.020475 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.019445 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.020475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.016677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1193 % Double Excitation Contribution (+/-): 1.1598 % / 1.7209 % ||T1||/||T2|| : 5.8064 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 | | -0.593872 | | 3 2 | 1 1 | 4 | | -0.593872 | | 6 7 | 1 1 | 12 | | 0.364459 | | 7 6 | 1 1 | 10 | | 0.364459 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.050190 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.050190 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.037071 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.039166 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.037071 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.039166 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.053795 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.053795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033945 ******************************************************************************* -------------------------- 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. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7564155073 20.5831129912 2 1.3873064566 37.7505290088 3 1.4577010848 39.6660642815 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.302121928084631 @@ 5 2 -197.671230978723344 @@ 5 3 -197.600836350581574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3407 % Double Excitation Contribution : 2.6593 % ||T1||/||T2|| : 6.0501 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 | | 0.956895 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.097906 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.039119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197323 Printed all double excitations greater than 0.032615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution : 2.8469 % ||T1||/||T2|| : 5.8418 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 | | 0.694433 | | 3 7 | 1 1 | 35 | | -0.694433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.061054 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.061054 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.044659 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.044659 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045136 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.045136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3907 % Double Excitation Contribution : 5.6093 % ||T1||/||T2|| : 4.1021 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 | | 0.520088 | | 3 7 | 1 1 | 35 | | 0.520088 | | 5 1 | 1 2 | 7 | | -0.555142 | | 5 1 | 2 3 | 14 | | 0.281128 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.061743 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.061743 | | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | -0.103479 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.070534 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.070534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194310 Printed all double excitations greater than 0.047368 ******************************************************************************* -------------------------- 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. 35 Start vector guessed from diagonal ... selected element no. 33 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4943705407 13.4525067253 2 1.2701731621 34.5631699280 3 1.3390893596 36.4384750544 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.564166894662463 @@ 5 2 -197.788364273236823 @@ 5 3 -197.719448075814427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5699 % Double Excitation Contribution (+/-): 0.1186 % / 0.3115 % ||T1||/||T2|| : 15.2153 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 | | 0.987151 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.014273 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.013614 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199569 Printed all double excitations greater than 0.013116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3472 % Double Excitation Contribution (+/-): 0.2499 % / 0.4029 % ||T1||/||T2|| : 12.3363 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 | | 0.654516 | | 3 7 | 1 1 | 35 | | 0.654516 | | 5 1 | 1 2 | 7 | | 0.205435 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.025175 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.025175 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.020719 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.020719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.016159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.3474 % / 0.5674 % ||T1||/||T2|| : 10.4073 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 | | -0.693943 | | 3 7 | 1 1 | 35 | | 0.693943 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.027799 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.027799 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.026303 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.026303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5439720716 14.8022330404 2 1.5104448461 41.1012950361 3 1.5890788052 43.2410339089 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.514565363751103 @@ 6 2 -197.548092589239502 @@ 6 3 -197.469458630145255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0499 % Double Excitation Contribution : 3.9501 % ||T1||/||T2|| : 4.9311 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 | | 0.973663 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.051227 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.128356 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.044163 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056715 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.048804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7422 % Double Excitation Contribution : 2.2578 % ||T1||/||T2|| : 6.5796 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 | | 0.834752 | | 5 2 | 2 1 | 8 | | -0.503201 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.042803 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.043499 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.032451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3557 % Double Excitation Contribution : 7.6443 % ||T1||/||T2|| : 3.4759 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 | | -0.497722 | | 1 6 | 2 1 | 19 | | -0.212873 | | 5 2 | 2 1 | 8 | | -0.790476 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.147807 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.121282 | | 2 5 6 6 | 2 5 1 1 | 34 21 | 754 | 0.060282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055297 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962745759 13.5043181573 2 1.4554430541 39.6046201419 3 1.5809269328 43.0192101771 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.562262859514561 @@ 6 2 -197.603094381233404 @@ 6 3 -197.477610502541523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution (+/-): 0.2234 % / 0.7794 % ||T1||/||T2|| : 9.9359 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 | | 0.987093 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.052757 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.020960 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027975 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.023846 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.1761 % / 0.4520 % ||T1||/||T2|| : 12.5782 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 | | 0.841342 | | 5 2 | 2 1 | 8 | | -0.513106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.017726 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.016943 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.022640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5118 % Double Excitation Contribution (+/-): 0.8887 % / 1.5995 % ||T1||/||T2|| : 6.2602 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 | | -0.450430 | | 1 6 | 2 1 | 19 | | -0.498087 | | 5 2 | 2 1 | 8 | | -0.716403 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.040578 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.060429 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.059327 | | 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | -0.053880 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | 0.038495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031548 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5439720716 14.8022330404 2 1.5104448461 41.1012950361 3 1.5890788052 43.2410339089 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.514565363751075 @@ 7 2 -197.548092589239502 @@ 7 3 -197.469458630145283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0499 % Double Excitation Contribution : 3.9501 % ||T1||/||T2|| : 4.9311 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 | | 0.973663 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.051227 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.128356 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.044163 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056715 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.048804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196010 Printed all double excitations greater than 0.039750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7422 % Double Excitation Contribution : 2.2578 % ||T1||/||T2|| : 6.5796 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 | | 0.834752 | | 5 3 | 2 1 | 9 | | -0.503201 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.042803 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.043499 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.032451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3557 % Double Excitation Contribution : 7.6443 % ||T1||/||T2|| : 3.4759 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 | | -0.497722 | | 1 7 | 2 1 | 20 | | -0.212873 | | 5 3 | 2 1 | 9 | | -0.790476 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.147807 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.121282 | | 5 5 1 7 | 3 6 2 1 | 9 23 | 801 | 0.060282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192204 Printed all double excitations greater than 0.055297 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962745759 13.5043181573 2 1.4554430541 39.6046201419 3 1.5809269328 43.0192101771 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.562262859514561 @@ 7 2 -197.603094381233404 @@ 7 3 -197.477610502541523 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9972 % Double Excitation Contribution (+/-): 0.2234 % / 0.7794 % ||T1||/||T2|| : 9.9359 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 | | 0.987093 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.052757 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.020960 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027975 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022048 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.023846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.1761 % / 0.4520 % ||T1||/||T2|| : 12.5782 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 | | 0.841342 | | 5 3 | 2 1 | 9 | | -0.513106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.017726 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.016943 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.022640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5118 % Double Excitation Contribution (+/-): 0.8887 % / 1.5995 % ||T1||/||T2|| : 6.2602 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 | | -0.450430 | | 1 7 | 2 1 | 20 | | -0.498087 | | 5 3 | 2 1 | 9 | | -0.716403 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.040578 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.060429 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.059327 | | 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | -0.053880 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.038495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197496 Printed all double excitations greater than 0.031548 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3798666553 37.5480817159 2 1.3873065547 37.7505316762 3 1.7809732893 48.4627484429 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.678670780072537 @@ 8 2 -197.671230880700364 @@ 8 3 -197.277564146069778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3254 % Double Excitation Contribution : 2.6746 % ||T1||/||T2|| : 6.0323 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 | | -0.693866 | | 3 6 | 1 1 | 10 | | 0.693866 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.059902 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.059902 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.043190 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.043190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032709 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1531 % Double Excitation Contribution : 2.8469 % ||T1||/||T2|| : 5.8418 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 | | 0.694421 | | 3 6 | 1 1 | 10 | | 0.694444 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.061054 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.061053 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.044659 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.044657 | | 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.033942 | | 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.033943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197133 Printed all double excitations greater than 0.033745 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.4627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7826 % Double Excitation Contribution : 5.2174 % ||T1||/||T2|| : 4.2622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.687415 | | 7 2 | 1 1 | 4 | | 0.687438 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.064010 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.064009 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.090061 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.090059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194713 Printed all double excitations greater than 0.045683 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3390896259 36.4384823021 2 1.3801412467 37.5555537275 3 1.7580394493 47.8386869117 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.719447809466772 @@ 8 2 -197.678396188689675 @@ 8 3 -197.300497986053728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.3474 % / 0.5674 % ||T1||/||T2|| : 10.4074 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 | | 0.693943 | | 3 6 | 1 1 | 10 | | 0.693944 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.027797 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.027798 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026302 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8809 % Double Excitation Contribution (+/-): 0.4242 % / 0.6949 % ||T1||/||T2|| : 9.3998 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 | | 0.699402 | | 3 6 | 1 1 | 10 | | -0.699396 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.030198 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.030199 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.021776 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.021775 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.028599 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6906 % Double Excitation Contribution (+/-): 0.8908 % / 1.4186 % ||T1||/||T2|| : 6.5039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.693714 | | 7 2 | 1 1 | 4 | | -0.693735 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.034583 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.034583 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.043246 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.046883 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.043246 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.046883 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033178 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030394 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 : -199.0585374353717327 Iter. 1: Coupled cluster CCSD energy : -199.0569224622267086 Iter. 2: Coupled cluster CCSD energy : -199.0627053229577825 Iter. 3: Coupled cluster CCSD energy : -199.0630698029654013 Iter. 4: Coupled cluster CCSD energy : -199.0631527335088151 Iter. 5: Coupled cluster CCSD energy : -199.0631486696037200 Iter. 6: Coupled cluster CCSD energy : -199.0631343217045526 Iter. 7: Coupled cluster CCSD energy : -199.0631343376332723 Iter. 8: Coupled cluster CCSD energy : -199.0631340863699563 Iter. 9: Coupled cluster CCSD energy : -199.0631340934755826 CCSD energy converged to within 0.10D-07 is -199.063134093476 Final 2-norm of the CC vector function: 1.71246817D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0585374354 Total CCSD energy: -199.0631340935 +--------------------------------------------+ ! 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 0.7660148161 20.8443234720 2 0.7763140729 21.1245805055 3 1.0926177173 29.7316404996 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.297119277355989 @@ 1 2 -198.286820020567546 @@ 1 3 -197.970516376191711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2146 % Double Excitation Contribution : 99.7854 % ||T1||/||T2|| : 0.0464 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 | | 0.030036 | | 6 6 | 2 1 | 33 | | 0.010050 | | 7 7 | 1 1 | 34 | | -0.030036 | | 7 7 | 2 1 | 35 | | -0.010050 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644115 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.644115 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.249406 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.249406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.009266 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3319 % Double Excitation Contribution : 97.6681 % ||T1||/||T2|| : 0.1545 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 | | -0.144173 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.630975 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.630975 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258012 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.258012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.030541 Printed all double excitations greater than 0.197654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3961 % Double Excitation Contribution : 13.6039 % ||T1||/||T2|| : 2.5201 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 | | 0.921616 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.084030 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.267964 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.111872 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.111872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.185899 Printed all double excitations greater than 0.073767 -------------------------- 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 1.0243436172 27.8738077318 2 1.3926828521 37.8968281715 3 1.4740896839 40.1120207483 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.038790476232066 @@ 1 2 -197.670451241361889 @@ 1 3 -197.589044409583892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7819 % Double Excitation Contribution (+/-): 0.1731 % / 1.0449 % ||T1||/||T2|| : 9.0053 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 | | 0.980453 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.045321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198778 Printed all double excitations greater than 0.022073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6701 % Double Excitation Contribution (+/-): 0.0841 % / 0.2458 % ||T1||/||T2|| : 17.3814 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 | | 0.432276 | | 3 3 | 1 1 | 18 | | 0.432276 | | 6 6 | 1 1 | 32 | | 0.536674 | | 7 7 | 1 1 | 34 | | 0.536674 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.011905 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.011905 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.011777 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.011777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.011488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5895 % Double Excitation Contribution (+/-): 0.0671 % / 0.3434 % ||T1||/||T2|| : 15.5761 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 | | -0.406354 | | 3 3 | 1 1 | 18 | | 0.406354 | | 6 6 | 1 1 | 32 | | -0.576800 | | 7 7 | 1 1 | 34 | | 0.576800 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.013684 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.013734 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.013734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012814 ******************************************************************************* -------------------------- 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 0.3154547198 8.5839595814 2 1.3089794667 35.6191431907 3 1.3447162112 36.5915894773 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.747679373673463 @@ 2 2 -197.754154626799505 @@ 2 3 -197.718417882239294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1444 % Double Excitation Contribution : 3.8556 % ||T1||/||T2|| : 4.9936 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 | | 0.973595 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.051517 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.132021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8133 % Double Excitation Contribution : 62.1867 % ||T1||/||T2|| : 0.7798 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 | | 0.603459 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.304790 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.700175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.122985 Printed all double excitations greater than 0.157717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3177 % Double Excitation Contribution : 30.6823 % ||T1||/||T2|| : 1.5031 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 | | 0.812747 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.137137 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.112756 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.477788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.166515 Printed all double excitations greater than 0.110783 ******************************************************************************* -------------------------- 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 0.2545916738 6.9277918515 2 1.2748460703 34.6903262275 3 1.3093523722 35.6292904658 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.808542419710847 @@ 2 2 -197.788288023176676 @@ 2 3 -197.753781721287510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0211 % Double Excitation Contribution (+/-): 0.1585 % / 0.8204 % ||T1||/||T2|| : 10.0577 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 | | 0.986600 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.052781 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5465 % Double Excitation Contribution (+/-): 0.7702 % / 42.6833 % ||T1||/||T2|| : 1.1408 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 | | 0.726974 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.231140 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.592037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.150395 Printed all double excitations greater than 0.131839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9874 % Double Excitation Contribution (+/-): 0.4595 % / 4.5532 % ||T1||/||T2|| : 4.3531 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 | | 0.943729 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.044906 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.053610 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.173814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044778 ******************************************************************************* -------------------------- 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 0.3154547198 8.5839595814 2 1.3089794667 35.6191431907 3 1.3447162112 36.5915894773 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.747679373673463 @@ 3 2 -197.754154626799505 @@ 3 3 -197.718417882239294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1444 % Double Excitation Contribution : 3.8556 % ||T1||/||T2|| : 4.9936 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 | | 0.973595 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.051517 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.132021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8133 % Double Excitation Contribution : 62.1867 % ||T1||/||T2|| : 0.7798 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 | | 0.603459 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.304790 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.700175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.122985 Printed all double excitations greater than 0.157717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.3177 % Double Excitation Contribution : 30.6823 % ||T1||/||T2|| : 1.5031 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 | | 0.812747 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.137137 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.112756 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.477788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.166515 Printed all double excitations greater than 0.110783 ******************************************************************************* -------------------------- 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 0.2545916738 6.9277918515 2 1.2748460703 34.6903262275 3 1.3093523722 35.6292904658 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.808542419710847 @@ 3 2 -197.788288023176676 @@ 3 3 -197.753781721287510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0211 % Double Excitation Contribution (+/-): 0.1585 % / 0.8204 % ||T1||/||T2|| : 10.0577 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 | | 0.986600 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.052781 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.5465 % Double Excitation Contribution (+/-): 0.7702 % / 42.6833 % ||T1||/||T2|| : 1.1408 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 | | 0.726974 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.231140 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.592037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.150395 Printed all double excitations greater than 0.131839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9874 % Double Excitation Contribution (+/-): 0.4595 % / 4.5532 % ||T1||/||T2|| : 4.3531 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 | | 0.943729 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.044906 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.053610 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.173814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044778 ******************************************************************************* -------------------------- 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 0.7660145614 20.8443165393 2 1.4089545861 38.3396045769 3 1.5323594599 41.6976220114 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.297119532125350 @@ 4 2 -197.654179507371452 @@ 4 3 -197.530774633566011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1097 % Double Excitation Contribution : 99.8903 % ||T1||/||T2|| : 0.0331 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 | | -0.021475 | | 6 7 | 2 1 | 13 | | -0.007186 | | 7 6 | 1 1 | 10 | | -0.021475 | | 7 6 | 2 1 | 11 | | -0.007186 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.921109 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.356662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.006625 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7310 % Double Excitation Contribution : 97.2690 % ||T1||/||T2|| : 0.1676 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 | | 0.091074 | | 3 2 | 1 1 | 4 | | 0.091074 | | 6 7 | 1 1 | 12 | | 0.072471 | | 7 6 | 1 1 | 10 | | 0.072471 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.336377 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.901504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.033051 Printed all double excitations greater than 0.197250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4653 % Double Excitation Contribution : 1.5347 % ||T1||/||T2|| : 8.0099 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 | | 0.338835 | | 3 2 | 1 1 | 4 | | -0.338835 | | 6 7 | 1 1 | 12 | | 0.614411 | | 7 6 | 1 1 | 10 | | -0.614411 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.034979 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.034979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024777 ******************************************************************************* -------------------------- 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 0.7435547808 20.2331548211 2 1.3365745706 36.3700441669 3 1.4740885346 40.1119894755 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.319579312689626 @@ 4 2 -197.726559522836112 @@ 4 3 -197.589045558838194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4368 % Double Excitation Contribution (+/-): 0.0752 % / 99.4879 % ||T1||/||T2|| : 0.0662 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 | | 0.043537 | | 6 7 | 2 1 | 13 | | 0.014719 | | 7 6 | 1 1 | 10 | | -0.043537 | | 7 6 | 2 1 | 11 | | -0.014719 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.936821 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.304972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.013219 Printed all double excitations greater than 0.199563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8933 % Double Excitation Contribution (+/-): 0.0927 % / 94.0140 % ||T1||/||T2|| : 0.2502 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 | | 0.140429 | | 3 2 | 1 1 | 4 | | -0.140429 | | 6 7 | 1 1 | 12 | | 0.096682 | | 7 6 | 1 1 | 10 | | -0.096682 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.281671 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.903901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.048552 Printed all double excitations greater than 0.194017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5895 % Double Excitation Contribution (+/-): 0.0671 % / 0.3434 % ||T1||/||T2|| : 15.5759 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 | | 0.406356 | | 3 2 | 1 1 | 4 | | 0.406356 | | 6 7 | 1 1 | 12 | | 0.576799 | | 7 6 | 1 1 | 10 | | 0.576799 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.013730 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.013730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012814 ******************************************************************************* -------------------------- 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 0.7533149921 20.4987436824 2 1.2977201128 35.3127605852 3 1.2980424436 35.3215316541 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.309819101331414 @@ 5 2 -197.765413980720126 @@ 5 3 -197.765091649857453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1187 % Double Excitation Contribution : 3.8813 % ||T1||/||T2|| : 4.9764 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 | | 0.949439 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.131735 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.041146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4923 % Double Excitation Contribution : 94.5077 % ||T1||/||T2|| : 0.2411 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 | | -0.160126 | | 3 7 | 1 1 | 35 | | 0.160126 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.668726 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.046871 Printed all double excitations greater than 0.194430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8776 % Double Excitation Contribution : 79.1224 % ||T1||/||T2|| : 0.5137 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 | | -0.140653 | | 3 7 | 1 1 | 35 | | -0.140653 | | 5 1 | 1 2 | 7 | | 0.404973 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.598982 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.598982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.091384 Printed all double excitations greater than 0.177902 ******************************************************************************* -------------------------- 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 0.4871238961 13.2553154951 2 0.8690742940 23.6487145214 3 0.8722843473 23.7360645149 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.576010197356652 @@ 5 2 -198.194059799460547 @@ 5 3 -198.190849746168539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4894 % Double Excitation Contribution (+/-): 0.1059 % / 0.4047 % ||T1||/||T2|| : 13.9593 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 | | 0.986278 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016763 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199489 Printed all double excitations greater than 0.014291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5979 % Double Excitation Contribution (+/-): 0.0758 % / 99.3263 % ||T1||/||T2|| : 0.0776 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 | | 0.046554 | | 3 7 | 1 1 | 35 | | -0.046554 | | 6 2 | 1 1 | 19 | | -0.023680 | | 7 3 | 1 1 | 21 | | 0.023680 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.697889 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.697889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.015465 Printed all double excitations greater than 0.199401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0295 % Double Excitation Contribution (+/-): 0.0739 % / 98.8967 % ||T1||/||T2|| : 0.1020 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 | | -0.051384 | | 3 7 | 1 1 | 35 | | -0.051384 | | 5 1 | 1 2 | 7 | | -0.048433 | | 5 1 | 1 3 | 13 | | -0.034595 | | 6 2 | 1 1 | 19 | | 0.021038 | | 7 3 | 1 1 | 21 | | 0.021038 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.696216 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.696216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.020293 Printed all double excitations greater than 0.198968 ******************************************************************************* -------------------------- 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 0.5281180572 14.3708233613 2 1.1396636247 31.0118247618 3 1.5013065150 40.8526283959 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.535016036325203 @@ 6 2 -197.923470468776344 @@ 6 3 -197.561827578498963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7438 % Double Excitation Contribution : 8.2562 % ||T1||/||T2|| : 3.3335 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 | | 0.951323 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076033 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.231935 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.060398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191566 Printed all double excitations greater than 0.057467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6781 % Double Excitation Contribution : 93.3219 % ||T1||/||T2|| : 0.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.069812 | | 5 2 | 1 1 | 7 | | 0.233604 | | 5 2 | 2 1 | 8 | | 0.060805 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.928836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.051684 Printed all double excitations greater than 0.193207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9038 % Double Excitation Contribution : 5.0962 % ||T1||/||T2|| : 4.3154 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 | | 0.829140 | | 5 2 | 2 1 | 8 | | -0.471247 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.051758 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.084787 | | 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.052256 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.093435 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.053630 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.056074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045150 ******************************************************************************* -------------------------- 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 0.4893581715 13.3161132201 2 1.0697917596 29.1105145943 3 1.4450450304 39.3216755231 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.573775922008622 @@ 6 2 -197.993342333906753 @@ 6 3 -197.618089063069277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4817 % Double Excitation Contribution (+/-): 0.1447 % / 1.3736 % ||T1||/||T2|| : 8.0539 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 | | 0.984163 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.088216 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.029734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7465 % Double Excitation Contribution (+/-): 1.4364 % / 84.8172 % ||T1||/||T2|| : 0.3992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.149850 | | 5 2 | 1 1 | 7 | | 0.310410 | | 5 2 | 2 1 | 8 | | 0.081078 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.888523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.074152 Printed all double excitations greater than 0.185746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9055 % Double Excitation Contribution (+/-): 0.1509 % / 0.9436 % ||T1||/||T2|| : 9.5062 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 | | 0.828977 | | 5 2 | 2 1 | 8 | | -0.526401 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.029864 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.042791 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021118 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.026394 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.024600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020924 ******************************************************************************* -------------------------- 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 0.5281180572 14.3708233613 2 1.1396636247 31.0118247618 3 1.5013065150 40.8526283959 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.535016036325203 @@ 7 2 -197.923470468776344 @@ 7 3 -197.561827578498963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7438 % Double Excitation Contribution : 8.2562 % ||T1||/||T2|| : 3.3335 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 | | 0.951323 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076033 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.231935 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.060398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191566 Printed all double excitations greater than 0.057467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.0118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6781 % Double Excitation Contribution : 93.3219 % ||T1||/||T2|| : 0.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.069812 | | 5 3 | 1 1 | 8 | | 0.233604 | | 5 3 | 2 1 | 9 | | 0.060805 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.928836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.051684 Printed all double excitations greater than 0.193207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9038 % Double Excitation Contribution : 5.0962 % ||T1||/||T2|| : 4.3154 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 | | 0.829140 | | 5 3 | 2 1 | 9 | | -0.471247 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.051758 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.084787 | | 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.052256 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.093435 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.053630 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.056074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045150 ******************************************************************************* -------------------------- 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 0.4893581715 13.3161132201 2 1.0697917596 29.1105145943 3 1.4450450304 39.3216755231 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.573775922008622 @@ 7 2 -197.993342333906753 @@ 7 3 -197.618089063069277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4817 % Double Excitation Contribution (+/-): 0.1447 % / 1.3736 % ||T1||/||T2|| : 8.0539 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 | | 0.984163 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.088216 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.029734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198476 Printed all double excitations greater than 0.024644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7465 % Double Excitation Contribution (+/-): 1.4364 % / 84.8172 % ||T1||/||T2|| : 0.3992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.149850 | | 5 3 | 1 1 | 8 | | 0.310410 | | 5 3 | 2 1 | 9 | | 0.081078 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.888523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.074152 Printed all double excitations greater than 0.185746 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9055 % Double Excitation Contribution (+/-): 0.1509 % / 0.9436 % ||T1||/||T2|| : 9.5062 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 | | 0.828977 | | 5 3 | 2 1 | 9 | | -0.526401 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.029864 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.042791 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021118 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.026394 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.024600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020924 ******************************************************************************* -------------------------- 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 0.8647114586 23.5299957319 2 1.2977201128 35.3127605851 3 1.3833904349 37.6439686353 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.198422634832468 @@ 8 2 -197.765413980721547 @@ 8 3 -197.679743658618747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1445 % Double Excitation Contribution : 99.8555 % ||T1||/||T2|| : 0.0380 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 | | -0.022612 | | 3 6 | 1 1 | 10 | | 0.022612 | | 6 3 | 1 1 | 6 | | 0.012181 | | 7 2 | 1 1 | 4 | | -0.012181 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699738 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.007603 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.4923 % Double Excitation Contribution : 94.5077 % ||T1||/||T2|| : 0.2411 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 | | -0.160126 | | 3 6 | 1 1 | 10 | | -0.160126 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.668726 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.668726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.046871 Printed all double excitations greater than 0.194430 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2738 % Double Excitation Contribution : 2.7262 % ||T1||/||T2|| : 5.9734 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 | | -0.690867 | | 3 6 | 1 1 | 10 | | 0.690867 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.059432 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.059432 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.039431 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.039431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197255 Printed all double excitations greater than 0.033022 ******************************************************************************* -------------------------- 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 0.8690742680 23.6487138147 2 1.2100548569 32.9272676253 3 1.3405575645 36.4784269440 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.194059825434408 @@ 8 2 -197.853079236611819 @@ 8 3 -197.722576528946547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5980 % Double Excitation Contribution (+/-): 0.0758 % / 99.3263 % ||T1||/||T2|| : 0.0776 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 | | -0.046555 | | 3 6 | 1 1 | 10 | | -0.046555 | | 6 3 | 1 1 | 6 | | 0.023682 | | 7 2 | 1 1 | 4 | | 0.023682 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.697889 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.015466 Printed all double excitations greater than 0.199401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.9273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2137 % Double Excitation Contribution (+/-): 0.1053 % / 92.6811 % ||T1||/||T2|| : 0.2788 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 | | -0.178000 | | 3 6 | 1 1 | 10 | | 0.178000 | | 6 3 | 1 1 | 6 | | -0.063559 | | 7 2 | 1 1 | 4 | | 0.063559 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.662929 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.662929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.053716 Printed all double excitations greater than 0.192651 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1489 % Double Excitation Contribution (+/-): 0.2410 % / 0.6102 % ||T1||/||T2|| : 10.7930 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 | | 0.690273 | | 3 6 | 1 1 | 10 | | 0.690274 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.028274 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.028274 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.023127 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.023127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018452 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 : -199.0631340934755826 Iter. 1: Coupled cluster CC3 energy : -199.0692136469779427 Iter. 2: Coupled cluster CC3 energy : -199.0689845490941536 Iter. 3: Coupled cluster CC3 energy : -199.0692631480586385 Iter. 4: Coupled cluster CC3 energy : -199.0692780497811896 Iter. 5: Coupled cluster CC3 energy : -199.0692678972476415 Iter. 6: Coupled cluster CC3 energy : -199.0692685279226453 Iter. 7: Coupled cluster CC3 energy : -199.0692686146904009 Iter. 8: Coupled cluster CC3 energy : -199.0692686308161967 Iter. 9: Coupled cluster CC3 energy : -199.0692686189717335 Iter. 10: Coupled cluster CC3 energy : -199.0692686064605823 Iter. 11: Coupled cluster CC3 energy : -199.0692686079121358 CC3 energy converged to within 0.10D-07 is -199.069268607912 Final 2-norm of the CC vector function: 5.40289369D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0631340935 Total CC3 energy: -199.0692686079 +--------------------------------------------+ ! 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= 1.092618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6364902095 17.3197796354 2 0.6551613444 17.8278470626 3 1.0628810218 28.9224638543 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.432778398456719 @@ 1 2 -198.414107263489257 @@ 1 3 -198.006387586090597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1528 % Double Excitation Contribution : 99.8472 % ||T1||/||T2|| : 0.0391 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 | | 0.024978 | | 6 6 | 2 1 | 33 | | 0.009850 | | 7 7 | 1 1 | 34 | | -0.024978 | | 7 7 | 2 1 | 35 | | -0.009850 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.659813 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.659813 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.206395 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.206395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.007817 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4023 % Double Excitation Contribution : 98.5977 % ||T1||/||T2|| : 0.1193 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 | | -0.110615 | | 6 6 | 1 1 | 32 | | 0.025122 | | 7 7 | 1 1 | 34 | | 0.025122 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644832 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.644832 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.230358 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.230358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.023684 Printed all double excitations greater than 0.198593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8475 % Double Excitation Contribution : 23.1525 % ||T1||/||T2|| : 1.8219 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 | | 0.868413 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.351822 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.180254 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.180254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.175325 Printed all double excitations greater than 0.096234 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= 1.062881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637277 17.341198 2 0.655873 17.847223 3 1.063131 28.929262 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= 1.063131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637271 17.341023 2 0.655868 17.847065 3 1.063130 28.929234 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.006138805642109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1532 % Double Excitation Contribution : 99.8468 % ||T1||/||T2|| : 0.0392 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 | | 0.025025 | | 6 6 | 2 1 | 33 | | 0.009848 | | 7 7 | 1 1 | 34 | | -0.025025 | | 7 7 | 2 1 | 35 | | -0.009848 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.659657 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.659657 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.206853 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.206853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.007829 Printed all double excitations greater than 0.199847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4046 % Double Excitation Contribution : 98.5954 % ||T1||/||T2|| : 0.1194 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 | | -0.110701 | | 6 6 | 1 1 | 32 | | 0.025152 | | 7 7 | 1 1 | 34 | | 0.025152 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.644702 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.644702 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.230701 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.230701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.023703 Printed all double excitations greater than 0.198590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9372 % Double Excitation Contribution : 23.0628 % ||T1||/||T2|| : 1.8265 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 | | 0.868926 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.351358 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.179496 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.179496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.175428 Printed all double excitations greater than 0.096047 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= 0.655868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647043 17.606926 2 0.664768 18.089267 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= 0.664768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646845 17.601535 2 0.664588 18.084371 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= 0.664588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646848 17.601640 2 0.664592 18.084467 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.404676668308610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1572 % Double Excitation Contribution : 99.8428 % ||T1||/||T2|| : 0.0397 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 | | 0.025381 | | 6 6 | 2 1 | 33 | | 0.009840 | | 7 7 | 1 1 | 34 | | -0.025381 | | 7 7 | 2 1 | 35 | | -0.009840 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.657816 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.657816 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.212275 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.212275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.007931 Printed all double excitations greater than 0.199843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4343 % Double Excitation Contribution : 98.5657 % ||T1||/||T2|| : 0.1206 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 | | -0.111848 | | 6 6 | 1 1 | 32 | | 0.025500 | | 7 7 | 1 1 | 34 | | 0.025500 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.643145 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.643145 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.234708 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.234708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.023952 Printed all double excitations greater than 0.198561 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647240 17.612305 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647232 17.612077 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.422036671458358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1574 % Double Excitation Contribution : 99.8426 % ||T1||/||T2|| : 0.0397 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 | | 0.025396 | | 6 6 | 2 1 | 33 | | 0.009840 | | 7 7 | 1 1 | 34 | | -0.025396 | | 7 7 | 2 1 | 35 | | -0.009840 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.657763 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.657763 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.212419 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.212419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.007934 Printed all double excitations greater than 0.199843 -------------------------- 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= 1.474090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0234967711 27.8507638765 2 1.3901366270 37.8275418611 3 1.4708701035 40.0244115084 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.045771836795467 @@ 1 2 -197.679131980931288 @@ 1 3 -197.598398504445868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.1861 % / 1.1790 % ||T1||/||T2|| : 8.5004 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 | | 0.979556 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6240 % Double Excitation Contribution (+/-): 0.0873 % / 0.2887 % ||T1||/||T2|| : 16.2772 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 | | 0.435665 | | 3 3 | 1 1 | 18 | | 0.435665 | | 6 6 | 1 1 | 32 | | 0.534039 | | 7 7 | 1 1 | 34 | | 0.534039 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.014425 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.014425 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012845 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5443 % Double Excitation Contribution (+/-): 0.0734 % / 0.3822 % ||T1||/||T2|| : 14.7803 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 | | -0.412774 | | 3 3 | 1 1 | 18 | | 0.412774 | | 6 6 | 1 1 | 32 | | -0.572026 | | 7 7 | 1 1 | 34 | | 0.572026 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.013700 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.015150 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.015150 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014942 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013501 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= 1.470870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.023496 27.850755 2 1.390138 37.827589 3 1.470872 40.024463 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.598396603667737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6349 % Double Excitation Contribution (+/-): 0.1861 % / 1.1790 % ||T1||/||T2|| : 8.5004 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 | | 0.979556 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198630 Printed all double excitations greater than 0.023367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6240 % Double Excitation Contribution (+/-): 0.0873 % / 0.2887 % ||T1||/||T2|| : 16.2772 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 | | 0.435665 | | 3 3 | 1 1 | 18 | | 0.435665 | | 6 6 | 1 1 | 32 | | 0.534039 | | 7 7 | 1 1 | 34 | | 0.534039 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.014425 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.014425 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012845 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5443 % Double Excitation Contribution (+/-): 0.0734 % / 0.3822 % ||T1||/||T2|| : 14.7803 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 | | -0.412774 | | 3 3 | 1 1 | 18 | | 0.412774 | | 6 6 | 1 1 | 32 | | -0.572026 | | 7 7 | 1 1 | 34 | | 0.572026 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | 0.013700 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.015150 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.015150 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.014942 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.014942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013501 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= 1.390138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.023560 27.852493 2 1.390192 37.829048 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.679076617532417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6374 % Double Excitation Contribution (+/-): 0.1858 % / 1.1768 % ||T1||/||T2|| : 8.5082 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 | | 0.979569 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023346 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6244 % Double Excitation Contribution (+/-): 0.0872 % / 0.2884 % ||T1||/||T2|| : 16.2861 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 | | 0.435636 | | 3 3 | 1 1 | 18 | | 0.435636 | | 6 6 | 1 1 | 32 | | 0.534060 | | 7 7 | 1 1 | 34 | | 0.534060 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.014412 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.014412 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.012831 | | 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | -0.012831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012257 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.023560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.023816 27.859445 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.023816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.023816 27.859445 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.045452808886409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6474 % Double Excitation Contribution (+/-): 0.1849 % / 1.1676 % ||T1||/||T2|| : 8.5401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.979633 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.049555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023260 ******************************************************************************* -------------------------- 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= 1.344716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138747894 8.5409674878 2 1.1969228082 32.5699264034 3 1.3317074487 36.2376030419 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.755393818526301 @@ 2 2 -197.872345799720108 @@ 2 3 -197.737561159211282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4382 % Double Excitation Contribution : 4.5618 % ||T1||/||T2|| : 4.5740 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 | | 0.969786 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053334 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.151508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7166 % Double Excitation Contribution : 97.2834 % ||T1||/||T2|| : 0.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.049687 | | 5 6 | 1 1 | 17 | | 0.117625 | | 5 6 | 2 1 | 18 | | 0.089256 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.340238 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.908075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.032964 Printed all double excitations greater than 0.197265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0204 % Double Excitation Contribution : 8.9796 % ||T1||/||T2|| : 3.1838 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 | | 0.938389 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.063487 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.108164 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.072196 | | 8 5 7 5 | 1 2 1 2 | 23 27 | 621 | -0.060938 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.095820 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.098839 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.118141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190809 Printed all double excitations greater than 0.059932 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= 1.331707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313884 8.541230 2 1.197236 32.578458 3 1.331722 36.237998 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.737546655111544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4400 % Double Excitation Contribution : 4.5600 % ||T1||/||T2|| : 4.5749 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 | | 0.969797 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053338 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.151453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7235 % Double Excitation Contribution : 97.2765 % ||T1||/||T2|| : 0.1673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.049721 | | 5 6 | 1 1 | 17 | | 0.117579 | | 5 6 | 2 1 | 18 | | 0.089661 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.340362 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.907986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.033006 Printed all double excitations greater than 0.197258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0239 % Double Excitation Contribution : 8.9761 % ||T1||/||T2|| : 3.1845 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 | | 0.938408 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.063449 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.108120 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.072160 | | 8 5 7 5 | 1 2 1 2 | 23 27 | 621 | -0.060942 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.095793 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.099059 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.118066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190813 Printed all double excitations greater than 0.059920 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= 1.197236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313992 8.544155 2 1.200380 32.664015 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= 1.200380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313990 8.544101 2 1.200308 32.662043 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.868960587525748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4613 % Double Excitation Contribution : 4.5387 % ||T1||/||T2|| : 4.5862 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 | | 0.969914 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053304 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.150909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7958 % Double Excitation Contribution : 97.2042 % ||T1||/||T2|| : 0.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.049942 | | 5 6 | 1 1 | 17 | | 0.117096 | | 5 6 | 2 1 | 18 | | 0.093790 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.341805 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.907004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.033441 Printed all double excitations greater than 0.197184 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314627 8.561426 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314626 8.561417 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.754642318997440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5738 % Double Excitation Contribution : 4.4262 % ||T1||/||T2|| : 4.6468 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 | | 0.970535 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.053127 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.147970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042077 ******************************************************************************* -------------------------- 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= 1.309352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539694049 6.9108590547 2 1.1593032297 31.5462456003 3 1.3006031467 35.3912119306 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.815299202998347 @@ 2 2 -197.909965378171592 @@ 2 3 -197.768665461174493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8752 % Double Excitation Contribution (+/-): 0.1668 % / 0.9580 % ||T1||/||T2|| : 9.3756 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 | | 0.985605 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.060782 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6795 % Double Excitation Contribution (+/-): 1.5761 % / 92.7444 % ||T1||/||T2|| : 0.2454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.105351 | | 1 2 | 3 1 | 9 | | -0.057709 | | 2 1 | 1 3 | 5 | | 0.059404 | | 5 6 | 1 1 | 17 | | 0.150459 | | 5 6 | 2 1 | 18 | | 0.112579 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.283851 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.902940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047663 Printed all double excitations greater than 0.194238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2407 % Double Excitation Contribution (+/-): 0.4209 % / 2.3384 % ||T1||/||T2|| : 5.9364 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 | | 0.955916 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.069814 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.038597 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.038069 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.041614 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.045390 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.043111 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.054628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.033222 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= 1.300603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253972 6.910942 2 1.159516 31.552039 3 1.300596 35.391026 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.768672310192613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8754 % Double Excitation Contribution (+/-): 0.1668 % / 0.9578 % ||T1||/||T2|| : 9.3765 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 | | 0.985607 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.060767 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6903 % Double Excitation Contribution (+/-): 1.5762 % / 92.7335 % ||T1||/||T2|| : 0.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.105391 | | 1 2 | 3 1 | 9 | | -0.057723 | | 2 1 | 1 3 | 5 | | 0.059390 | | 5 6 | 1 1 | 17 | | 0.150407 | | 5 6 | 2 1 | 18 | | 0.113051 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.283913 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.902857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047709 Printed all double excitations greater than 0.194226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2405 % Double Excitation Contribution (+/-): 0.4210 % / 2.3386 % ||T1||/||T2|| : 5.9362 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 | | 0.955916 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.069779 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.038594 | | 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.038068 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.041621 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.045400 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.043187 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.054625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.033224 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= 1.159516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254064 6.913438 2 1.162814 31.641776 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= 1.162814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254064 6.913446 2 1.162740 31.639770 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.906528418887916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.1665 % / 0.9531 % ||T1||/||T2|| : 9.3975 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 | | 0.985643 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.060516 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8643 % Double Excitation Contribution (+/-): 1.5735 % / 92.5622 % ||T1||/||T2|| : 0.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.105875 | | 1 2 | 3 1 | 9 | | -0.057724 | | 2 1 | 1 3 | 5 | | 0.059687 | | 5 6 | 1 1 | 17 | | 0.149372 | | 5 6 | 2 1 | 18 | | 0.120579 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.286571 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.900993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.048433 Printed all double excitations greater than 0.194047 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254590 6.927740 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254590 6.927741 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.814678819608730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9052 % Double Excitation Contribution (+/-): 0.1652 % / 0.9297 % ||T1||/||T2|| : 9.5046 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 | | 0.985824 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.059242 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020927 ******************************************************************************* -------------------------- 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= 1.344716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138747894 8.5409674878 2 1.1969228082 32.5699264034 3 1.3317074487 36.2376030419 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.755393818526272 @@ 3 2 -197.872345799720108 @@ 3 3 -197.737561159211253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4382 % Double Excitation Contribution : 4.5618 % ||T1||/||T2|| : 4.5740 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 | | 0.969786 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053334 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.151508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7166 % Double Excitation Contribution : 97.2834 % ||T1||/||T2|| : 0.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.049687 | | 5 7 | 1 1 | 18 | | 0.117625 | | 5 7 | 2 1 | 19 | | 0.089256 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.340238 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.908075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.032964 Printed all double excitations greater than 0.197265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0204 % Double Excitation Contribution : 8.9796 % ||T1||/||T2|| : 3.1838 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 | | 0.938389 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.072196 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.063487 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.108164 | | 1 5 3 5 | 5 4 1 2 | 12 29 | 656 | -0.060938 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.095820 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.098839 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.118141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190809 Printed all double excitations greater than 0.059932 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= 1.331707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313884 8.541230 2 1.197236 32.578458 3 1.331722 36.237998 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.737546655111544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4400 % Double Excitation Contribution : 4.5600 % ||T1||/||T2|| : 4.5749 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 | | 0.969797 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053338 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.151453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7235 % Double Excitation Contribution : 97.2765 % ||T1||/||T2|| : 0.1673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.049721 | | 5 7 | 1 1 | 18 | | 0.117579 | | 5 7 | 2 1 | 19 | | 0.089661 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.340362 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.907986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.033006 Printed all double excitations greater than 0.197258 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0239 % Double Excitation Contribution : 8.9761 % ||T1||/||T2|| : 3.1845 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 | | 0.938408 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.072160 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.063449 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.108120 | | 1 5 3 5 | 5 4 1 2 | 12 29 | 656 | -0.060942 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.095793 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.099059 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.118066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190813 Printed all double excitations greater than 0.059920 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= 1.197236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313992 8.544155 2 1.200380 32.664015 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= 1.200380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313990 8.544101 2 1.200308 32.662043 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.868960587525748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4613 % Double Excitation Contribution : 4.5387 % ||T1||/||T2|| : 4.5862 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 | | 0.969914 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053304 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.150909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195409 Printed all double excitations greater than 0.042608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7958 % Double Excitation Contribution : 97.2042 % ||T1||/||T2|| : 0.1696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.049942 | | 5 7 | 1 1 | 18 | | 0.117096 | | 5 7 | 2 1 | 19 | | 0.093790 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.341805 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.907004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.033441 Printed all double excitations greater than 0.197184 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314627 8.561426 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314626 8.561417 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.754642318997440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5738 % Double Excitation Contribution : 4.4262 % ||T1||/||T2|| : 4.6468 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 | | 0.970535 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.053127 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.147970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195524 Printed all double excitations greater than 0.042077 ******************************************************************************* -------------------------- 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= 1.309352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539694049 6.9108590547 2 1.1593032297 31.5462456003 3 1.3006031467 35.3912119306 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.815299202998318 @@ 3 2 -197.909965378171592 @@ 3 3 -197.768665461174464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8752 % Double Excitation Contribution (+/-): 0.1668 % / 0.9580 % ||T1||/||T2|| : 9.3756 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 | | 0.985605 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.060782 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021212 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6795 % Double Excitation Contribution (+/-): 1.5761 % / 92.7444 % ||T1||/||T2|| : 0.2454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.105351 | | 1 3 | 3 1 | 10 | | -0.057709 | | 3 1 | 1 3 | 5 | | 0.059404 | | 5 7 | 1 1 | 18 | | 0.150459 | | 5 7 | 2 1 | 19 | | 0.112579 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.283851 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.902940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047663 Printed all double excitations greater than 0.194238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2407 % Double Excitation Contribution (+/-): 0.4209 % / 2.3384 % ||T1||/||T2|| : 5.9364 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 | | 0.955916 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.038069 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.038597 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.069814 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.041614 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.045390 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.043111 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.054628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.033222 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= 1.300603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253972 6.910942 2 1.159516 31.552039 3 1.300596 35.391026 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.768672310192585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8754 % Double Excitation Contribution (+/-): 0.1668 % / 0.9578 % ||T1||/||T2|| : 9.3765 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 | | 0.985607 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.060767 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6903 % Double Excitation Contribution (+/-): 1.5762 % / 92.7335 % ||T1||/||T2|| : 0.2456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.105391 | | 1 3 | 3 1 | 10 | | -0.057723 | | 3 1 | 1 3 | 5 | | 0.059390 | | 5 7 | 1 1 | 18 | | 0.150407 | | 5 7 | 2 1 | 19 | | 0.113051 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.283913 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.902857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047709 Printed all double excitations greater than 0.194226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2405 % Double Excitation Contribution (+/-): 0.4210 % / 2.3386 % ||T1||/||T2|| : 5.9362 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 | | 0.955916 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.038068 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.038594 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.069779 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.041621 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.045400 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.043187 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.054625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.033224 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= 1.159516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254064 6.913438 2 1.162814 31.641776 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= 1.162814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254064 6.913446 2 1.162740 31.639770 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.906528418887916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8803 % Double Excitation Contribution (+/-): 0.1665 % / 0.9531 % ||T1||/||T2|| : 9.3975 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 | | 0.985643 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.060516 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8643 % Double Excitation Contribution (+/-): 1.5735 % / 92.5622 % ||T1||/||T2|| : 0.2496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.105875 | | 1 3 | 3 1 | 10 | | -0.057724 | | 3 1 | 1 3 | 5 | | 0.059687 | | 5 7 | 1 1 | 18 | | 0.149372 | | 5 7 | 2 1 | 19 | | 0.120579 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.286571 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.900993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.048433 Printed all double excitations greater than 0.194047 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254590 6.927740 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254590 6.927741 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.814678819608730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9052 % Double Excitation Contribution (+/-): 0.1652 % / 0.9297 % ||T1||/||T2|| : 9.5046 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 | | 0.985824 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.059242 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020927 ******************************************************************************* -------------------------- 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= 1.532359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6233994584 16.9635621776 2 1.2053247689 32.7985553842 3 1.5295413159 41.6209364129 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.445869149554795 @@ 4 2 -197.863943839016599 @@ 4 3 -197.539727291976476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0753 % Double Excitation Contribution : 99.9247 % ||T1||/||T2|| : 0.0274 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 | | -0.017502 | | 6 7 | 2 1 | 13 | | -0.007046 | | 7 6 | 1 1 | 10 | | -0.017502 | | 7 6 | 2 1 | 11 | | -0.007046 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.946868 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.283251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.005487 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3671 % Double Excitation Contribution : 99.6329 % ||T1||/||T2|| : 0.0607 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 | | 0.037995 | | 3 2 | 1 1 | 4 | | 0.037995 | | 6 7 | 1 1 | 12 | | 0.017440 | | 7 6 | 1 1 | 10 | | 0.017440 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.278469 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.943486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.012117 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3628 % Double Excitation Contribution : 1.6372 % ||T1||/||T2|| : 7.7512 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 | | 0.349433 | | 3 2 | 1 1 | 4 | | -0.349433 | | 6 7 | 1 1 | 12 | | 0.608025 | | 7 6 | 1 1 | 10 | | -0.608025 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.038494 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.038494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025591 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= 1.529541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623493 16.966121 2 1.205480 32.802784 3 1.529543 41.620974 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.539725926261724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0753 % Double Excitation Contribution : 99.9247 % ||T1||/||T2|| : 0.0274 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 | | -0.017501 | | 6 7 | 2 1 | 13 | | -0.007046 | | 7 6 | 1 1 | 10 | | -0.017501 | | 7 6 | 2 1 | 11 | | -0.007046 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.946841 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.283340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.005487 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3673 % Double Excitation Contribution : 99.6327 % ||T1||/||T2|| : 0.0607 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 | | 0.038006 | | 3 2 | 1 1 | 4 | | 0.038006 | | 6 7 | 1 1 | 12 | | 0.017445 | | 7 6 | 1 1 | 10 | | 0.017445 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.278554 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.943454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.012121 Printed all double excitations greater than 0.199632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3628 % Double Excitation Contribution : 1.6372 % ||T1||/||T2|| : 7.7512 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 | | 0.349433 | | 3 2 | 1 1 | 4 | | -0.349433 | | 6 7 | 1 1 | 12 | | 0.608025 | | 7 6 | 1 1 | 10 | | -0.608025 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.038494 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.038494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025591 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= 1.205480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633404 17.235800 2 1.221739 33.245200 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= 1.221739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632945 17.223313 2 1.220992 33.224888 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= 1.220992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632966 17.223889 2 1.221027 33.225826 Converged root to diff. -0.000034 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.848241948265667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0773 % Double Excitation Contribution : 99.9227 % ||T1||/||T2|| : 0.0278 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 | | -0.017764 | | 6 7 | 2 1 | 13 | | -0.007040 | | 7 6 | 1 1 | 10 | | -0.017764 | | 7 6 | 2 1 | 11 | | -0.007040 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.944113 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.291983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.005561 Printed all double excitations greater than 0.199923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4188 % Double Excitation Contribution : 99.5812 % ||T1||/||T2|| : 0.0648 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 | | 0.040307 | | 3 2 | 1 1 | 4 | | 0.040307 | | 6 7 | 1 1 | 12 | | 0.019499 | | 7 6 | 1 1 | 10 | | 0.019499 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.286316 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.940123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.012942 Printed all double excitations greater than 0.199581 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.632966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647542 17.620526 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647224 17.611874 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647231 17.612064 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.422037142869613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0804 % Double Excitation Contribution : 99.9196 % ||T1||/||T2|| : 0.0284 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 | | -0.018148 | | 6 7 | 2 1 | 13 | | -0.007035 | | 7 6 | 1 1 | 10 | | -0.018148 | | 7 6 | 2 1 | 11 | | -0.007035 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.940284 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.303684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.005671 Printed all double excitations greater than 0.199920 ******************************************************************************* -------------------------- 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= 1.474089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5929350674 16.1345839301 2 1.1387569078 30.9871517388 3 1.4708701100 40.0244116860 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.476333540530135 @@ 4 2 -197.930511700152238 @@ 4 3 -197.598398497916349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2868 % Double Excitation Contribution (+/-): 0.0752 % / 99.6379 % ||T1||/||T2|| : 0.0536 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 | | 0.034508 | | 6 7 | 2 1 | 13 | | 0.014296 | | 7 6 | 1 1 | 10 | | -0.034508 | | 7 6 | 2 1 | 11 | | -0.014296 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963403 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.213533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.010711 Printed all double excitations greater than 0.199713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1081 % Double Excitation Contribution (+/-): 0.0905 % / 98.8014 % ||T1||/||T2|| : 0.1059 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 | | 0.067553 | | 3 2 | 1 1 | 4 | | -0.067553 | | 6 7 | 1 1 | 12 | | 0.025471 | | 7 6 | 1 1 | 10 | | -0.025471 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.208672 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.957640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.021053 Printed all double excitations greater than 0.198889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5443 % Double Excitation Contribution (+/-): 0.0734 % / 0.3822 % ||T1||/||T2|| : 14.7804 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 | | 0.412775 | | 3 2 | 1 1 | 4 | | 0.412775 | | 6 7 | 1 1 | 12 | | 0.572025 | | 7 6 | 1 1 | 10 | | 0.572025 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.015150 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.015150 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014942 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013501 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= 1.470870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593054 16.137809 2 1.138923 30.991675 3 1.470872 40.024463 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.598396597810392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2869 % Double Excitation Contribution (+/-): 0.0753 % / 99.6378 % ||T1||/||T2|| : 0.0536 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 | | 0.034513 | | 6 7 | 2 1 | 13 | | 0.014296 | | 7 6 | 1 1 | 10 | | -0.034513 | | 7 6 | 2 1 | 11 | | -0.014296 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.963374 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.213657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.010713 Printed all double excitations greater than 0.199713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1092 % Double Excitation Contribution (+/-): 0.0905 % / 98.8004 % ||T1||/||T2|| : 0.1059 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 | | 0.067581 | | 3 2 | 1 1 | 4 | | -0.067581 | | 6 7 | 1 1 | 12 | | 0.025498 | | 7 6 | 1 1 | 10 | | -0.025498 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.208786 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.957602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.021063 Printed all double excitations greater than 0.198888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5443 % Double Excitation Contribution (+/-): 0.0734 % / 0.3822 % ||T1||/||T2|| : 14.7804 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 | | 0.412775 | | 3 2 | 1 1 | 4 | | 0.412775 | | 6 7 | 1 1 | 12 | | 0.572025 | | 7 6 | 1 1 | 10 | | 0.572025 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.015150 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.015150 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.014942 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.014942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199544 Printed all double excitations greater than 0.013501 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= 1.138923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604213 16.441471 2 1.154598 31.418215 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= 1.154598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603730 16.428319 2 1.153921 31.399780 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= 1.153921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603751 16.428888 2 1.153950 31.400570 Converged root to diff. -0.000029 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.915318857922813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2963 % Double Excitation Contribution (+/-): 0.0753 % / 99.6284 % ||T1||/||T2|| : 0.0545 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 | | 0.035151 | | 6 7 | 2 1 | 13 | | 0.014297 | | 7 6 | 1 1 | 10 | | -0.035151 | | 7 6 | 2 1 | 11 | | -0.014297 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.960735 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.224439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.010887 Printed all double excitations greater than 0.199703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2484 % Double Excitation Contribution (+/-): 0.0905 % / 98.6612 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.071255 | | 3 2 | 1 1 | 4 | | -0.071255 | | 6 7 | 1 1 | 12 | | 0.028836 | | 7 6 | 1 1 | 10 | | -0.028836 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.218559 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.954020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.022346 Printed all double excitations greater than 0.198748 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.603751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618684 16.835260 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618326 16.825520 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618335 16.825753 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.450933535035773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3091 % Double Excitation Contribution (+/-): 0.0753 % / 99.6156 % ||T1||/||T2|| : 0.0557 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 | | 0.036000 | | 6 7 | 2 1 | 13 | | 0.014301 | | 7 6 | 1 1 | 10 | | -0.036000 | | 7 6 | 2 1 | 11 | | -0.014301 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.957248 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.237941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.011120 Printed all double excitations greater than 0.199691 ******************************************************************************* -------------------------- 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= 1.298042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7432772214 20.2256020447 2 1.0835189188 29.4840495971 3 1.1250246471 30.6134779192 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.325991386561611 @@ 5 2 -197.985749689153465 @@ 5 3 -197.944243960765164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6599 % Double Excitation Contribution : 4.3401 % ||T1||/||T2|| : 4.6948 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 | | 0.950094 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.143586 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195612 Printed all double excitations greater than 0.041666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4122 % Double Excitation Contribution : 99.5878 % ||T1||/||T2|| : 0.0643 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 | | -0.039944 | | 3 7 | 1 1 | 35 | | 0.039944 | | 6 2 | 1 1 | 19 | | -0.019558 | | 7 3 | 1 1 | 21 | | 0.019558 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.694221 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.694221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.012841 Printed all double excitations greater than 0.199587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7978 % Double Excitation Contribution : 93.2022 % ||T1||/||T2|| : 0.2701 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 | | -0.060004 | | 3 7 | 1 1 | 35 | | -0.060004 | | 5 1 | 1 2 | 7 | | 0.241317 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.660432 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.660432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.052145 Printed all double excitations greater than 0.193083 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= 1.125025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743899 20.242514 2 1.092989 29.741733 3 1.133199 30.835923 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= 1.133199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743871 20.241768 2 1.092562 29.730136 3 1.132832 30.825918 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= 1.132832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743873 20.241802 2 1.092582 29.730660 3 1.132848 30.826369 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.936420355588922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6744 % Double Excitation Contribution : 4.3256 % ||T1||/||T2|| : 4.7030 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 | | 0.950040 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.143279 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195627 Printed all double excitations greater than 0.041596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4476 % Double Excitation Contribution : 99.5524 % ||T1||/||T2|| : 0.0671 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 | | -0.041855 | | 3 7 | 1 1 | 35 | | 0.041855 | | 6 2 | 1 1 | 19 | | -0.020063 | | 7 3 | 1 1 | 21 | | 0.020063 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.693802 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.693802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.013381 Printed all double excitations greater than 0.199552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0531 % Double Excitation Contribution : 92.9469 % ||T1||/||T2|| : 0.2755 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 | | -0.061851 | | 3 7 | 1 1 | 35 | | -0.061851 | | 5 1 | 1 2 | 7 | | 0.245608 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.659202 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.659202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.053115 Printed all double excitations greater than 0.192818 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= 1.092582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744010 20.245535 2 1.094662 29.787270 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= 1.094662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744003 20.245349 2 1.094556 29.784376 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= 1.094556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744003 20.245359 2 1.094561 29.784524 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.974707452735686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6765 % Double Excitation Contribution : 4.3235 % ||T1||/||T2|| : 4.7042 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 | | 0.950029 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.143231 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195629 Printed all double excitations greater than 0.041586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4544 % Double Excitation Contribution : 99.5456 % ||T1||/||T2|| : 0.0676 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 | | -0.042209 | | 3 7 | 1 1 | 35 | | 0.042209 | | 6 2 | 1 1 | 19 | | -0.020162 | | 7 3 | 1 1 | 21 | | 0.020162 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.693716 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.693716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.013481 Printed all double excitations greater than 0.199545 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744003 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745090 20.274940 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745087 20.274858 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.324181245783990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7037 % Double Excitation Contribution : 4.2963 % ||T1||/||T2|| : 4.7197 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 | | 0.949940 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.142632 | | 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.044125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041455 ******************************************************************************* -------------------------- 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= 0.872284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4860857529 13.2270661811 2 0.7653776872 20.8269863108 3 0.7692288018 20.9317804705 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.583182855013433 @@ 5 2 -198.303890920761745 @@ 5 3 -198.300039806137448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4573 % Double Excitation Contribution (+/-): 0.1085 % / 0.4342 % ||T1||/||T2|| : 13.5377 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 | | 0.986045 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017479 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4174 % Double Excitation Contribution (+/-): 0.0775 % / 99.5050 % ||T1||/||T2|| : 0.0647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.037345 | | 3 7 | 1 1 | 35 | | -0.037345 | | 6 2 | 1 1 | 19 | | -0.021364 | | 7 3 | 1 1 | 21 | | 0.021364 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698109 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.012922 Printed all double excitations greater than 0.199582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7928 % Double Excitation Contribution (+/-): 0.0760 % / 99.1313 % ||T1||/||T2|| : 0.0894 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 | | -0.040196 | | 3 7 | 1 1 | 35 | | -0.040196 | | 5 1 | 1 2 | 7 | | -0.035337 | | 5 1 | 1 3 | 13 | | -0.046148 | | 6 2 | 1 1 | 19 | | 0.019848 | | 7 3 | 1 1 | 21 | | 0.019848 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.696677 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.696677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.017807 Printed all double excitations greater than 0.199206 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= 0.769229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486191 13.229942 2 0.767106 20.874017 3 0.770943 20.978430 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= 0.770943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486190 13.229904 2 0.767078 20.873251 3 0.770915 20.977671 Converged root to diff. 0.000028 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.298353343899407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4579 % Double Excitation Contribution (+/-): 0.1084 % / 0.4337 % ||T1||/||T2|| : 13.5447 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 | | 0.986051 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017468 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4198 % Double Excitation Contribution (+/-): 0.0775 % / 99.5028 % ||T1||/||T2|| : 0.0649 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 | | 0.037477 | | 3 7 | 1 1 | 35 | | -0.037477 | | 6 2 | 1 1 | 19 | | -0.021404 | | 7 3 | 1 1 | 21 | | 0.021404 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698107 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.012958 Printed all double excitations greater than 0.199580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7941 % Double Excitation Contribution (+/-): 0.0759 % / 99.1300 % ||T1||/||T2|| : 0.0895 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 | | -0.040334 | | 3 7 | 1 1 | 35 | | -0.040334 | | 5 1 | 1 2 | 7 | | -0.035502 | | 5 1 | 1 3 | 13 | | -0.045892 | | 6 2 | 1 1 | 19 | | 0.019883 | | 7 3 | 1 1 | 21 | | 0.019883 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.696677 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.696677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.017822 Printed all double excitations greater than 0.199204 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= 0.767078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486193 13.229990 2 0.767141 20.874977 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.302127297275547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4579 % Double Excitation Contribution (+/-): 0.1084 % / 0.4337 % ||T1||/||T2|| : 13.5447 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 | | 0.986051 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017468 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4198 % Double Excitation Contribution (+/-): 0.0775 % / 99.5028 % ||T1||/||T2|| : 0.0649 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 | | 0.037477 | | 3 7 | 1 1 | 35 | | -0.037477 | | 6 2 | 1 1 | 19 | | -0.021404 | | 7 3 | 1 1 | 21 | | 0.021404 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698107 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.698107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.012958 Printed all double excitations greater than 0.199580 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486461 13.237279 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486461 13.237274 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.582807730105088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4593 % Double Excitation Contribution (+/-): 0.1083 % / 0.4324 % ||T1||/||T2|| : 13.5625 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 | | 0.986063 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.017434 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.017037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014707 ******************************************************************************* -------------------------- 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= 1.501307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5211649435 14.1816195134 2 1.0128850478 27.5620041963 3 1.4932051180 40.6321781712 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.548103664447353 @@ 6 2 -198.056383560107832 @@ 6 3 -197.576063489874997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0264 % Double Excitation Contribution : 11.9736 % ||T1||/||T2|| : 2.7114 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 | | 0.931569 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080514 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.296357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187645 Printed all double excitations greater than 0.069206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1466 % Double Excitation Contribution : 91.8534 % ||T1||/||T2|| : 0.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.058322 | | 5 2 | 1 1 | 7 | | 0.271822 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.926833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057084 Printed all double excitations greater than 0.191680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9658 % Double Excitation Contribution : 10.0342 % ||T1||/||T2|| : 2.9943 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 | | 0.809250 | | 1 6 | 2 1 | 19 | | -0.251276 | | 5 2 | 2 1 | 8 | | -0.424178 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.067360 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.121951 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.168913 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.081831 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.068177 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.090814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189701 Printed all double excitations greater than 0.063354 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= 1.493205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521179 14.181998 2 1.013109 27.568090 3 1.493229 40.632822 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.576039845721908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0349 % Double Excitation Contribution : 11.9651 % ||T1||/||T2|| : 2.7125 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 | | 0.931613 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080516 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.296217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187654 Printed all double excitations greater than 0.069181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1444 % Double Excitation Contribution : 91.8556 % ||T1||/||T2|| : 0.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.058341 | | 5 2 | 1 1 | 7 | | 0.271772 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.926832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057077 Printed all double excitations greater than 0.191683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9693 % Double Excitation Contribution : 10.0307 % ||T1||/||T2|| : 2.9949 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 | | 0.809276 | | 1 6 | 2 1 | 19 | | -0.251287 | | 5 2 | 2 1 | 8 | | -0.424162 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.067341 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.121920 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.168880 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.081812 | | 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.068172 | | 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.090799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189704 Printed all double excitations greater than 0.063343 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= 1.013109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521964 14.203368 2 1.024983 27.891210 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= 1.024983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521947 14.202899 2 1.024720 27.884041 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= 1.024720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521947 14.202909 2 1.024726 27.884202 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.044542991500862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4758 % Double Excitation Contribution : 11.5242 % ||T1||/||T2|| : 2.7708 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 | | 0.933990 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.080215 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.289220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.188123 Printed all double excitations greater than 0.067895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0282 % Double Excitation Contribution : 91.9718 % ||T1||/||T2|| : 0.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.059182 | | 5 2 | 1 1 | 7 | | 0.268967 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.926564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.056668 Printed all double excitations greater than 0.191804 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522666 14.222476 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522666 14.222453 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.546603076028958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8373 % Double Excitation Contribution : 11.1627 % ||T1||/||T2|| : 2.8211 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 | | 0.935932 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.079950 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.283357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066821 ******************************************************************************* -------------------------- 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= 1.445045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4861060210 13.2276177035 2 0.9366264802 25.4869030143 3 1.4397758819 39.1782946991 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.583162586939750 @@ 6 2 -198.132642127700649 @@ 6 3 -197.629492725994822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8362 % Double Excitation Contribution (+/-): 0.1454 % / 2.0184 % ||T1||/||T2|| : 6.7242 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 | | 0.980599 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.116935 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5992 % Double Excitation Contribution (+/-): 1.3232 % / 83.0776 % ||T1||/||T2|| : 0.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.120579 | | 5 2 | 1 1 | 7 | | 0.362274 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.886051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.078992 Printed all double excitations greater than 0.183740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.1866 % / 1.3065 % ||T1||/||T2|| : 8.1227 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 | | 0.827174 | | 5 2 | 2 1 | 8 | | -0.523251 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.039383 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.052807 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.030458 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.029977 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 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= 1.439776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486109 13.227705 2 0.936783 25.491169 3 1.439779 39.178371 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.629489934583063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8372 % Double Excitation Contribution (+/-): 0.1454 % / 2.0173 % ||T1||/||T2|| : 6.7259 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 | | 0.980605 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.116891 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5979 % Double Excitation Contribution (+/-): 1.3234 % / 83.0787 % ||T1||/||T2|| : 0.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.120604 | | 5 2 | 1 1 | 7 | | 0.362237 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.886049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.078988 Printed all double excitations greater than 0.183741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.1866 % / 1.3065 % ||T1||/||T2|| : 8.1227 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 | | 0.827174 | | 5 2 | 2 1 | 8 | | -0.523251 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.039382 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.052807 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.030459 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.029977 | | 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 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= 0.936783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486585 13.240643 2 0.949997 25.850725 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= 0.949997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486578 13.240460 2 0.949688 25.842320 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= 0.949688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486578 13.240461 2 0.949695 25.842513 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.119573685871075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9242 % Double Excitation Contribution (+/-): 0.1452 % / 1.9306 % ||T1||/||T2|| : 6.8683 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 | | 0.981091 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.113398 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4830 % Double Excitation Contribution (+/-): 1.3400 % / 83.1770 % ||T1||/||T2|| : 0.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.123132 | | 5 2 | 1 1 | 7 | | 0.358801 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.885618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.078697 Printed all double excitations greater than 0.183866 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486972 13.251170 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486972 13.251175 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 -198.582296869758494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9857 % Double Excitation Contribution (+/-): 0.1452 % / 1.8691 % ||T1||/||T2|| : 6.9746 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 | | 0.981438 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.110862 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.031035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028385 ******************************************************************************* -------------------------- 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= 1.501307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5211649435 14.1816195134 2 1.0128850478 27.5620041963 3 1.4932051180 40.6321781712 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.548103664447353 @@ 7 2 -198.056383560107804 @@ 7 3 -197.576063489874997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0264 % Double Excitation Contribution : 11.9736 % ||T1||/||T2|| : 2.7114 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 | | 0.931569 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080514 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.296357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187645 Printed all double excitations greater than 0.069206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1466 % Double Excitation Contribution : 91.8534 % ||T1||/||T2|| : 0.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.058322 | | 5 3 | 1 1 | 8 | | 0.271822 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.926833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057084 Printed all double excitations greater than 0.191680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9658 % Double Excitation Contribution : 10.0342 % ||T1||/||T2|| : 2.9943 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 | | 0.809250 | | 1 7 | 2 1 | 20 | | -0.251276 | | 5 3 | 2 1 | 9 | | -0.424178 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.067360 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.121951 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.168913 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.081831 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.068177 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.090814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189701 Printed all double excitations greater than 0.063354 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= 1.493205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521179 14.181998 2 1.013109 27.568090 3 1.493229 40.632822 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.576039845721908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0349 % Double Excitation Contribution : 11.9651 % ||T1||/||T2|| : 2.7125 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 | | 0.931613 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080516 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.296217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187654 Printed all double excitations greater than 0.069181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1444 % Double Excitation Contribution : 91.8556 % ||T1||/||T2|| : 0.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.058341 | | 5 3 | 1 1 | 8 | | 0.271772 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.926832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057077 Printed all double excitations greater than 0.191683 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9693 % Double Excitation Contribution : 10.0307 % ||T1||/||T2|| : 2.9949 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 | | 0.809276 | | 1 7 | 2 1 | 20 | | -0.251287 | | 5 3 | 2 1 | 9 | | -0.424162 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.067341 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.121920 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.168880 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.081812 | | 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.068172 | | 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.090799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189704 Printed all double excitations greater than 0.063343 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= 1.013109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521964 14.203368 2 1.024983 27.891210 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= 1.024983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521947 14.202899 2 1.024720 27.884041 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= 1.024720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521947 14.202909 2 1.024726 27.884202 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.044542991500862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4758 % Double Excitation Contribution : 11.5242 % ||T1||/||T2|| : 2.7708 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 | | 0.933990 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.080215 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.289220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.188123 Printed all double excitations greater than 0.067895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0282 % Double Excitation Contribution : 91.9718 % ||T1||/||T2|| : 0.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.059182 | | 5 3 | 1 1 | 8 | | 0.268967 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.926564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.056668 Printed all double excitations greater than 0.191804 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522666 14.222476 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522666 14.222453 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.546603076028958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8373 % Double Excitation Contribution : 11.1627 % ||T1||/||T2|| : 2.8211 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 | | 0.935932 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.079950 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.283357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.188507 Printed all double excitations greater than 0.066821 ******************************************************************************* -------------------------- 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= 1.445045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4861060210 13.2276177035 2 0.9366264802 25.4869030143 3 1.4397758819 39.1782946991 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.583162586939750 @@ 7 2 -198.132642127700649 @@ 7 3 -197.629492725994794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8362 % Double Excitation Contribution (+/-): 0.1454 % / 2.0184 % ||T1||/||T2|| : 6.7242 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 | | 0.980599 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.116935 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5992 % Double Excitation Contribution (+/-): 1.3232 % / 83.0776 % ||T1||/||T2|| : 0.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.120579 | | 5 3 | 1 1 | 8 | | 0.362274 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.886051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.078992 Printed all double excitations greater than 0.183740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.1866 % / 1.3065 % ||T1||/||T2|| : 8.1227 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 | | 0.827174 | | 5 3 | 2 1 | 9 | | -0.523251 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.039383 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.052807 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.030458 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.029977 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 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= 1.439776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486109 13.227705 2 0.936783 25.491169 3 1.439779 39.178371 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.629489934583063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8372 % Double Excitation Contribution (+/-): 0.1454 % / 2.0173 % ||T1||/||T2|| : 6.7259 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 | | 0.980605 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.116891 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5979 % Double Excitation Contribution (+/-): 1.3234 % / 83.0787 % ||T1||/||T2|| : 0.4299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.120604 | | 5 3 | 1 1 | 8 | | 0.362237 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.886049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.078988 Printed all double excitations greater than 0.183741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5070 % Double Excitation Contribution (+/-): 0.1866 % / 1.3065 % ||T1||/||T2|| : 8.1227 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 | | 0.827174 | | 5 3 | 2 1 | 9 | | -0.523251 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.039382 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.052807 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.030459 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.029977 | | 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.028422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198501 Printed all double excitations greater than 0.024438 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= 0.936783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486585 13.240643 2 0.949997 25.850725 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= 0.949997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486578 13.240460 2 0.949688 25.842320 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= 0.949688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486578 13.240461 2 0.949695 25.842513 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.119573685871075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9242 % Double Excitation Contribution (+/-): 0.1452 % / 1.9306 % ||T1||/||T2|| : 6.8683 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 | | 0.981091 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.113398 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4830 % Double Excitation Contribution (+/-): 1.3400 % / 83.1770 % ||T1||/||T2|| : 0.4280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.123132 | | 5 3 | 1 1 | 8 | | 0.358801 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.885618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.078697 Printed all double excitations greater than 0.183866 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486972 13.251170 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486972 13.251175 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 -198.582296869758494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9857 % Double Excitation Contribution (+/-): 0.1452 % / 1.8691 % ||T1||/||T2|| : 6.9746 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 | | 0.981438 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.110862 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.031035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028385 ******************************************************************************* -------------------------- 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= 1.383390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7507682642 20.4294436892 2 1.0784765702 29.3468403138 3 1.3822178876 37.6120620016 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.318500343735366 @@ 8 2 -197.990792037687385 @@ 8 3 -197.687050720304427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0977 % Double Excitation Contribution : 99.9023 % ||T1||/||T2|| : 0.0313 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 | | -0.017790 | | 3 6 | 1 1 | 10 | | 0.017790 | | 6 3 | 1 1 | 6 | | 0.010741 | | 7 2 | 1 1 | 4 | | -0.010741 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699464 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.006251 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3944 % Double Excitation Contribution : 99.6056 % ||T1||/||T2|| : 0.0629 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 | | -0.038950 | | 3 6 | 1 1 | 10 | | -0.038950 | | 6 3 | 1 1 | 6 | | -0.019291 | | 7 2 | 1 1 | 4 | | -0.019291 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.694444 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.694444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.012561 Printed all double excitations greater than 0.199605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8259 % Double Excitation Contribution : 3.1741 % ||T1||/||T2|| : 5.5231 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 | | -0.688354 | | 3 6 | 1 1 | 10 | | 0.688354 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.068072 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.068072 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.046216 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.046216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035632 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= 1.382218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750793 20.430110 2 1.078548 29.348777 3 1.382217 37.612041 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.687051509925794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0977 % Double Excitation Contribution : 99.9023 % ||T1||/||T2|| : 0.0313 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 | | -0.017791 | | 3 6 | 1 1 | 10 | | 0.017791 | | 6 3 | 1 1 | 6 | | 0.010741 | | 7 2 | 1 1 | 4 | | -0.010741 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699464 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.006251 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3944 % Double Excitation Contribution : 99.6056 % ||T1||/||T2|| : 0.0629 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 | | -0.038950 | | 3 6 | 1 1 | 10 | | -0.038950 | | 6 3 | 1 1 | 6 | | -0.019291 | | 7 2 | 1 1 | 4 | | -0.019291 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.694444 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.694444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.012561 Printed all double excitations greater than 0.199605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8259 % Double Excitation Contribution : 3.1741 % ||T1||/||T2|| : 5.5231 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 | | -0.688354 | | 3 6 | 1 1 | 10 | | 0.688354 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.068072 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.068072 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.046216 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.046216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035632 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= 1.078548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756771 20.592780 2 1.095377 29.806712 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= 1.095377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756457 20.584238 2 1.094519 29.783384 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= 1.094519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756473 20.584675 2 1.094563 29.784580 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.974705413023116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1000 % Double Excitation Contribution : 99.9000 % ||T1||/||T2|| : 0.0316 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 | | -0.018064 | | 3 6 | 1 1 | 10 | | 0.018064 | | 6 3 | 1 1 | 6 | | 0.010811 | | 7 2 | 1 1 | 4 | | -0.010811 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699475 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006324 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4549 % Double Excitation Contribution : 99.5451 % ||T1||/||T2|| : 0.0676 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 | | -0.042244 | | 3 6 | 1 1 | 10 | | -0.042244 | | 6 3 | 1 1 | 6 | | -0.020157 | | 7 2 | 1 1 | 4 | | -0.020157 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.693718 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.693718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.013490 Printed all double excitations greater than 0.199545 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762425 20.746641 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762326 20.743951 Converged root to diff. 0.000099 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.306942425794745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1023 % Double Excitation Contribution : 99.8977 % ||T1||/||T2|| : 0.0320 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 | | -0.018332 | | 3 6 | 1 1 | 10 | | 0.018332 | | 6 3 | 1 1 | 6 | | 0.010888 | | 7 2 | 1 1 | 4 | | -0.010888 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.699486 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006397 Printed all double excitations greater than 0.199898 ******************************************************************************* -------------------------- 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= 1.340558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7566640746 20.5898768510 2 0.9865971617 26.8466744263 3 1.3390686249 36.4379108365 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.312604533342864 @@ 8 2 -198.082671446253670 @@ 8 3 -197.730199982980992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4028 % Double Excitation Contribution (+/-): 0.0779 % / 99.5193 % ||T1||/||T2|| : 0.0636 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 | | -0.036491 | | 3 6 | 1 1 | 10 | | -0.036491 | | 6 3 | 1 1 | 6 | | 0.021164 | | 7 2 | 1 1 | 4 | | 0.021164 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698131 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.012694 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0359 % Double Excitation Contribution (+/-): 0.0917 % / 98.8724 % ||T1||/||T2|| : 0.1023 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 | | -0.061027 | | 3 6 | 1 1 | 10 | | 0.061027 | | 6 3 | 1 1 | 6 | | -0.033886 | | 7 2 | 1 1 | 4 | | 0.033886 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.692248 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.692248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.020355 Printed all double excitations greater than 0.198961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2994 % / 0.7068 % ||T1||/||T2|| : 9.9189 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 | | 0.688505 | | 3 6 | 1 1 | 10 | | 0.688505 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.032219 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.032219 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026656 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 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= 1.339069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756694 20.590696 2 0.986688 26.849148 3 1.339067 36.437873 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.730201384201280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4029 % Double Excitation Contribution (+/-): 0.0779 % / 99.5192 % ||T1||/||T2|| : 0.0636 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 | | -0.036494 | | 3 6 | 1 1 | 10 | | -0.036494 | | 6 3 | 1 1 | 6 | | 0.021164 | | 7 2 | 1 1 | 4 | | 0.021164 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698131 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.012695 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0359 % Double Excitation Contribution (+/-): 0.0917 % / 98.8724 % ||T1||/||T2|| : 0.1023 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 | | -0.061027 | | 3 6 | 1 1 | 10 | | 0.061027 | | 6 3 | 1 1 | 6 | | -0.033886 | | 7 2 | 1 1 | 4 | | 0.033886 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.692248 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.692248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.020355 Printed all double excitations greater than 0.198961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2994 % / 0.7068 % ||T1||/||T2|| : 9.9189 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 | | 0.688505 | | 3 6 | 1 1 | 10 | | 0.688505 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.032219 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.032219 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026656 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 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= 0.986688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.763383 20.772715 2 1.006308 27.383043 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= 1.006308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.763032 20.763165 2 1.005318 27.356082 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= 1.005318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.763050 20.763646 2 1.005367 27.357435 Converged root to diff. -0.000050 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.063901340220923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4135 % Double Excitation Contribution (+/-): 0.0776 % / 99.5089 % ||T1||/||T2|| : 0.0644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.037115 | | 3 6 | 1 1 | 10 | | -0.037115 | | 6 3 | 1 1 | 6 | | 0.021312 | | 7 2 | 1 1 | 4 | | 0.021312 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698117 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.012860 Printed all double excitations greater than 0.199586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1947 % Double Excitation Contribution (+/-): 0.0920 % / 98.7132 % ||T1||/||T2|| : 0.1100 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 | | -0.066336 | | 3 6 | 1 1 | 10 | | 0.066336 | | 6 3 | 1 1 | 6 | | -0.035534 | | 7 2 | 1 1 | 4 | | 0.035534 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.691097 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.691097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.021861 Printed all double excitations greater than 0.198802 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.763050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767210 20.876834 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767210 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767141 20.874980 Converged root to diff. 0.000068 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.302127201001667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4203 % Double Excitation Contribution (+/-): 0.0775 % / 99.5023 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.037502 | | 3 6 | 1 1 | 10 | | -0.037502 | | 6 3 | 1 1 | 6 | | 0.021413 | | 7 2 | 1 1 | 4 | | 0.021413 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.698107 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.698107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.012965 Printed all double excitations greater than 0.199579 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6712747822 Total MP2 energy: -199.0557965770 Total CC2 energy: -199.0585374354 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1340620 | 30.85940 | 248897.830 | 94.80 | | ^1Ag | 2 | 1.5489235 | 42.14835 | 339949.416 | 97.92 | | ^1Ag | 3 | 1.6028655 | 43.61619 | 351788.314 | 93.31 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0341957 | 28.14190 | 226979.711 | 99.08 | | ^3Ag | 2 | 1.4003028 | 38.10418 | 307330.946 | 99.79 | | ^3Ag | 3 | 1.4805245 | 40.28712 | 324937.567 | 99.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3179600 | 8.65213 | 69784.161 | 97.25 | | ^1B3u | 2 | 1.3376833 | 36.40021 | 293587.545 | 95.79 | | ^1B3u | 3 | 1.6800935 | 45.71767 | 368737.904 | 97.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2574942 | 7.00677 | 56513.434 | 99.18 | | ^3B3u | 2 | 1.3093202 | 35.62841 | 287362.557 | 98.64 | | ^3B3u | 3 | 1.6548437 | 45.03059 | 363196.216 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3179600 | 8.65213 | 69784.161 | 97.25 | | ^1B2u | 2 | 1.3376833 | 36.40021 | 293587.545 | 95.79 | | ^1B2u | 3 | 1.6800935 | 45.71767 | 368737.904 | 97.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2574942 | 7.00677 | 56513.434 | 99.18 | | ^3B2u | 2 | 1.3093202 | 35.62841 | 287362.557 | 98.64 | | ^3B2u | 3 | 1.6548437 | 45.03059 | 363196.216 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5363008 | 41.80487 | 337179.040 | 98.53 | | ^1B1g | 2 | 1.5489237 | 42.14836 | 339949.453 | 97.49 | | ^1B1g | 3 | 1.6250886 | 44.22091 | 356665.727 | 94.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4805248 | 40.28713 | 324937.628 | 99.68 | | ^3B1g | 2 | 1.5360461 | 41.79794 | 337123.149 | 99.30 | | ^3B1g | 3 | 1.6147701 | 43.94013 | 354401.061 | 97.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7564155 | 20.58311 | 166014.013 | 97.34 | | ^1B1u | 2 | 1.3873065 | 37.75053 | 304478.570 | 97.15 | | ^1B1u | 3 | 1.4577011 | 39.66606 | 319928.405 | 94.39 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4943705 | 13.45251 | 108501.791 | 99.57 | | ^3B1u | 2 | 1.2701732 | 34.56317 | 278770.784 | 99.35 | | ^3B1u | 3 | 1.3390894 | 36.43848 | 293896.141 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5439721 | 14.80223 | 119388.069 | 96.05 | | ^1B2g | 2 | 1.5104448 | 41.10130 | 331504.323 | 97.74 | | ^1B2g | 3 | 1.5890788 | 43.24103 | 348762.482 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4962746 | 13.50432 | 108919.679 | 99.00 | | ^3B2g | 2 | 1.4554431 | 39.60462 | 319432.825 | 99.37 | | ^3B2g | 3 | 1.5809269 | 43.01921 | 346973.353 | 97.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5439721 | 14.80223 | 119388.069 | 96.05 | | ^1B3g | 2 | 1.5104448 | 41.10130 | 331504.323 | 97.74 | | ^1B3g | 3 | 1.5890788 | 43.24103 | 348762.482 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4962746 | 13.50432 | 108919.679 | 99.00 | | ^3B3g | 2 | 1.4554431 | 39.60462 | 319432.825 | 99.37 | | ^3B3g | 3 | 1.5809269 | 43.01921 | 346973.353 | 97.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3798667 | 37.54808 | 302845.723 | 97.33 | | ^1Au | 2 | 1.3873066 | 37.75053 | 304478.592 | 97.15 | | ^1Au | 3 | 1.7809733 | 48.46275 | 390878.453 | 94.78 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3390896 | 36.43848 | 293896.199 | 99.09 | | ^3Au | 2 | 1.3801412 | 37.55555 | 302905.989 | 98.88 | | ^3Au | 3 | 1.7580394 | 47.83869 | 385845.057 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9244754669 2 ^1Ag -197.5096139139 3 ^1Ag -197.4556719253 1 ^3Ag -198.0243417674 2 ^3Ag -197.6582345991 3 ^3Ag -197.5780129300 1 ^1B3u -198.7405773988 2 ^1B3u -197.7208541429 3 ^1B3u -197.3784439106 1 ^3B3u -198.8010432808 2 ^3B3u -197.7492172735 3 ^3B3u -197.4036936972 1 ^1B2u -198.7405773988 2 ^1B2u -197.7208541429 3 ^1B2u -197.3784439106 1 ^3B2u -198.8010432808 2 ^3B2u -197.7492172735 3 ^3B2u -197.4036936972 1 ^1B1g -197.5222366756 2 ^1B1g -197.5096137429 3 ^1B1g -197.4334487970 1 ^3B1g -197.5780126514 2 ^3B1g -197.5224913309 3 ^3B1g -197.4437673726 1 ^1B1u -198.3021219281 2 ^1B1u -197.6712309787 3 ^1B1u -197.6008363506 1 ^3B1u -198.5641668947 2 ^3B1u -197.7883642732 3 ^3B1u -197.7194480758 1 ^1B2g -198.5145653638 2 ^1B2g -197.5480925892 3 ^1B2g -197.4694586301 1 ^3B2g -198.5622628595 2 ^3B2g -197.6030943812 3 ^3B2g -197.4776105025 1 ^1B3g -198.5145653638 2 ^1B3g -197.5480925892 3 ^1B3g -197.4694586301 1 ^3B3g -198.5622628595 2 ^3B3g -197.6030943812 3 ^3B3g -197.4776105025 1 ^1Au -197.6786707801 2 ^1Au -197.6712308807 3 ^1Au -197.2775641461 1 ^3Au -197.7194478095 2 ^3Au -197.6783961887 3 ^3Au -197.3004979861 Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0585374354 Total CCSD energy: -199.0631340935 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7660148 | 20.84432 | 168120.818 | 0.21 | | ^1Ag | 2 | 0.7763141 | 21.12458 | 170381.243 | 2.33 | | ^1Ag | 3 | 1.0926177 | 29.73164 | 239801.869 | 86.40 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0243436 | 27.87381 | 224817.436 | 98.78 | | ^3Ag | 2 | 1.3926829 | 37.89683 | 305658.553 | 99.67 | | ^3Ag | 3 | 1.4740897 | 40.11202 | 323525.287 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3154547 | 8.58396 | 69234.308 | 96.14 | | ^1B3u | 2 | 1.3089795 | 35.61914 | 287287.783 | 37.81 | | ^1B3u | 3 | 1.3447162 | 36.59159 | 295131.092 | 69.32 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2545917 | 6.92779 | 55876.413 | 99.02 | | ^3B3u | 2 | 1.2748461 | 34.69033 | 279796.369 | 56.55 | | ^3B3u | 3 | 1.3093524 | 35.62929 | 287369.627 | 94.99 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3154547 | 8.58396 | 69234.308 | 96.14 | | ^1B2u | 2 | 1.3089795 | 35.61914 | 287287.783 | 37.81 | | ^1B2u | 3 | 1.3447162 | 36.59159 | 295131.092 | 69.32 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2545917 | 6.92779 | 55876.413 | 99.02 | | ^3B2u | 2 | 1.2748461 | 34.69033 | 279796.369 | 56.55 | | ^3B2u | 3 | 1.3093524 | 35.62929 | 287369.627 | 94.99 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7660146 | 20.84432 | 168120.762 | 0.11 | | ^1B1g | 2 | 1.4089546 | 38.33960 | 309229.786 | 2.73 | | ^1B1g | 3 | 1.5323595 | 41.69762 | 336314.024 | 98.47 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7435548 | 20.23315 | 163191.410 | 0.44 | | ^3B1g | 2 | 1.3365746 | 36.37004 | 293344.208 | 5.89 | | ^3B1g | 3 | 1.4740885 | 40.11199 | 323525.035 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7533150 | 20.49874 | 165333.529 | 96.12 | | ^1B1u | 2 | 1.2977201 | 35.31276 | 284816.641 | 5.49 | | ^1B1u | 3 | 1.2980424 | 35.32153 | 284887.384 | 20.88 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4871239 | 13.25532 | 106911.337 | 99.49 | | ^3B1u | 2 | 0.8690743 | 23.64871 | 190739.759 | 0.60 | | ^3B1u | 3 | 0.8722843 | 23.73606 | 191444.284 | 1.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5281181 | 14.37082 | 115908.515 | 91.74 | | ^1B2g | 2 | 1.1396636 | 31.01182 | 250127.252 | 6.68 | | ^1B2g | 3 | 1.5013065 | 40.85263 | 329498.691 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4893582 | 13.31611 | 107401.703 | 98.48 | | ^3B2g | 2 | 1.0697918 | 29.11051 | 234792.150 | 13.75 | | ^3B2g | 3 | 1.4450450 | 39.32168 | 317150.722 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5281181 | 14.37082 | 115908.515 | 91.74 | | ^1B3g | 2 | 1.1396636 | 31.01182 | 250127.252 | 6.68 | | ^1B3g | 3 | 1.5013065 | 40.85263 | 329498.691 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4893582 | 13.31611 | 107401.703 | 98.48 | | ^3B3g | 2 | 1.0697918 | 29.11051 | 234792.150 | 13.75 | | ^3B3g | 3 | 1.4450450 | 39.32168 | 317150.722 | 98.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8647115 | 23.53000 | 189782.227 | 0.14 | | ^1Au | 2 | 1.2977201 | 35.31276 | 284816.641 | 5.49 | | ^1Au | 3 | 1.3833904 | 37.64397 | 303619.103 | 97.27 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8690743 | 23.64871 | 190739.753 | 0.60 | | ^3Au | 2 | 1.2100549 | 32.92727 | 265576.341 | 7.21 | | ^3Au | 3 | 1.3405576 | 36.47843 | 294218.375 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2971192774 2 ^1Ag -198.2868200206 3 ^1Ag -197.9705163762 1 ^3Ag -198.0387904762 2 ^3Ag -197.6704512414 3 ^3Ag -197.5890444096 1 ^1B3u -198.7476793737 2 ^1B3u -197.7541546268 3 ^1B3u -197.7184178822 1 ^3B3u -198.8085424197 2 ^3B3u -197.7882880232 3 ^3B3u -197.7537817213 1 ^1B2u -198.7476793737 2 ^1B2u -197.7541546268 3 ^1B2u -197.7184178822 1 ^3B2u -198.8085424197 2 ^3B2u -197.7882880232 3 ^3B2u -197.7537817213 1 ^1B1g -198.2971195321 2 ^1B1g -197.6541795074 3 ^1B1g -197.5307746336 1 ^3B1g -198.3195793127 2 ^3B1g -197.7265595228 3 ^3B1g -197.5890455588 1 ^1B1u -198.3098191013 2 ^1B1u -197.7654139807 3 ^1B1u -197.7650916499 1 ^3B1u -198.5760101974 2 ^3B1u -198.1940597995 3 ^3B1u -198.1908497462 1 ^1B2g -198.5350160363 2 ^1B2g -197.9234704688 3 ^1B2g -197.5618275785 1 ^3B2g -198.5737759220 2 ^3B2g -197.9933423339 3 ^3B2g -197.6180890631 1 ^1B3g -198.5350160363 2 ^1B3g -197.9234704688 3 ^1B3g -197.5618275785 1 ^3B3g -198.5737759220 2 ^3B3g -197.9933423339 3 ^3B3g -197.6180890631 1 ^1Au -198.1984226348 2 ^1Au -197.7654139807 3 ^1Au -197.6797436586 1 ^3Au -198.1940598254 2 ^3Au -197.8530792366 3 ^3Au -197.7225765289 Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0631340935 Total CC3 energy: -199.0692686079 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6472319 | 17.61208 | 142050.989 | 0.16 | | ^1Ag | 2 | 0.6645919 | 18.08447 | 145861.070 | 1.43 | | ^1Ag | 3 | 1.0631298 | 28.92923 | 233330.019 | 76.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0238158 | 27.85945 | 224701.593 | 98.65 | | ^3Ag | 2 | 1.3901920 | 37.82905 | 305111.872 | 99.62 | | ^3Ag | 3 | 1.4708720 | 40.02446 | 322819.088 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3146263 | 8.56142 | 69052.488 | 95.57 | | ^1B3u | 2 | 1.2003080 | 32.66204 | 263437.158 | 2.80 | | ^1B3u | 3 | 1.3317220 | 36.23800 | 292279.182 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2545898 | 6.92774 | 55875.999 | 98.91 | | ^3B3u | 2 | 1.1627402 | 31.63977 | 255191.972 | 5.86 | | ^3B3u | 3 | 1.3005963 | 35.39103 | 285447.890 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3146263 | 8.56142 | 69052.488 | 95.57 | | ^1B2u | 2 | 1.2003080 | 32.66204 | 263437.158 | 2.80 | | ^1B2u | 3 | 1.3317220 | 36.23800 | 292279.182 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2545898 | 6.92774 | 55875.999 | 98.91 | | ^3B2u | 2 | 1.1627402 | 31.63977 | 255191.972 | 5.86 | | ^3B2u | 3 | 1.3005963 | 35.39103 | 285447.890 | 97.24 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6472315 | 17.61206 | 142050.886 | 0.08 | | ^1B1g | 2 | 1.2210267 | 33.22583 | 267984.374 | 0.42 | | ^1B1g | 3 | 1.5295427 | 41.62097 | 335695.813 | 98.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6183351 | 16.82575 | 135708.861 | 0.31 | | ^3B1g | 2 | 1.1539497 | 31.40057 | 253262.694 | 1.25 | | ^3B1g | 3 | 1.4708720 | 40.02446 | 322819.089 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7450874 | 20.27486 | 163527.773 | 95.70 | | ^1B1u | 2 | 1.0945612 | 29.78452 | 240228.404 | 0.45 | | ^1B1u | 3 | 1.1328483 | 30.82637 | 248631.450 | 7.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4864609 | 13.23727 | 106765.821 | 99.46 | | ^3B1u | 2 | 0.7671413 | 20.87498 | 168368.055 | 0.42 | | ^3B1u | 3 | 0.7709153 | 20.97767 | 169196.342 | 0.79 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5226655 | 14.22245 | 114711.824 | 88.84 | | ^1B2g | 2 | 1.0247256 | 27.88420 | 224901.275 | 8.03 | | ^1B2g | 3 | 1.4932288 | 40.63282 | 327725.829 | 89.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4869717 | 13.25118 | 106877.942 | 97.99 | | ^3B2g | 2 | 0.9496949 | 25.84251 | 208433.941 | 15.48 | | ^3B2g | 3 | 1.4397787 | 39.17837 | 315994.891 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5226655 | 14.22245 | 114711.824 | 88.84 | | ^1B3g | 2 | 1.0247256 | 27.88420 | 224901.275 | 8.03 | | ^1B3g | 3 | 1.4932288 | 40.63282 | 327725.829 | 89.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4869717 | 13.25118 | 106877.942 | 97.99 | | ^3B3g | 2 | 0.9496949 | 25.84251 | 208433.941 | 15.48 | | ^3B3g | 3 | 1.4397787 | 39.17837 | 315994.891 | 98.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7623262 | 20.74395 | 167311.256 | 0.10 | | ^1Au | 2 | 1.0945632 | 29.78458 | 240228.851 | 0.45 | | ^1Au | 3 | 1.3822171 | 37.61204 | 303361.585 | 96.83 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7671414 | 20.87498 | 168368.076 | 0.42 | | ^3Au | 2 | 1.0053673 | 27.35743 | 220652.608 | 1.19 | | ^3Au | 3 | 1.3390672 | 36.43787 | 293891.283 | 98.99 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4220366715 2 ^1Ag -198.4046766683 3 ^1Ag -198.0061388056 1 ^3Ag -198.0454528089 2 ^3Ag -197.6790766175 3 ^3Ag -197.5983966037 1 ^1B3u -198.7546423190 2 ^1B3u -197.8689605875 3 ^1B3u -197.7375466551 1 ^3B3u -198.8146788196 2 ^3B3u -197.9065284189 3 ^3B3u -197.7686723102 1 ^1B2u -198.7546423190 2 ^1B2u -197.8689605875 3 ^1B2u -197.7375466551 1 ^3B2u -198.8146788196 2 ^3B2u -197.9065284189 3 ^3B2u -197.7686723102 1 ^1B1g -198.4220371429 2 ^1B1g -197.8482419483 3 ^1B1g -197.5397259263 1 ^3B1g -198.4509335350 2 ^3B1g -197.9153188579 3 ^3B1g -197.5983965978 1 ^1B1u -198.3241812458 2 ^1B1u -197.9747074527 3 ^1B1u -197.9364203556 1 ^3B1u -198.5828077301 2 ^3B1u -198.3021272973 3 ^3B1u -198.2983533439 1 ^1B2g -198.5466030760 2 ^1B2g -198.0445429915 3 ^1B2g -197.5760398457 1 ^3B2g -198.5822968698 2 ^3B2g -198.1195736859 3 ^3B2g -197.6294899346 1 ^1B3g -198.5466030760 2 ^1B3g -198.0445429915 3 ^1B3g -197.5760398457 1 ^3B3g -198.5822968698 2 ^3B3g -198.1195736859 3 ^3B3g -197.6294899346 1 ^1Au -198.3069424258 2 ^1Au -197.9747054130 3 ^1Au -197.6870515099 1 ^3Au -198.3021272010 2 ^3Au -198.0639013402 3 ^3Au -197.7302013842 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1951.838 341.672 Date and time (Linux) : Wed Oct 9 09:52:36 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 32 minutes 32 seconds Total wall time used in DALTON: 5 minutes 42 seconds Date and time (Linux) : Wed Oct 9 09:52:36 2019 Host name : nazare020.cluster