************************************************************************ *************** 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 09:48:55 2019 Host name : nazare079.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 2.500 ******************************************************************* *********** 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 1.25000000 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 1.2500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 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: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.625296 0.000000 1.000000 0.000000 IC 16.625296 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30398.20 MHz ( 1.013975 cm-1) @ Nuclear repulsion energy : 32.400000000000 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: 0.02 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.386807 -1.835363 -0.786434 Huckel EHT eigenvalues for symmetry : 2 -0.812563 Huckel EHT eigenvalues for symmetry : 3 -0.812563 Huckel EHT eigenvalues for symmetry : 5 -26.387235 -1.433636 -0.540925 Huckel EHT eigenvalues for symmetry : 6 -0.647437 Huckel EHT eigenvalues for symmetry : 7 -0.647437 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:48:55 2019 Host name : nazare079.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 -198.567053392 2.01D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.003412 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.683287854 3.67D-01 -1.16D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997868 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.689143204 9.53D-02 -5.86D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000575 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.689708108 2.98D-02 -5.65D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999603 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.689758289 4.27D-03 -5.02D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999822 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.689759308 3.18D-04 -1.02D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999798 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.689759314 2.78D-05 -6.32D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999799 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.689759314 2.42D-06 -5.14D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999799 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.689759314 3.74D-07 -3.69D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.689759314085 3.74D-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 -26.42319023 -1.82034053 -0.77987944 1.48680656 1.72277510 3.46604382 3.85137380 7.48237774 2 B3u -0.82833222 1.32390937 3.56294328 3 B2u -0.82833222 1.32390937 3.56294328 4 B1g 3.85137380 5 B1u -26.42287823 -1.47417127 0.17546701 1.32437464 2.19347441 3.94433967 5.21345098 8.06725789 6 B2g -0.64405955 1.49512726 4.29525791 7 B3g -0.64405955 1.49512726 4.29525791 8 Au 3.94433967 E(LUMO) : 0.17546701 au (symmetry 5) - E(HOMO) : -0.64405955 au (symmetry 7) ------------------------------------------ gap : 0.81952657 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.022 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.689759314085 @ Nuclear repulsion: 32.400000000000 @ Electronic energy: -231.089759314085 @ Final gradient norm: 0.000000374093 Date and time (Linux) : Wed Oct 9 09:48:55 2019 Host name : nazare079.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 0.7074 -0.0027 0.0039 -0.2982 0.2312 -0.0679 -0.0000 2 F :s 0.0023 0.6533 0.1981 -1.3271 1.0045 -0.4331 -0.0000 3 F :s -0.0004 -0.0371 0.0694 1.7527 -1.1069 0.2480 0.0000 4 F :pz -0.0012 -0.1265 0.6534 -0.5568 -0.8267 0.2733 0.0000 5 F :pz 0.0009 0.0215 -0.0170 0.7188 0.9446 -0.2226 -0.0000 6 F :dxx -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 0.3525 7 F :dyy -0.0004 -0.0025 0.0037 -0.0786 0.0306 -0.1539 -0.3525 8 F :dzz -0.0006 0.0113 -0.0224 -0.0732 0.1410 0.4084 0.0000 Orbital 8 1 F :s 0.3755 2 F :s 2.8021 3 F :s -0.8613 4 F :pz 0.0487 5 F :pz -0.0509 6 F :dxx -0.5924 7 F :dyy -0.5924 8 F :dzz -0.5122 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6779 -0.9545 -0.0214 2 F :px -0.0148 1.0743 0.0791 3 F :dxz -0.0147 -0.0077 0.6905 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6779 -0.9545 -0.0214 2 F :py -0.0148 1.0743 0.0791 3 F :dyz -0.0147 -0.0077 0.6905 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7050 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0020 -0.0008 -0.0532 0.5265 -0.0000 -0.2239 2 F :s 0.0023 0.7311 -0.2612 -0.3643 2.0449 -0.0000 -0.7357 3 F :s -0.0016 0.0291 -0.2463 -0.0862 -3.5305 0.0000 1.6199 4 F :pz -0.0009 0.1039 0.7274 -0.8820 -0.2127 0.0000 0.0200 5 F :pz 0.0014 -0.0262 0.3011 1.5461 1.2424 -0.0000 -0.8050 6 F :dxx -0.0003 0.0003 -0.0015 -0.0138 0.0824 0.3546 -0.2774 7 F :dyy -0.0003 0.0003 -0.0015 -0.0138 0.0824 -0.3546 -0.2774 8 F :dzz -0.0006 -0.0038 0.0089 -0.0277 0.1388 -0.0000 0.4405 Orbital 8 1 F :s 0.3042 2 F :s 2.6132 3 F :s -0.0805 4 F :pz 0.0493 5 F :pz -0.4149 6 F :dxx -0.6133 7 F :dyy -0.6133 8 F :dzz -0.5846 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7492 -0.9155 0.0895 2 F :px 0.0123 1.3525 -0.2052 3 F :dxz -0.0000 0.0300 0.7327 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7492 -0.9155 0.0895 2 F :py 0.0123 1.3525 -0.2052 3 F :dyz -0.0000 0.0300 0.7327 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7092 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 09:48:55 2019 Host name : nazare079.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 : -199.0859845660434360 Iter. 1: Coupled cluster CC2 energy : -199.0859999758029346 Iter. 2: Coupled cluster CC2 energy : -199.0896205446623526 Iter. 3: Coupled cluster CC2 energy : -199.0900797351873166 Iter. 4: Coupled cluster CC2 energy : -199.0900739915670670 Iter. 5: Coupled cluster CC2 energy : -199.0900740087377301 Iter. 6: Coupled cluster CC2 energy : -199.0900748787390455 Iter. 7: Coupled cluster CC2 energy : -199.0900749209758374 Iter. 8: Coupled cluster CC2 energy : -199.0900748893522803 Iter. 9: Coupled cluster CC2 energy : -199.0900748896198706 CC2 energy converged to within 0.10D-07 is -199.090074889620 Final 2-norm of the CC vector function: 1.61901124D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6897593141 Total MP2 energy: -199.0859845660 Total CC2 energy: -199.0900748896 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.818 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0572700142 28.7697805701 2 1.5546373142 42.3038332647 3 1.5735136258 42.8174838317 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.032804875419487 @@ 1 2 -197.535437575388499 @@ 1 3 -197.516561263803823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.7698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2670 % Double Excitation Contribution : 6.7330 % ||T1||/||T2|| : 3.7219 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 | | 0.959625 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.118696 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.152565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193150 Printed all double excitations greater than 0.051896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0109 % Double Excitation Contribution : 1.9891 % ||T1||/||T2|| : 7.0195 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 | | -0.575130 | | 3 3 | 1 1 | 18 | | 0.575130 | | 6 6 | 1 1 | 32 | | -0.399093 | | 7 7 | 1 1 | 34 | | 0.399093 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.065710 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.065710 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | -0.043210 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.043210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.8175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1894 % Double Excitation Contribution : 9.8106 % ||T1||/||T2|| : 3.0320 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 | | 0.497948 | | 3 3 | 1 1 | 18 | | 0.497948 | | 6 6 | 1 1 | 32 | | -0.447604 | | 7 7 | 1 1 | 34 | | -0.447604 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.089872 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.089872 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.095859 | | 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.095859 | | 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.130350 | | 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.130350 | | 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.083345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.189936 Printed all double excitations greater than 0.062644 -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9568764389 26.0379324211 2 1.3938588848 37.9288296474 3 1.4779680540 40.2175565685 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.133198450692703 @@ 1 2 -197.696216004869257 @@ 1 3 -197.612106835582551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0015 % Double Excitation Contribution (+/-): 0.2159 % / 0.7826 % ||T1||/||T2|| : 9.9572 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 | | 0.985435 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.042702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198999 Printed all double excitations greater than 0.019985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7986 % Double Excitation Contribution (+/-): 0.0692 % / 0.1322 % ||T1||/||T2|| : 22.2600 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 | | -0.513608 | | 3 3 | 1 1 | 18 | | -0.513608 | | 6 6 | 1 1 | 32 | | -0.463430 | | 7 7 | 1 1 | 34 | | -0.463430 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.012655 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.012655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199798 Printed all double excitations greater than 0.008976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7382 % Double Excitation Contribution (+/-): 0.0657 % / 0.1961 % ||T1||/||T2|| : 19.5192 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 | | -0.535433 | | 3 3 | 1 1 | 18 | | 0.535433 | | 6 6 | 1 1 | 32 | | -0.460288 | | 7 7 | 1 1 | 34 | | 0.460288 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.011913 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.011913 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.014400 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.014400 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.010746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010233 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2302650641 6.2658311288 2 1.3764795772 37.4559146317 3 1.6439919197 44.7352957649 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.859809825541788 @@ 2 2 -197.713595312442862 @@ 2 3 -197.446082969924078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5841 % Double Excitation Contribution : 3.4159 % ||T1||/||T2|| : 5.3174 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 | | 0.977958 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.123275 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.044442 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.042593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8995 % Double Excitation Contribution : 5.1005 % ||T1||/||T2|| : 4.3135 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 | | 0.965708 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.047542 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.102525 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.093088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3331 % Double Excitation Contribution : 2.6669 % ||T1||/||T2|| : 6.0413 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 | | 0.985177 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | -0.095206 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.032860 | | 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032661 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757641760 4.7827865222 2 1.3470833454 36.6560024732 3 1.6201509913 44.0865511033 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.914310713667135 @@ 2 2 -197.742991544267653 @@ 2 3 -197.469923898287846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.2263 % / 0.7281 % ||T1||/||T2|| : 10.1876 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 | | 0.989264 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.021031 | | 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.019689 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.052314 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.026717 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.020947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3741 % Double Excitation Contribution (+/-): 0.5379 % / 1.0880 % ||T1||/||T2|| : 7.7785 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 | | 0.968139 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.048329 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.047063 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.041237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1032 % Double Excitation Contribution (+/-): 0.2444 % / 0.6524 % ||T1||/||T2|| : 10.5122 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 | | -0.969647 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022722 | | 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.019707 | | 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | -0.040074 | | 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018940 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2302650641 6.2658311288 2 1.3764795772 37.4559146317 3 1.6439919197 44.7352957649 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.859809825541788 @@ 3 2 -197.713595312442862 @@ 3 3 -197.446082969924078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5841 % Double Excitation Contribution : 3.4159 % ||T1||/||T2|| : 5.3174 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 | | 0.977958 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.123275 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.042593 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.044442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8995 % Double Excitation Contribution : 5.1005 % ||T1||/||T2|| : 4.3135 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 | | 0.965708 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.047542 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.102525 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.093088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194833 Printed all double excitations greater than 0.045169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3331 % Double Excitation Contribution : 2.6669 % ||T1||/||T2|| : 6.0413 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 | | 0.985177 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.032860 | | 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | -0.095206 | | 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | 0.062342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032661 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1757641760 4.7827865222 2 1.3470833454 36.6560024732 3 1.6201509913 44.0865511033 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.914310713667135 @@ 3 2 -197.742991544267653 @@ 3 3 -197.469923898287846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0457 % Double Excitation Contribution (+/-): 0.2263 % / 0.7281 % ||T1||/||T2|| : 10.1876 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 | | 0.989264 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.021031 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.019689 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.052314 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.020947 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.026717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3741 % Double Excitation Contribution (+/-): 0.5379 % / 1.0880 % ||T1||/||T2|| : 7.7785 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 | | 0.968139 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.048329 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.047063 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.041237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025502 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.0866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1032 % Double Excitation Contribution (+/-): 0.2444 % / 0.6524 % ||T1||/||T2|| : 10.5122 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 | | -0.969647 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | 0.022722 | | 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.019707 | | 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | -0.040074 | | 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | 0.027648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018940 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5393029706 41.8865645494 2 1.5546376833 42.3038433088 3 1.5767571259 42.9057439594 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.550771918988062 @@ 4 2 -197.535437206272633 @@ 4 3 -197.513317763693010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.8866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9826 % Double Excitation Contribution : 1.0174 % ||T1||/||T2|| : 9.8638 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 | | -0.562989 | | 3 2 | 1 1 | 4 | | 0.562996 | | 6 7 | 1 1 | 12 | | -0.421844 | | 7 6 | 1 1 | 10 | | 0.421837 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.038412 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.038413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.198980 Printed all double excitations greater than 0.020173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0156 % Double Excitation Contribution : 2.9844 % ||T1||/||T2|| : 5.7015 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 | | -0.572187 | | 3 2 | 1 1 | 4 | | -0.572185 | | 6 7 | 1 1 | 12 | | -0.397080 | | 7 6 | 1 1 | 10 | | -0.397088 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.130760 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.042986 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.042983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.196993 Printed all double excitations greater than 0.034551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2427 % Double Excitation Contribution : 13.7573 % ||T1||/||T2|| : 2.5038 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 | | -0.374972 | | 3 2 | 1 1 | 4 | | -0.374866 | | 6 7 | 1 1 | 12 | | 0.539152 | | 7 6 | 1 1 | 10 | | 0.538997 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.244353 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.098381 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.098414 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.117975 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.117937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.185734 Printed all double excitations greater than 0.074182 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4779690335 40.2175832197 2 1.5382475493 41.8578450738 3 1.5787814218 42.9608278517 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.612105856169251 @@ 4 2 -197.551827340327350 @@ 4 3 -197.511293467835401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.2176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7383 % Double Excitation Contribution (+/-): 0.0656 % / 0.1961 % ||T1||/||T2|| : 19.5207 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 | | -0.535433 | | 3 2 | 1 1 | 4 | | -0.535426 | | 6 7 | 1 1 | 12 | | -0.460291 | | 7 6 | 1 1 | 10 | | -0.460295 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.011909 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.011911 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.014398 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.014396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9989 Printed all single excitations greater than 0.199738 Printed all double excitations greater than 0.010232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.8578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2810 % Double Excitation Contribution (+/-): 0.0809 % / 0.6381 % ||T1||/||T2|| : 11.7506 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 | | 0.553819 | | 3 2 | 1 1 | 4 | | -0.553818 | | 6 7 | 1 1 | 12 | | 0.435529 | | 7 6 | 1 1 | 10 | | -0.435530 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.059980 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.017769 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.017768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9985 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2284 % Double Excitation Contribution (+/-): 1.5756 % / 2.1960 % ||T1||/||T2|| : 5.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.445125 | | 3 2 | 1 1 | 4 | | -0.445059 | | 6 7 | 1 1 | 12 | | 0.531985 | | 7 6 | 1 1 | 10 | | 0.531905 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.059998 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.060008 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.048735 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.051899 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.048742 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.051907 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.064087 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.064078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196192 Printed all double excitations greater than 0.038841 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6590552941 17.9338068246 2 1.3438622307 36.5683514837 3 1.3921384272 37.8820136154 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.431019595475334 @@ 5 2 -197.746212658961042 @@ 5 3 -197.697936462442243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2090 % Double Excitation Contribution : 2.7910 % ||T1||/||T2|| : 5.9016 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 | | 0.956457 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.100754 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.034770 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.037605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197189 Printed all double excitations greater than 0.033413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4835 % Double Excitation Contribution : 9.5165 % ||T1||/||T2|| : 3.0835 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 | | -0.249466 | | 3 7 | 1 1 | 35 | | -0.249466 | | 5 1 | 1 2 | 7 | | 0.876762 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.200415 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.114617 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.114617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190246 Printed all double excitations greater than 0.061698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3692 % Double Excitation Contribution : 3.6308 % ||T1||/||T2|| : 5.1519 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 | | 0.692427 | | 3 7 | 1 1 | 35 | | -0.692427 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.078951 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.078951 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.055153 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.055153 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.046633 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.046633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038109 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533341514 9.6147113492 2 1.2354094494 33.6172011831 3 1.2997896897 35.3690766399 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.736740738186597 @@ 5 2 -197.854665440261641 @@ 5 3 -197.790285199870880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5951 % Double Excitation Contribution (+/-): 0.1076 % / 0.2972 % ||T1||/||T2|| : 15.6839 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 | | 0.990261 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.013132 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.012967 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0799 % Double Excitation Contribution (+/-): 0.2084 % / 0.7117 % ||T1||/||T2|| : 10.3770 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 | | -0.322419 | | 3 7 | 1 1 | 35 | | -0.322419 | | 5 1 | 1 2 | 7 | | -0.853061 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.038354 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.020874 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.020874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199078 Printed all double excitations greater than 0.019185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0483 % Double Excitation Contribution (+/-): 0.3396 % / 0.6121 % ||T1||/||T2|| : 10.2019 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 | | 0.593496 | | 3 7 | 1 1 | 35 | | 0.593496 | | 5 1 | 1 2 | 7 | | -0.476295 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.029299 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.029299 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.021420 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.019596 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.019596 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.023578 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.023578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019511 ******************************************************************************* -------------------------- 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 0.3973419576 10.8122246708 2 1.5248207630 41.4924836326 3 1.5710862612 42.7514318794 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.692732932028690 @@ 6 2 -197.565254126645925 @@ 6 3 -197.518988628459027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2581 % Double Excitation Contribution : 4.7419 % ||T1||/||T2|| : 4.4820 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 | | 0.971573 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.044604 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.158300 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056825 | | 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3363 % Double Excitation Contribution : 3.6637 % ||T1||/||T2|| : 5.1279 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 | | 0.641079 | | 5 2 | 2 1 | 8 | | 0.721263 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.131112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0704 % Double Excitation Contribution : 9.9296 % ||T1||/||T2|| : 3.0118 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 | | 0.708014 | | 5 2 | 2 1 | 8 | | -0.629261 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.193701 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.153335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.189811 Printed all double excitations greater than 0.063022 ******************************************************************************* -------------------------- 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 0.3559040001 9.6846404878 2 1.4699206581 39.9985757854 3 1.5673112180 42.6487077307 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.734170889549347 @@ 6 2 -197.620154231530677 @@ 6 3 -197.522763671577337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8547 % Double Excitation Contribution (+/-): 0.2280 % / 0.9174 % ||T1||/||T2|| : 9.2903 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 | | 0.988540 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.064375 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028215 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024162 | | 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2507 % Double Excitation Contribution (+/-): 0.1548 % / 0.5945 % ||T1||/||T2|| : 11.5090 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 | | 0.748191 | | 5 2 | 2 1 | 8 | | 0.635921 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.040935 | | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.019248 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.018577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9630 % Double Excitation Contribution (+/-): 1.5021 % / 2.5349 % ||T1||/||T2|| : 4.8755 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 | | 0.631405 | | 5 2 | 2 1 | 8 | | -0.732306 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | -0.084066 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.093960 | | 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.076696 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.059923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040185 ******************************************************************************* -------------------------- 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 0.3973419576 10.8122246708 2 1.5248207630 41.4924836326 3 1.5710862612 42.7514318794 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.692732932028719 @@ 7 2 -197.565254126645925 @@ 7 3 -197.518988628459027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2581 % Double Excitation Contribution : 4.7419 % ||T1||/||T2|| : 4.4820 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 | | 0.971573 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.044604 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.158300 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056825 | | 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.195201 Printed all double excitations greater than 0.043552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3363 % Double Excitation Contribution : 3.6637 % ||T1||/||T2|| : 5.1279 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 | | 0.641079 | | 5 3 | 2 1 | 9 | | 0.721263 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.131112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196302 Printed all double excitations greater than 0.038282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0704 % Double Excitation Contribution : 9.9296 % ||T1||/||T2|| : 3.0118 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 | | 0.708014 | | 5 3 | 2 1 | 9 | | -0.629261 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.193701 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.153335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.189811 Printed all double excitations greater than 0.063022 ******************************************************************************* -------------------------- 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 0.3559040001 9.6846404878 2 1.4699206581 39.9985757854 3 1.5673112180 42.6487077307 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.734170889549347 @@ 7 2 -197.620154231530677 @@ 7 3 -197.522763671577337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8547 % Double Excitation Contribution (+/-): 0.2280 % / 0.9174 % ||T1||/||T2|| : 9.2903 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 | | 0.988540 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.064375 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028215 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022394 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198851 Printed all double excitations greater than 0.021404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2507 % Double Excitation Contribution (+/-): 0.1548 % / 0.5945 % ||T1||/||T2|| : 11.5090 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 | | 0.748191 | | 5 3 | 2 1 | 9 | | 0.635921 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.040935 | | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.019248 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.018577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9630 % Double Excitation Contribution (+/-): 1.5021 % / 2.5349 % ||T1||/||T2|| : 4.8755 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 | | 0.631405 | | 5 3 | 2 1 | 9 | | -0.732306 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | -0.084066 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.093960 | | 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.076696 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195921 Printed all double excitations greater than 0.040185 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3847562759 37.6811350599 2 1.3921386961 37.8820209342 3 1.7351559415 47.2159949888 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.705318613749938 @@ 8 2 -197.697936193480928 @@ 8 3 -197.354918948101840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5980 % Double Excitation Contribution : 3.4020 % ||T1||/||T2|| : 5.3287 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 | | 0.692157 | | 3 6 | 1 1 | 10 | | -0.692137 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.077373 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.077376 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.053218 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.053219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196569 Printed all double excitations greater than 0.036889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3693 % Double Excitation Contribution : 3.6307 % ||T1||/||T2|| : 5.1520 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 | | 0.692427 | | 3 6 | 1 1 | 10 | | 0.692427 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.078948 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.078949 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.055153 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.055153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196336 Printed all double excitations greater than 0.038109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0230 % Double Excitation Contribution : 7.9770 % ||T1||/||T2|| : 3.3965 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 | | 0.678178 | | 7 2 | 1 1 | 4 | | -0.678093 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.076577 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.076587 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.105007 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.105023 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.109267 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.109280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.191857 Printed all double excitations greater than 0.056487 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3452304262 36.6055819785 2 1.3849907424 37.6875152181 3 1.7116368939 46.5760091491 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.744844463411539 @@ 8 2 -197.705084147240882 @@ 8 3 -197.378437995674858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8374 % Double Excitation Contribution (+/-): 0.4569 % / 0.7057 % ||T1||/||T2|| : 9.2202 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 | | 0.693371 | | 3 6 | 1 1 | 10 | | 0.693369 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.035625 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.035625 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.021986 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.022937 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.021986 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.022937 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033108 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198834 Printed all double excitations greater than 0.021565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5446 % Double Excitation Contribution (+/-): 0.5698 % / 0.8856 % ||T1||/||T2|| : 8.2285 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 | | 0.699063 | | 3 6 | 1 1 | 10 | | -0.699064 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.039070 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.039070 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.025602 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.026864 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.025602 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.026864 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.036390 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.036390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8311 % Double Excitation Contribution (+/-): 1.1251 % / 2.0438 % ||T1||/||T2|| : 5.5278 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 | | 0.692101 | | 7 2 | 1 1 | 4 | | 0.692093 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.042569 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.042568 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.050962 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.055700 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.050962 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.055700 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.040871 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.046966 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.040870 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.046967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035603 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 : -199.0900748896198706 Iter. 1: Coupled cluster CCSD energy : -199.0852115082205387 Iter. 2: Coupled cluster CCSD energy : -199.0922134746263055 Iter. 3: Coupled cluster CCSD energy : -199.0930911767813143 Iter. 4: Coupled cluster CCSD energy : -199.0932440769859681 Iter. 5: Coupled cluster CCSD energy : -199.0932542596058568 Iter. 6: Coupled cluster CCSD energy : -199.0932274855183550 Iter. 7: Coupled cluster CCSD energy : -199.0932294515163221 Iter. 8: Coupled cluster CCSD energy : -199.0932285677805567 Iter. 9: Coupled cluster CCSD energy : -199.0932285455200486 Iter. 10: Coupled cluster CCSD energy : -199.0932284975240236 Iter. 11: Coupled cluster CCSD energy : -199.0932285027600130 CCSD energy converged to within 0.10D-07 is -199.093228502760 Final 2-norm of the CC vector function: 5.08315181D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0900748896 Total CCSD energy: -199.0932285028 +--------------------------------------------+ ! 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 0.5783711818 15.7382804452 2 0.5870499951 15.9744429659 3 0.9765335523 26.5728296843 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.514857320912796 @@ 1 2 -198.506178507704675 @@ 1 3 -198.116694950507764 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1156 % Double Excitation Contribution : 99.8844 % ||T1||/||T2|| : 0.0340 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 | | -0.007965 | | 3 3 | 1 1 | 18 | | 0.007965 | | 6 6 | 1 1 | 32 | | 0.020897 | | 6 6 | 2 1 | 33 | | 0.008168 | | 7 7 | 1 1 | 34 | | -0.020897 | | 7 7 | 2 1 | 35 | | -0.008168 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.627798 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.627798 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.299133 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.299133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.006799 Printed all double excitations greater than 0.199884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7789 % Double Excitation Contribution : 99.2211 % ||T1||/||T2|| : 0.0886 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 | | -0.080582 | | 6 6 | 1 1 | 32 | | 0.021064 | | 7 7 | 1 1 | 34 | | 0.021064 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.618033 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.618033 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.311598 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.311598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.017651 Printed all double excitations greater than 0.199220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8540 % Double Excitation Contribution : 27.1460 % ||T1||/||T2|| : 1.6382 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 | | 0.847046 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.111716 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.424381 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.150379 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.150379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.170709 Printed all double excitations greater than 0.104204 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9474146014 25.7804627248 2 1.3841116196 37.6635930710 3 1.4685560008 39.9614415726 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.145813901359134 @@ 1 2 -197.709116883139927 @@ 1 3 -197.624672501923044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6479 % Double Excitation Contribution (+/-): 0.1591 % / 1.1930 % ||T1||/||T2|| : 8.5416 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 | | 0.983424 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.059203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198643 Printed all double excitations greater than 0.023256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.6636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5716 % Double Excitation Contribution (+/-): 0.0815 % / 0.3469 % ||T1||/||T2|| : 15.2451 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 | | -0.513074 | | 3 3 | 1 1 | 18 | | -0.513074 | | 6 6 | 1 1 | 32 | | -0.463227 | | 7 7 | 1 1 | 34 | | -0.463227 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019379 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019379 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.017711 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.017711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.013091 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4958 % Double Excitation Contribution (+/-): 0.0581 % / 0.4461 % ||T1||/||T2|| : 14.0472 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 | | -0.530241 | | 3 3 | 1 1 | 18 | | 0.530241 | | 6 6 | 1 1 | 32 | | -0.464961 | | 7 7 | 1 1 | 34 | | 0.464961 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.021444 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.021444 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.018756 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.018756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014202 ******************************************************************************* -------------------------- 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 0.2263465664 6.1592033833 2 1.0763063533 29.2877857063 3 1.3741889290 37.3935829228 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.866881936346687 @@ 2 2 -198.016922149493922 @@ 2 3 -197.719039573809368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7157 % Double Excitation Contribution : 5.2843 % ||T1||/||T2|| : 4.2337 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 | | 0.968359 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.048555 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.180214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0836 % Double Excitation Contribution : 95.9164 % ||T1||/||T2|| : 0.2063 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 | | -0.069385 | | 5 6 | 1 1 | 17 | | 0.165501 | | 5 6 | 2 1 | 18 | | -0.075935 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.269218 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.923339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.040416 Printed all double excitations greater than 0.195874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1126 % Double Excitation Contribution : 8.8874 % ||T1||/||T2|| : 3.2019 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 | | 0.942109 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.060525 | | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.096116 | | 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.109174 | | 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.067124 | | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.094361 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.061384 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.108848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.190906 Printed all double excitations greater than 0.059624 ******************************************************************************* -------------------------- 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 0.1728930001 4.7046578532 2 1.0272112974 27.9518412790 3 1.3410246160 36.4911360606 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.920335502650147 @@ 2 2 -198.066017205335044 @@ 2 3 -197.752203886773174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8017 % Double Excitation Contribution (+/-): 0.1520 % / 1.0464 % ||T1||/||T2|| : 9.0802 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 | | 0.987741 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071043 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5551 % Double Excitation Contribution (+/-): 1.6671 % / 88.7779 % ||T1||/||T2|| : 0.3250 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 | | -0.143457 | | 5 6 | 1 1 | 17 | | 0.224019 | | 5 6 | 2 1 | 18 | | -0.121511 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.215906 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.898668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.061822 Printed all double excitations greater than 0.190205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6696 % Double Excitation Contribution (+/-): 0.3645 % / 2.9660 % ||T1||/||T2|| : 5.3876 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 | | 0.952390 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.037394 | | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.106036 | | 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.037783 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.041298 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.046608 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.046995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036499 ******************************************************************************* -------------------------- 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 0.2263465664 6.1592033833 2 1.0763063533 29.2877857063 3 1.3741889290 37.3935829228 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.866881936346687 @@ 3 2 -198.016922149493922 @@ 3 3 -197.719039573809397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7157 % Double Excitation Contribution : 5.2843 % ||T1||/||T2|| : 4.2337 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 | | 0.968359 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.048555 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.180214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194644 Printed all double excitations greater than 0.045975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0836 % Double Excitation Contribution : 95.9164 % ||T1||/||T2|| : 0.2063 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 | | -0.069385 | | 5 7 | 1 1 | 18 | | 0.165501 | | 5 7 | 2 1 | 19 | | -0.075935 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.269218 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.923339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.040416 Printed all double excitations greater than 0.195874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1126 % Double Excitation Contribution : 8.8874 % ||T1||/||T2|| : 3.2019 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 | | 0.942109 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.067124 | | 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.109174 | | 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.060525 | | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.096116 | | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.094361 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.061384 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.108848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.190906 Printed all double excitations greater than 0.059624 ******************************************************************************* -------------------------- 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 0.1728930001 4.7046578532 2 1.0272112974 27.9518412790 3 1.3410246160 36.4911360606 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.920335502650175 @@ 3 2 -198.066017205335044 @@ 3 3 -197.752203886773174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8017 % Double Excitation Contribution (+/-): 0.1520 % / 1.0464 % ||T1||/||T2|| : 9.0802 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 | | 0.987741 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071043 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5551 % Double Excitation Contribution (+/-): 1.6671 % / 88.7779 % ||T1||/||T2|| : 0.3250 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 | | -0.143457 | | 5 7 | 1 1 | 18 | | 0.224019 | | 5 7 | 2 1 | 19 | | -0.121511 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.215906 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.898668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.061822 Printed all double excitations greater than 0.190205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6696 % Double Excitation Contribution (+/-): 0.3645 % / 2.9660 % ||T1||/||T2|| : 5.3876 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 | | 0.952390 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.037783 | | 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.037394 | | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.106036 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.041298 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.046608 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.046995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.196641 Printed all double excitations greater than 0.036499 ******************************************************************************* -------------------------- 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 0.5783706570 15.7382661635 2 1.1516461650 31.3378862690 3 1.5311461647 41.6646065696 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.514857845756751 @@ 4 2 -197.941582337786883 @@ 4 3 -197.562082338048697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0587 % Double Excitation Contribution : 99.9413 % ||T1||/||T2|| : 0.0242 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 | | -0.005675 | | 3 2 | 1 1 | 4 | | -0.005675 | | 6 7 | 1 1 | 12 | | 0.014890 | | 6 7 | 2 1 | 13 | | 0.005822 | | 7 6 | 1 1 | 10 | | 0.014890 | | 7 6 | 2 1 | 11 | | 0.005822 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.894799 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.426351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.004844 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.3379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4080 % Double Excitation Contribution : 99.5920 % ||T1||/||T2|| : 0.0640 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 | | 0.037830 | | 3 2 | 1 1 | 4 | | 0.037830 | | 6 7 | 1 1 | 12 | | 0.023215 | | 7 6 | 1 1 | 10 | | 0.023215 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.411263 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.883483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.012774 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4429 % Double Excitation Contribution : 1.5571 % ||T1||/||T2|| : 7.9513 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 | | -0.538251 | | 3 2 | 1 1 | 4 | | 0.538251 | | 6 7 | 1 1 | 12 | | -0.449995 | | 7 6 | 1 1 | 10 | | 0.449995 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.041307 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.041307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024957 ******************************************************************************* -------------------------- 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 0.5617950866 15.2872219482 2 1.0746951048 29.2439414066 3 1.4685560820 39.9614437798 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.531433416179567 @@ 4 2 -198.018533397911028 @@ 4 3 -197.624672420809844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2338 % Double Excitation Contribution (+/-): 0.0553 % / 99.7109 % ||T1||/||T2|| : 0.0484 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 | | -0.030552 | | 6 7 | 2 1 | 13 | | -0.012000 | | 7 6 | 1 1 | 10 | | 0.030552 | | 7 6 | 2 1 | 11 | | 0.012000 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.915463 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.375421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.009670 Printed all double excitations greater than 0.199766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2757 % Double Excitation Contribution (+/-): 0.0760 % / 98.6483 % ||T1||/||T2|| : 0.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.067926 | | 3 2 | 1 1 | 4 | | 0.067926 | | 6 7 | 1 1 | 12 | | -0.038680 | | 7 6 | 1 1 | 10 | | 0.038680 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.358635 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.901764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.022590 Printed all double excitations greater than 0.198720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4958 % Double Excitation Contribution (+/-): 0.0580 % / 0.4461 % ||T1||/||T2|| : 14.0482 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 | | -0.530232 | | 3 2 | 1 1 | 4 | | -0.530232 | | 6 7 | 1 1 | 12 | | -0.464972 | | 7 6 | 1 1 | 10 | | -0.464973 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.021441 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.021441 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.018757 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.018757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9982 Printed all single excitations greater than 0.199495 Printed all double excitations greater than 0.014201 ******************************************************************************* -------------------------- 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 0.6562587091 17.8577078734 2 1.0840778047 29.4992576565 3 1.1007640486 29.9533134499 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.436969793699575 @@ 5 2 -198.009150698086529 @@ 5 3 -197.992464454200302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5244 % Double Excitation Contribution : 4.4756 % ||T1||/||T2|| : 4.6199 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 | | 0.946209 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.141027 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.052682 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.048397 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.048397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042311 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4793 % Double Excitation Contribution : 99.5207 % ||T1||/||T2|| : 0.0694 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 | | -0.043211 | | 3 7 | 1 1 | 35 | | 0.043211 | | 6 2 | 1 1 | 19 | | -0.021504 | | 7 3 | 1 1 | 21 | | 0.021504 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687650 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.013846 Printed all double excitations greater than 0.199520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9395 % Double Excitation Contribution : 88.0605 % ||T1||/||T2|| : 0.3682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.331831 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.634336 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.634336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.069107 Printed all double excitations greater than 0.187681 ******************************************************************************* -------------------------- 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 0.3449990760 9.3879024100 2 0.6435405325 17.5116286838 3 1.2226356597 33.2696086860 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.748229426729040 @@ 5 2 -198.449687970285993 @@ 5 3 -197.870592843018500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5286 % Double Excitation Contribution (+/-): 0.0975 % / 0.3739 % ||T1||/||T2|| : 14.5303 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 | | 0.989596 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015084 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199528 Printed all double excitations greater than 0.013732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5284 % Double Excitation Contribution (+/-): 0.0536 % / 99.4179 % ||T1||/||T2|| : 0.0729 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 | | 0.029630 | | 3 7 | 1 1 | 35 | | 0.029630 | | 5 1 | 1 2 | 7 | | 0.033328 | | 5 1 | 1 3 | 13 | | 0.037397 | | 6 2 | 1 1 | 19 | | -0.017982 | | 7 3 | 1 1 | 21 | | -0.017982 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700127 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.014539 Printed all double excitations greater than 0.199471 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3169 % Double Excitation Contribution (+/-): 0.1285 % / 1.5546 % ||T1||/||T2|| : 7.6429 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 | | -0.264598 | | 3 7 | 1 1 | 35 | | -0.264598 | | 5 1 | 1 2 | 7 | | -0.889363 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.085991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025947 ******************************************************************************* -------------------------- 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 0.3775750034 10.2743384867 2 0.9398975211 25.5759125637 3 1.4930798458 40.6287693398 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.715653499319302 @@ 6 2 -198.153330981693614 @@ 6 3 -197.600148656975534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0840 % Double Excitation Contribution : 10.9160 % ||T1||/||T2|| : 2.8567 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 | | 0.939449 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.068713 | | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.289799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.188769 Printed all double excitations greater than 0.066079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8074 % Double Excitation Contribution : 90.1926 % ||T1||/||T2|| : 0.3298 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 | | -0.077386 | | 5 2 | 1 1 | 7 | | 0.294618 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.916915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.062633 Printed all double excitations greater than 0.189940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2323 % Double Excitation Contribution : 90.7677 % ||T1||/||T2|| : 0.3189 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 | | -0.237527 | | 5 2 | 1 1 | 7 | | 0.070689 | | 5 2 | 2 1 | 8 | | 0.171308 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.623681 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.672299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.060769 Printed all double excitations greater than 0.190544 ******************************************************************************* -------------------------- 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 3 1.57279565D+00 7.84370206D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35252499 2 1.36498377 3 1.57279565 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00784370 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3474510484 9.4546239727 2 0.8654493836 23.5500756909 3 1.4571622269 39.6514012125 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.745777454341578 @@ 6 2 -198.227779119178649 @@ 6 3 -197.636066275857559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0304 % Double Excitation Contribution (+/-): 0.1310 % / 1.8386 % ||T1||/||T2|| : 7.0549 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 | | 0.984230 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.113420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8410 % Double Excitation Contribution (+/-): 1.3177 % / 78.8414 % ||T1||/||T2|| : 0.4975 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 | | -0.156494 | | 5 2 | 1 1 | 7 | | 0.399978 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.859509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.089086 Printed all double excitations greater than 0.179063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4549 % Double Excitation Contribution (+/-): 0.1347 % / 1.4104 % ||T1||/||T2|| : 7.9826 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 | | 0.736323 | | 5 2 | 2 1 | 8 | | 0.645170 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.058350 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.044003 | | 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.037838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024860 ******************************************************************************* -------------------------- 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 0.3775750034 10.2743384867 2 0.9398975211 25.5759125637 3 1.4930798458 40.6287693398 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.715653499319302 @@ 7 2 -198.153330981693614 @@ 7 3 -197.600148656975506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0840 % Double Excitation Contribution : 10.9160 % ||T1||/||T2|| : 2.8567 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 | | 0.939449 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.068713 | | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.289799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.188769 Printed all double excitations greater than 0.066079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8074 % Double Excitation Contribution : 90.1926 % ||T1||/||T2|| : 0.3298 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 | | -0.077386 | | 5 3 | 1 1 | 8 | | 0.294618 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.916915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.062633 Printed all double excitations greater than 0.189940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2323 % Double Excitation Contribution : 90.7677 % ||T1||/||T2|| : 0.3189 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 | | -0.237527 | | 5 3 | 1 1 | 8 | | 0.070689 | | 5 3 | 2 1 | 9 | | 0.171308 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.623681 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.672299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.060769 Printed all double excitations greater than 0.190544 ******************************************************************************* -------------------------- 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 3 1.57279565D+00 7.84370206D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.35252499 2 1.36498377 3 1.57279565 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00784370 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3474510485 9.4546239756 2 0.8654493833 23.5500756828 3 1.4571622274 39.6514012255 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.745777454235395 @@ 7 2 -198.227779119477475 @@ 7 3 -197.636066275379193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0304 % Double Excitation Contribution (+/-): 0.1310 % / 1.8386 % ||T1||/||T2|| : 7.0549 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 | | 0.984230 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.113420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.8410 % Double Excitation Contribution (+/-): 1.3177 % / 78.8414 % ||T1||/||T2|| : 0.4975 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 | | -0.156494 | | 5 3 | 1 1 | 8 | | 0.399978 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.859509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.089086 Printed all double excitations greater than 0.179063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4549 % Double Excitation Contribution (+/-): 0.1347 % / 1.4104 % ||T1||/||T2|| : 7.9826 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 | | 0.736323 | | 5 3 | 2 1 | 9 | | 0.645170 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.058350 | | 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.037837 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.044003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024860 ******************************************************************************* -------------------------- 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 0.6374336357 17.3454515688 2 1.0840778047 29.4992576565 3 1.3921100043 37.8812401885 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.455794867081011 @@ 8 2 -198.009150698084369 @@ 8 3 -197.701118498499767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0666 % Double Excitation Contribution : 99.9334 % ||T1||/||T2|| : 0.0258 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 | | 0.014199 | | 3 6 | 1 1 | 10 | | -0.014199 | | 6 3 | 1 1 | 6 | | -0.009483 | | 7 2 | 1 1 | 4 | | 0.009483 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702055 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.702055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.005160 Printed all double excitations greater than 0.199933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4793 % Double Excitation Contribution : 99.5207 % ||T1||/||T2|| : 0.0694 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 | | -0.043211 | | 3 6 | 1 1 | 10 | | -0.043211 | | 6 3 | 1 1 | 6 | | -0.021504 | | 7 2 | 1 1 | 4 | | -0.021504 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.687650 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.687650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.013846 Printed all double excitations greater than 0.199520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8847 % Double Excitation Contribution : 3.1153 % ||T1||/||T2|| : 5.5767 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 | | 0.688868 | | 3 6 | 1 1 | 10 | | -0.688868 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.074078 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.074078 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.042750 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.042750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035300 ******************************************************************************* -------------------------- 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 0.6409313276 17.4406286067 2 0.9951420125 27.0791916461 3 1.3491335819 36.7117922490 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.452297175190296 @@ 8 2 -198.098086490240746 @@ 8 3 -197.744094920810852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2672 % Double Excitation Contribution (+/-): 0.0543 % / 99.6785 % ||T1||/||T2|| : 0.0518 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 | | 0.028516 | | 3 6 | 1 1 | 10 | | 0.028516 | | 6 3 | 1 1 | 6 | | -0.018757 | | 7 2 | 1 1 | 4 | | -0.018757 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701164 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.010339 Printed all double excitations greater than 0.199733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3654 % Double Excitation Contribution (+/-): 0.0788 % / 98.5557 % ||T1||/||T2|| : 0.1177 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 | | -0.071093 | | 3 6 | 1 1 | 10 | | 0.071093 | | 6 3 | 1 1 | 6 | | -0.038929 | | 7 2 | 1 1 | 4 | | 0.038929 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.684321 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.684321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.023370 Printed all double excitations greater than 0.198630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0352 % Double Excitation Contribution (+/-): 0.2712 % / 0.6936 % ||T1||/||T2|| : 10.1318 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 | | 0.687779 | | 3 6 | 1 1 | 10 | | 0.687779 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.034921 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.034921 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026557 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.199033 Printed all double excitations greater than 0.019644 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 : -199.0932285027600130 Iter. 1: Coupled cluster CC3 energy : -199.1007327763007595 Iter. 2: Coupled cluster CC3 energy : -199.1003667753726063 Iter. 3: Coupled cluster CC3 energy : -199.1008753618087894 Iter. 4: Coupled cluster CC3 energy : -199.1009220710060106 Iter. 5: Coupled cluster CC3 energy : -199.1009003615535562 Iter. 6: Coupled cluster CC3 energy : -199.1009047170228428 Iter. 7: Coupled cluster CC3 energy : -199.1009043674073666 Iter. 8: Coupled cluster CC3 energy : -199.1009044952973284 Iter. 9: Coupled cluster CC3 energy : -199.1009044446862788 Iter. 10: Coupled cluster CC3 energy : -199.1009043988060228 Iter. 11: Coupled cluster CC3 energy : -199.1009044037657532 CC3 energy converged to within 0.10D-07 is -199.100904403766 Final 2-norm of the CC vector function: 1.89398453D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0932285028 Total CC3 energy: -199.1009044038 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2617 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.976534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4556362883 12.3984941009 2 0.4707821275 12.8106333501 3 0.9100544320 24.7638408019 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.645268115468724 @@ 1 2 -198.630122276283089 @@ 1 3 -198.190849971735673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0873 % Double Excitation Contribution : 99.9127 % ||T1||/||T2|| : 0.0296 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 | | -0.006357 | | 3 3 | 1 1 | 18 | | 0.006357 | | 6 6 | 1 1 | 32 | | 0.017986 | | 6 6 | 2 1 | 33 | | 0.008099 | | 7 7 | 1 1 | 34 | | -0.017986 | | 7 7 | 2 1 | 35 | | -0.008099 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.646679 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.646679 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.256989 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.256989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.005909 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5501 % Double Excitation Contribution : 99.4499 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.067173 | | 6 6 | 1 1 | 32 | | 0.018091 | | 7 7 | 1 1 | 34 | | 0.018091 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.631526 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.631526 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.284735 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.284735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.014834 Printed all double excitations greater than 0.199449 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.9800 % Double Excitation Contribution : 51.0200 % ||T1||/||T2|| : 0.9798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.692557 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.510284 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.304554 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.304554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.139971 Printed all double excitations greater than 0.142857 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457299 12.443746 2 0.472300 12.851928 3 0.911424 24.801112 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457266 12.442846 2 0.472270 12.851108 3 0.911406 24.800608 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.189498803107256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0877 % Double Excitation Contribution : 99.9123 % ||T1||/||T2|| : 0.0296 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 | | -0.006382 | | 3 3 | 1 1 | 18 | | 0.006382 | | 6 6 | 1 1 | 32 | | 0.018029 | | 6 6 | 2 1 | 33 | | 0.008094 | | 7 7 | 1 1 | 34 | | -0.018029 | | 7 7 | 2 1 | 35 | | -0.008094 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.646219 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.646219 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258100 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.258100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.005922 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5509 % Double Excitation Contribution : 99.4491 % ||T1||/||T2|| : 0.0744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.067208 | | 6 6 | 1 1 | 32 | | 0.018128 | | 7 7 | 1 1 | 34 | | 0.018128 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.631173 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.631173 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.285516 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.285516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.014845 Printed all double excitations greater than 0.199448 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.4701 % Double Excitation Contribution : 50.5299 % ||T1||/||T2|| : 0.9895 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 | | 0.696051 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.510695 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.300583 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.300583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.140670 Printed all double excitations greater than 0.142169 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= 0.472270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467098 12.710380 2 0.481301 13.096861 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= 0.481301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466911 12.705306 2 0.481130 13.092203 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= 0.481130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466915 12.705399 2 0.481133 13.092290 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.619771591563165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0898 % Double Excitation Contribution : 99.9102 % ||T1||/||T2|| : 0.0300 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 | | -0.006536 | | 3 3 | 1 1 | 18 | | 0.006536 | | 6 6 | 1 1 | 32 | | 0.018261 | | 6 6 | 2 1 | 33 | | 0.008075 | | 7 7 | 1 1 | 34 | | -0.018261 | | 7 7 | 2 1 | 35 | | -0.008075 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.643685 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.643685 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.264149 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.264149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.005993 Printed all double excitations greater than 0.199910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5562 % Double Excitation Contribution : 99.4438 % ||T1||/||T2|| : 0.0748 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 | | -0.067452 | | 6 6 | 1 1 | 32 | | 0.018345 | | 7 7 | 1 1 | 34 | | 0.018345 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.629239 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.629239 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.289753 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.289753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.014916 Printed all double excitations greater than 0.199443 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467208 12.713364 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467202 12.713205 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.633702701291696 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0899 % Double Excitation Contribution : 99.9101 % ||T1||/||T2|| : 0.0300 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 | | -0.006539 | | 3 3 | 1 1 | 18 | | 0.006539 | | 6 6 | 1 1 | 32 | | 0.018271 | | 6 6 | 2 1 | 33 | | 0.008077 | | 7 7 | 1 1 | 34 | | -0.018271 | | 7 7 | 2 1 | 35 | | -0.008077 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.643657 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.643657 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.264206 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.264206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.005995 Printed all double excitations greater than 0.199910 -------------------------- 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= 1.468556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9461965661 25.7473182982 2 1.3803262618 37.5605882454 3 1.4636959898 39.8291939453 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.154707837668866 @@ 1 2 -197.720578141948607 @@ 1 3 -197.637208413957353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4495 % Double Excitation Contribution (+/-): 0.1682 % / 1.3824 % ||T1||/||T2|| : 7.9683 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 | | 0.982352 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4457 % Double Excitation Contribution (+/-): 0.0921 % / 0.4621 % ||T1||/||T2|| : 13.3947 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 | | -0.514637 | | 3 3 | 1 1 | 18 | | -0.514637 | | 6 6 | 1 1 | 32 | | -0.461299 | | 7 7 | 1 1 | 34 | | -0.461299 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.024934 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.024934 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.021318 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.021318 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.015080 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.015080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0724 % / 0.5815 % ||T1||/||T2|| : 12.3263 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 | | -0.532735 | | 3 3 | 1 1 | 18 | | 0.532735 | | 6 6 | 1 1 | 32 | | -0.461291 | | 7 7 | 1 1 | 34 | | 0.461291 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.028207 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.028207 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.023586 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.023586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016172 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= 1.463696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946197 25.747332 2 1.380330 37.560698 3 1.463701 39.829324 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.637203621939335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4495 % Double Excitation Contribution (+/-): 0.1682 % / 1.3824 % ||T1||/||T2|| : 7.9684 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 | | 0.982352 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198443 Printed all double excitations greater than 0.024904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4457 % Double Excitation Contribution (+/-): 0.0921 % / 0.4621 % ||T1||/||T2|| : 13.3947 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 | | -0.514637 | | 3 3 | 1 1 | 18 | | -0.514637 | | 6 6 | 1 1 | 32 | | -0.461299 | | 7 7 | 1 1 | 34 | | -0.461299 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.024934 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.024934 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.021318 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.021318 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.015080 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.015080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0724 % / 0.5815 % ||T1||/||T2|| : 12.3263 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 | | -0.532735 | | 3 3 | 1 1 | 18 | | 0.532735 | | 6 6 | 1 1 | 32 | | -0.461291 | | 7 7 | 1 1 | 34 | | 0.461291 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.028207 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.028207 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.023586 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.023586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016172 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= 1.380330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946298 25.750068 2 1.380418 37.563089 Converged root to diff. -0.000088 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.720486223523096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4532 % Double Excitation Contribution (+/-): 0.1679 % / 1.3789 % ||T1||/||T2|| : 7.9780 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 | | 0.982370 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4480 % Double Excitation Contribution (+/-): 0.0919 % / 0.4602 % ||T1||/||T2|| : 13.4218 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 | | -0.514675 | | 3 3 | 1 1 | 18 | | -0.514675 | | 6 6 | 1 1 | 32 | | -0.461263 | | 7 7 | 1 1 | 34 | | -0.461263 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.024849 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.024849 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.021248 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.021248 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.015050 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.015050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014860 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.946298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946758 25.762588 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.946758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.946758 25.762586 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 -198.154146748113959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4702 % Double Excitation Contribution (+/-): 0.1671 % / 1.3626 % ||T1||/||T2|| : 8.0230 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 | | 0.982458 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.066137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024737 ******************************************************************************* -------------------------- 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= 1.374189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2234072586 6.0792207482 2 0.9499963931 25.8507168511 3 1.3488145649 36.7031113536 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.877497145198220 @@ 2 2 -198.150908010652728 @@ 2 3 -197.752089838863071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2873 % Double Excitation Contribution : 6.7127 % ||T1||/||T2|| : 3.7279 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 | | 0.960892 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.212806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0386 % Double Excitation Contribution : 95.9614 % ||T1||/||T2|| : 0.2051 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 | | -0.061074 | | 5 6 | 1 1 | 17 | | 0.182926 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.252689 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.930516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040193 Printed all double excitations greater than 0.195920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1378 % Double Excitation Contribution : 71.8622 % ||T1||/||T2|| : 0.6257 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 | | 0.515689 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.717449 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.326941 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.189495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.106090 Printed all double excitations greater than 0.169543 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= 1.348815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223442 6.080153 2 0.950732 25.870736 3 1.349327 36.717057 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= 1.349327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223441 6.080137 2 0.950717 25.870325 3 1.349317 36.716773 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.751587795739425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2968 % Double Excitation Contribution : 6.7032 % ||T1||/||T2|| : 3.7307 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 | | 0.960942 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.212606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0404 % Double Excitation Contribution : 95.9596 % ||T1||/||T2|| : 0.2052 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 | | -0.061120 | | 5 6 | 1 1 | 17 | | 0.182901 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.252977 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.930406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040201 Printed all double excitations greater than 0.195918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8582 % Double Excitation Contribution : 71.1418 % ||T1||/||T2|| : 0.6369 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 | | 0.522505 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.713066 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | 0.325130 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.188715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.107440 Printed all double excitations greater than 0.168691 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223953 6.094061 2 0.961113 26.153224 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223940 6.093723 2 0.960869 26.146571 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223940 6.093731 2 0.960875 26.146732 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.140029664977448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4286 % Double Excitation Contribution : 6.5714 % ||T1||/||T2|| : 3.7706 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 | | 0.961639 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.209821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.193317 Printed all double excitations greater than 0.051269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0612 % Double Excitation Contribution : 95.9388 % ||T1||/||T2|| : 0.2057 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 | | -0.061650 | | 5 6 | 1 1 | 17 | | 0.182400 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.256798 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.928952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.040305 Printed all double excitations greater than 0.195897 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224774 6.116409 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224773 6.116388 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.876131266712548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6167 % Double Excitation Contribution : 6.3833 % ||T1||/||T2|| : 3.8296 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 | | 0.962634 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.205787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193511 Printed all double excitations greater than 0.050530 ******************************************************************************* -------------------------- 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= 1.341025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1717847138 4.6744998476 2 0.8997967153 24.4847141316 3 1.2427836289 33.8178628156 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.929119690001414 @@ 2 2 -198.201107688440231 @@ 2 3 -197.858120774874720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5419 % Double Excitation Contribution (+/-): 0.1579 % / 1.3002 % ||T1||/||T2|| : 8.2209 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 | | 0.986280 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.084231 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5664 % Double Excitation Contribution (+/-): 1.5790 % / 89.8546 % ||T1||/||T2|| : 0.3061 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 | | -0.123855 | | 5 6 | 1 1 | 17 | | 0.247982 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.915060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.058537 Printed all double excitations greater than 0.191242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2229 % Double Excitation Contribution (+/-): 0.6588 % / 90.1183 % ||T1||/||T2|| : 0.3187 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 | | -0.068215 | | 5 6 | 1 1 | 17 | | 0.122406 | | 5 6 | 2 1 | 18 | | 0.248568 | | 5 6 | 3 1 | 19 | | 0.074026 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.901834 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.192971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.060738 Printed all double excitations greater than 0.190554 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= 1.242784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171883 4.677168 2 0.902640 24.562080 3 1.246018 33.905866 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= 1.246018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171880 4.677105 2 0.902549 24.559601 3 1.245915 33.903084 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= 1.245915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171880 4.677105 2 0.902552 24.559677 3 1.245919 33.903168 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.854985863598046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.1577 % / 1.2936 % ||T1||/||T2|| : 8.2403 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 | | 0.986320 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.083915 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6012 % Double Excitation Contribution (+/-): 1.5825 % / 89.8164 % ||T1||/||T2|| : 0.3068 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 | | -0.124240 | | 5 6 | 1 1 | 17 | | 0.247980 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.914409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.058656 Printed all double excitations greater than 0.191205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4462 % Double Excitation Contribution (+/-): 0.6651 % / 89.8887 % ||T1||/||T2|| : 0.3230 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 | | -0.068993 | | 5 6 | 1 1 | 17 | | 0.123118 | | 5 6 | 2 1 | 18 | | 0.252228 | | 5 6 | 3 1 | 19 | | 0.074091 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.899832 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.195028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.061469 Printed all double excitations greater than 0.190320 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172211 4.686108 2 0.911453 24.801906 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172205 4.685947 2 0.911242 24.796152 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172205 4.685949 2 0.911247 24.796286 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.189657649970144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5697 % Double Excitation Contribution (+/-): 0.1572 % / 1.2730 % ||T1||/||T2|| : 8.3016 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 | | 0.986441 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.082932 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7019 % Double Excitation Contribution (+/-): 1.5927 % / 89.7054 % ||T1||/||T2|| : 0.3087 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 | | -0.125496 | | 5 6 | 1 1 | 17 | | 0.247726 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.191590 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.912467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.058998 Printed all double excitations greater than 0.191100 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172844 4.703325 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172844 4.703326 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 -198.928060361004270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.1564 % / 1.2387 % ||T1||/||T2|| : 8.4072 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 | | 0.986647 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.081268 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023623 ******************************************************************************* -------------------------- 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= 1.374189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2234072586 6.0792207482 2 0.9499963931 25.8507168511 3 1.3488145649 36.7031113536 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.877497145198220 @@ 3 2 -198.150908010652728 @@ 3 3 -197.752089838863071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2873 % Double Excitation Contribution : 6.7127 % ||T1||/||T2|| : 3.7279 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 | | 0.960892 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.212806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193171 Printed all double excitations greater than 0.051818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0386 % Double Excitation Contribution : 95.9614 % ||T1||/||T2|| : 0.2051 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 | | -0.061074 | | 5 7 | 1 1 | 18 | | 0.182926 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.252689 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.930516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040193 Printed all double excitations greater than 0.195920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1378 % Double Excitation Contribution : 71.8622 % ||T1||/||T2|| : 0.6257 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 | | 0.515689 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.717449 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.326941 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.189495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.106090 Printed all double excitations greater than 0.169543 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= 1.348815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223442 6.080153 2 0.950732 25.870736 3 1.349327 36.717057 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= 1.349327 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223441 6.080137 2 0.950717 25.870325 3 1.349317 36.716773 Converged root to diff. 0.000010 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.751587795739425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2968 % Double Excitation Contribution : 6.7032 % ||T1||/||T2|| : 3.7307 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 | | 0.960942 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.212606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193181 Printed all double excitations greater than 0.051781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0404 % Double Excitation Contribution : 95.9596 % ||T1||/||T2|| : 0.2052 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 | | -0.061120 | | 5 7 | 1 1 | 18 | | 0.182901 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.252977 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.930406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.040201 Printed all double excitations greater than 0.195918 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.8582 % Double Excitation Contribution : 71.1418 % ||T1||/||T2|| : 0.6369 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 | | 0.522505 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.713066 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.325130 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.188715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.107440 Printed all double excitations greater than 0.168691 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223953 6.094061 2 0.961113 26.153224 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223940 6.093723 2 0.960869 26.146571 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223940 6.093731 2 0.960875 26.146732 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.140029664977448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4286 % Double Excitation Contribution : 6.5714 % ||T1||/||T2|| : 3.7706 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 | | 0.961639 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.209821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.193317 Printed all double excitations greater than 0.051269 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0612 % Double Excitation Contribution : 95.9388 % ||T1||/||T2|| : 0.2057 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 | | -0.061650 | | 5 7 | 1 1 | 18 | | 0.182400 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.256798 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.928952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.040305 Printed all double excitations greater than 0.195897 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224774 6.116409 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224773 6.116388 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.876131266712548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6167 % Double Excitation Contribution : 6.3833 % ||T1||/||T2|| : 3.8296 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 | | 0.962634 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.205787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193511 Printed all double excitations greater than 0.050530 ******************************************************************************* -------------------------- 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= 1.341025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1717847138 4.6744998476 2 0.8997967153 24.4847141316 3 1.2427836289 33.8178628156 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.929119690001414 @@ 3 2 -198.201107688440231 @@ 3 3 -197.858120774874720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5419 % Double Excitation Contribution (+/-): 0.1579 % / 1.3002 % ||T1||/||T2|| : 8.2209 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 | | 0.986280 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.084231 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5664 % Double Excitation Contribution (+/-): 1.5790 % / 89.8546 % ||T1||/||T2|| : 0.3061 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 | | -0.123855 | | 5 7 | 1 1 | 18 | | 0.247982 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.915060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.058537 Printed all double excitations greater than 0.191242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2229 % Double Excitation Contribution (+/-): 0.6588 % / 90.1183 % ||T1||/||T2|| : 0.3187 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 | | -0.068215 | | 5 7 | 1 1 | 18 | | 0.122406 | | 5 7 | 2 1 | 19 | | 0.248568 | | 5 7 | 3 1 | 20 | | 0.074026 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.901834 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.192971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.060738 Printed all double excitations greater than 0.190554 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= 1.242784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171883 4.677168 2 0.902640 24.562080 3 1.246018 33.905866 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= 1.246018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171880 4.677105 2 0.902549 24.559601 3 1.245915 33.903084 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= 1.245915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171880 4.677105 2 0.902552 24.559677 3 1.245919 33.903168 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.854985863598074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5487 % Double Excitation Contribution (+/-): 0.1577 % / 1.2936 % ||T1||/||T2|| : 8.2403 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 | | 0.986320 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.083915 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198543 Printed all double excitations greater than 0.024094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.6012 % Double Excitation Contribution (+/-): 1.5825 % / 89.8164 % ||T1||/||T2|| : 0.3068 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 | | -0.124240 | | 5 7 | 1 1 | 18 | | 0.247980 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.914409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.058656 Printed all double excitations greater than 0.191205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4462 % Double Excitation Contribution (+/-): 0.6651 % / 89.8887 % ||T1||/||T2|| : 0.3230 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 | | -0.068993 | | 5 7 | 1 1 | 18 | | 0.123118 | | 5 7 | 2 1 | 19 | | 0.252228 | | 5 7 | 3 1 | 20 | | 0.074091 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.899832 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.195028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.061469 Printed all double excitations greater than 0.190320 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.902552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172211 4.686108 2 0.911453 24.801906 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172205 4.685947 2 0.911242 24.796152 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.911242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172205 4.685949 2 0.911247 24.796286 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.189657649970144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5697 % Double Excitation Contribution (+/-): 0.1572 % / 1.2730 % ||T1||/||T2|| : 8.3016 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 | | 0.986441 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.082932 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7019 % Double Excitation Contribution (+/-): 1.5927 % / 89.7054 % ||T1||/||T2|| : 0.3087 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 | | -0.125496 | | 5 7 | 1 1 | 18 | | 0.247726 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.191590 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.912467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.058998 Printed all double excitations greater than 0.191100 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172844 4.703325 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172844 4.703326 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 -198.928060361004270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6049 % Double Excitation Contribution (+/-): 0.1564 % / 1.2387 % ||T1||/||T2|| : 8.4072 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 | | 0.986647 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.081268 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198600 Printed all double excitations greater than 0.023623 ******************************************************************************* -------------------------- 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= 1.531146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4393361636 11.9549451446 2 0.9274603803 25.2374807479 3 1.5266692681 41.5427840167 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.661568240183243 @@ 4 2 -198.173444023463304 @@ 4 3 -197.574235135631426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0424 % Double Excitation Contribution : 99.9576 % ||T1||/||T2|| : 0.0206 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 | | -0.004338 | | 3 2 | 1 1 | 4 | | -0.004338 | | 6 7 | 1 1 | 12 | | 0.012518 | | 6 7 | 2 1 | 13 | | 0.005796 | | 7 6 | 1 1 | 10 | | 0.012518 | | 7 6 | 2 1 | 11 | | 0.005796 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.928287 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.348696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.004121 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1131 % Double Excitation Contribution : 99.8869 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.020582 | | 2 3 | 2 1 | 7 | | 0.007096 | | 3 2 | 1 1 | 4 | | 0.020582 | | 3 2 | 2 1 | 5 | | 0.007096 | | 6 7 | 1 1 | 12 | | 0.009222 | | 7 6 | 1 1 | 10 | | 0.009222 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.344286 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.925322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.006726 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1058 % Double Excitation Contribution : 1.8942 % ||T1||/||T2|| : 7.1967 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 | | -0.542571 | | 3 2 | 1 1 | 4 | | 0.542571 | | 6 7 | 1 1 | 12 | | -0.442878 | | 7 6 | 1 1 | 10 | | 0.442878 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.028368 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.028368 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.054110 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.054110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027526 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= 1.526669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439489 11.959104 2 0.927768 25.245864 3 1.526674 41.542916 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.574230282254547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0424 % Double Excitation Contribution : 99.9576 % ||T1||/||T2|| : 0.0206 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 | | -0.004336 | | 3 2 | 1 1 | 4 | | -0.004336 | | 6 7 | 1 1 | 12 | | 0.012517 | | 6 7 | 2 1 | 13 | | 0.005796 | | 7 6 | 1 1 | 10 | | 0.012517 | | 7 6 | 2 1 | 11 | | 0.005796 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.928219 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.348876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.004120 Printed all double excitations greater than 0.199958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1133 % Double Excitation Contribution : 99.8867 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.020598 | | 2 3 | 2 1 | 7 | | 0.007095 | | 3 2 | 1 1 | 4 | | 0.020598 | | 3 2 | 2 1 | 5 | | 0.007095 | | 6 7 | 1 1 | 12 | | 0.009226 | | 7 6 | 1 1 | 10 | | 0.009226 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.344456 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.925246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.006731 Printed all double excitations greater than 0.199887 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1058 % Double Excitation Contribution : 1.8942 % ||T1||/||T2|| : 7.1967 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 | | -0.542571 | | 3 2 | 1 1 | 4 | | 0.542571 | | 6 7 | 1 1 | 12 | | -0.442878 | | 7 6 | 1 1 | 10 | | 0.442878 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.028368 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.028368 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.054110 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.054110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198097 Printed all double excitations greater than 0.027526 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.927768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456861 12.431826 2 0.961921 26.175197 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.961921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456006 12.408566 2 0.960285 26.130680 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.960285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456048 12.409691 2 0.960364 26.132837 Converged root to diff. -0.000079 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.140540302709809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution : 99.9557 % ||T1||/||T2|| : 0.0211 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 | | -0.004535 | | 3 2 | 1 1 | 4 | | -0.004535 | | 6 7 | 1 1 | 12 | | 0.012820 | | 6 7 | 2 1 | 13 | | 0.005767 | | 7 6 | 1 1 | 10 | | 0.012820 | | 7 6 | 2 1 | 11 | | 0.005767 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.921248 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.366559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.004212 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1380 % Double Excitation Contribution : 99.8620 % ||T1||/||T2|| : 0.0372 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 | | 0.022629 | | 3 2 | 1 1 | 4 | | 0.022629 | | 6 7 | 1 1 | 12 | | 0.010917 | | 7 6 | 1 1 | 10 | | 0.010917 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.360658 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.917238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.007428 Printed all double excitations greater than 0.199862 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467427 12.719333 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467196 12.713051 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.467196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.467201 12.713179 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.633703656688624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0456 % Double Excitation Contribution : 99.9544 % ||T1||/||T2|| : 0.0214 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 | | -0.004662 | | 3 2 | 1 1 | 4 | | -0.004662 | | 6 7 | 1 1 | 12 | | 0.013016 | | 6 7 | 2 1 | 13 | | 0.005754 | | 7 6 | 1 1 | 10 | | 0.013016 | | 7 6 | 2 1 | 11 | | 0.005754 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.917130 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.376566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.004271 Printed all double excitations greater than 0.199954 ******************************************************************************* -------------------------- 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= 1.468556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4147601805 11.2861986261 2 0.8571944136 23.3254465305 3 1.4636960007 39.8291942413 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.686144223283179 @@ 4 2 -198.243709990187227 @@ 4 3 -197.637208403078489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1637 % Double Excitation Contribution (+/-): 0.0569 % / 99.7794 % ||T1||/||T2|| : 0.0405 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 | | -0.025088 | | 6 7 | 2 1 | 13 | | -0.011888 | | 7 6 | 1 1 | 10 | | 0.025088 | | 7 6 | 2 1 | 11 | | 0.011888 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.953098 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.269531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.008092 Printed all double excitations greater than 0.199836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3805 % Double Excitation Contribution (+/-): 0.0732 % / 99.5463 % ||T1||/||T2|| : 0.0618 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 | | -0.038679 | | 2 3 | 2 1 | 7 | | -0.014088 | | 3 2 | 1 1 | 4 | | 0.038679 | | 3 2 | 2 1 | 5 | | 0.014088 | | 6 7 | 1 1 | 12 | | -0.013864 | | 7 6 | 1 1 | 10 | | 0.013864 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.264807 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.949934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.012337 Printed all double excitations greater than 0.199619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0724 % / 0.5815 % ||T1||/||T2|| : 12.3263 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 | | -0.532736 | | 3 2 | 1 1 | 4 | | -0.532736 | | 6 7 | 1 1 | 12 | | -0.461290 | | 7 6 | 1 1 | 10 | | -0.461290 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.028206 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.028206 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.023586 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.023586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016172 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= 1.463696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414947 11.291291 2 0.857506 23.333927 3 1.463701 39.829325 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.637203611009198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1638 % Double Excitation Contribution (+/-): 0.0569 % / 99.7793 % ||T1||/||T2|| : 0.0405 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 | | -0.025094 | | 6 7 | 2 1 | 13 | | -0.011890 | | 7 6 | 1 1 | 10 | | 0.025094 | | 7 6 | 2 1 | 11 | | 0.011890 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.953023 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.269791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.008094 Printed all double excitations greater than 0.199836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3809 % Double Excitation Contribution (+/-): 0.0732 % / 99.5458 % ||T1||/||T2|| : 0.0618 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 | | -0.038701 | | 2 3 | 2 1 | 7 | | -0.014088 | | 3 2 | 1 1 | 4 | | 0.038701 | | 3 2 | 2 1 | 5 | | 0.014088 | | 6 7 | 1 1 | 12 | | -0.013881 | | 7 6 | 1 1 | 10 | | 0.013881 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.265056 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.949850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.012344 Printed all double excitations greater than 0.199619 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3461 % Double Excitation Contribution (+/-): 0.0724 % / 0.5815 % ||T1||/||T2|| : 12.3263 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 | | -0.532736 | | 3 2 | 1 1 | 4 | | -0.532736 | | 6 7 | 1 1 | 12 | | -0.461290 | | 7 6 | 1 1 | 10 | | -0.461290 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.028206 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.028206 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.023586 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.023586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016172 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.857506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.434501 11.823371 2 0.890007 24.218314 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.890007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433609 11.799099 2 0.888535 24.178275 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.888535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.433650 11.800205 2 0.888602 24.180095 Converged root to diff. -0.000067 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.212302246364374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1724 % Double Excitation Contribution (+/-): 0.0567 % / 99.7709 % ||T1||/||T2|| : 0.0416 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 | | -0.025840 | | 6 7 | 2 1 | 13 | | -0.011840 | | 7 6 | 1 1 | 10 | | 0.025840 | | 7 6 | 2 1 | 11 | | 0.011840 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.945666 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.293777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.008304 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4590 % Double Excitation Contribution (+/-): 0.0733 % / 99.4677 % ||T1||/||T2|| : 0.0679 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 | | -0.042239 | | 2 3 | 2 1 | 7 | | -0.014213 | | 3 2 | 1 1 | 4 | | 0.042239 | | 3 2 | 2 1 | 5 | | 0.014213 | | 6 7 | 1 1 | 12 | | -0.017044 | | 7 6 | 1 1 | 10 | | 0.017044 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.287471 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.941329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.013550 Printed all double excitations greater than 0.199540 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.433650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444955 12.107851 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444702 12.100953 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.444702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.444708 12.101108 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.656196861827368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1774 % Double Excitation Contribution (+/-): 0.0565 % / 99.7660 % ||T1||/||T2|| : 0.0422 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 | | -0.026263 | | 6 7 | 2 1 | 13 | | -0.011818 | | 7 6 | 1 1 | 10 | | 0.026263 | | 7 6 | 2 1 | 11 | | 0.011818 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.941626 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.306103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.008425 Printed all double excitations greater than 0.199822 ******************************************************************************* -------------------------- 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= 1.100764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6415099213 17.4563729438 2 0.8696927770 23.6655443007 3 0.9211022434 25.0644670413 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.459394482437773 @@ 5 2 -198.231211626724672 @@ 5 3 -198.179802160386458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8783 % Double Excitation Contribution : 5.1217 % ||T1||/||T2|| : 4.3040 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 | | 0.946980 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149805 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049107 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.064810 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.064810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194811 Printed all double excitations greater than 0.045262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1306 % Double Excitation Contribution : 99.8694 % ||T1||/||T2|| : 0.0362 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 | | -0.020474 | | 3 7 | 1 1 | 35 | | 0.020474 | | 6 2 | 1 1 | 19 | | -0.013293 | | 7 3 | 1 1 | 21 | | 0.013293 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696383 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.007227 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6327 % Double Excitation Contribution : 95.3673 % ||T1||/||T2|| : 0.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.201866 | | 5 1 | 1 3 | 13 | | -0.057326 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.669082 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.669082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.043047 Printed all double excitations greater than 0.195312 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.921102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642570 17.485208 2 0.879772 23.939808 3 0.929941 25.304987 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.929941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642521 17.483897 2 0.879301 23.926990 3 0.929529 25.293758 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.929529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642524 17.483958 2 0.879323 23.927592 3 0.929548 25.294285 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.171356520440725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9086 % Double Excitation Contribution : 5.0914 % ||T1||/||T2|| : 4.3175 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 | | 0.946929 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149775 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049328 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.063621 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.063621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1384 % Double Excitation Contribution : 99.8616 % ||T1||/||T2|| : 0.0372 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 | | -0.021213 | | 3 7 | 1 1 | 35 | | 0.021213 | | 6 2 | 1 1 | 19 | | -0.013594 | | 7 3 | 1 1 | 21 | | 0.013594 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696029 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.007441 Printed all double excitations greater than 0.199862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7535 % Double Excitation Contribution : 95.2465 % ||T1||/||T2|| : 0.2234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | -0.205357 | | 5 1 | 1 3 | 13 | | -0.054172 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.668341 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.668341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.043605 Printed all double excitations greater than 0.195189 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642801 17.491492 2 0.881967 23.999546 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642786 17.491110 2 0.881830 23.995811 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.642787 17.491129 2 0.881837 23.996005 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.219067409333036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9159 % Double Excitation Contribution : 5.0841 % ||T1||/||T2|| : 4.3208 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 | | 0.946918 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149764 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049382 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.063330 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.063330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.194850 Printed all double excitations greater than 0.045096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1404 % Double Excitation Contribution : 99.8596 % ||T1||/||T2|| : 0.0375 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 | | -0.021400 | | 3 7 | 1 1 | 35 | | 0.021400 | | 6 2 | 1 1 | 19 | | -0.013666 | | 7 3 | 1 1 | 21 | | 0.013666 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695938 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.007495 Printed all double excitations greater than 0.199860 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.642787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644008 17.524361 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644003 17.524206 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.456901662474422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9508 % Double Excitation Contribution : 5.0492 % ||T1||/||T2|| : 4.3365 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 | | 0.946862 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.149692 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049615 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.061991 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.061991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044941 ******************************************************************************* -------------------------- 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= 1.222636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3444421375 9.3727473414 2 0.5315786869 14.4649918859 3 1.2183752926 33.1536782000 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.756462266273161 @@ 5 2 -198.569325716907656 @@ 5 3 -197.882529111122693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4925 % Double Excitation Contribution (+/-): 0.0990 % / 0.4085 % ||T1||/||T2|| : 14.0016 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 | | 0.989433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015783 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6079 % Double Excitation Contribution (+/-): 0.0564 % / 99.3357 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.023972 | | 3 7 | 1 1 | 35 | | 0.023972 | | 5 1 | 1 2 | 7 | | 0.023636 | | 5 1 | 1 3 | 13 | | 0.058938 | | 6 2 | 1 1 | 19 | | -0.016347 | | 7 3 | 1 1 | 21 | | -0.016347 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699585 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.699585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.015594 Printed all double excitations greater than 0.199391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3995 % Double Excitation Contribution (+/-): 0.1289 % / 2.4716 % ||T1||/||T2|| : 6.1200 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 | | -0.243833 | | 3 7 | 1 1 | 35 | | -0.243833 | | 5 1 | 1 2 | 7 | | -0.897696 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.124485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032252 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= 1.218375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344448 9.372895 2 0.531668 14.467415 3 1.218374 33.153652 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.882530075846063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4925 % Double Excitation Contribution (+/-): 0.0990 % / 0.4085 % ||T1||/||T2|| : 14.0019 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 | | 0.989433 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015783 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6077 % Double Excitation Contribution (+/-): 0.0564 % / 99.3360 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.023974 | | 3 7 | 1 1 | 35 | | 0.023974 | | 5 1 | 1 2 | 7 | | 0.023644 | | 5 1 | 1 3 | 13 | | 0.058912 | | 6 2 | 1 1 | 19 | | -0.016346 | | 7 3 | 1 1 | 21 | | -0.016346 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699585 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.699585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.015590 Printed all double excitations greater than 0.199391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3995 % Double Excitation Contribution (+/-): 0.1289 % / 2.4716 % ||T1||/||T2|| : 6.1200 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 | | -0.243833 | | 3 7 | 1 1 | 35 | | -0.243833 | | 5 1 | 1 2 | 7 | | -0.897697 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.124485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197382 Printed all double excitations greater than 0.032252 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= 0.531668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345306 9.396265 2 0.544343 14.812329 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= 0.544343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345294 9.395940 2 0.544135 14.806677 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= 0.544135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345295 9.395946 2 0.544139 14.806770 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.556765618121005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4979 % Double Excitation Contribution (+/-): 0.0987 % / 0.4034 % ||T1||/||T2|| : 14.0770 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 | | 0.989459 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015702 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199497 Printed all double excitations greater than 0.014172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5820 % Double Excitation Contribution (+/-): 0.0558 % / 99.3622 % ||T1||/||T2|| : 0.0765 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 | | 0.024724 | | 3 7 | 1 1 | 35 | | 0.024724 | | 5 1 | 1 2 | 7 | | 0.024596 | | 5 1 | 1 3 | 13 | | 0.055539 | | 6 2 | 1 1 | 19 | | -0.016546 | | 7 3 | 1 1 | 21 | | -0.016546 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699706 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.699706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.015258 Printed all double excitations greater than 0.199417 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345503 9.401620 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.345503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345503 9.401615 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 -198.755401413811086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4989 % Double Excitation Contribution (+/-): 0.0986 % / 0.4025 % ||T1||/||T2|| : 14.0906 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 | | 0.989463 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.015684 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014158 ******************************************************************************* -------------------------- 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= 1.493080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663335207 9.9684421795 2 0.8137038795 22.1420088982 3 1.3766180457 37.4596825514 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.734570883113207 @@ 6 2 -198.287200524265614 @@ 6 3 -197.724286358083361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0692 % Double Excitation Contribution : 16.9308 % ||T1||/||T2|| : 2.2150 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 | | 0.906995 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.376696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182285 Printed all double excitations greater than 0.082294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8747 % Double Excitation Contribution : 87.1253 % ||T1||/||T2|| : 0.3844 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 | | 0.347390 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.905624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.071763 Printed all double excitations greater than 0.186682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1435 % Double Excitation Contribution : 96.8565 % ||T1||/||T2|| : 0.1802 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 | | -0.150494 | | 5 2 | 1 1 | 7 | | 0.059758 | | 5 2 | 2 1 | 8 | | 0.062921 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.633319 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.723043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.035460 Printed all double excitations greater than 0.196831 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= 1.376618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366686 9.978044 2 0.817173 22.236421 3 1.379289 37.532366 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= 1.379289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366679 9.977839 2 0.817095 22.234283 3 1.379229 37.530734 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.721675276659283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2841 % Double Excitation Contribution : 16.7159 % ||T1||/||T2|| : 2.2321 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 | | 0.908179 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.373922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182520 Printed all double excitations greater than 0.081770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8080 % Double Excitation Contribution : 87.1920 % ||T1||/||T2|| : 0.3833 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 | | 0.346308 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.905727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.071577 Printed all double excitations greater than 0.186753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1984 % Double Excitation Contribution : 96.8016 % ||T1||/||T2|| : 0.1818 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 | | -0.152063 | | 5 2 | 1 1 | 7 | | 0.060025 | | 5 2 | 2 1 | 8 | | 0.063214 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.633937 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.721988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.035768 Printed all double excitations greater than 0.196776 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.817095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368207 10.019423 2 0.831242 22.619239 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.831242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368171 10.018435 2 0.830931 22.610772 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.830931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368171 10.018455 2 0.830938 22.610962 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.269966813370729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1192 % Double Excitation Contribution : 15.8808 % ||T1||/||T2|| : 2.3015 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 | | 0.912761 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.362950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.183433 Printed all double excitations greater than 0.079701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5180 % Double Excitation Contribution : 87.4820 % ||T1||/||T2|| : 0.3783 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 | | 0.341593 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.906326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.070762 Printed all double excitations greater than 0.187064 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369242 10.047599 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369240 10.047540 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.731664097069228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6436 % Double Excitation Contribution : 15.3564 % ||T1||/||T2|| : 2.3478 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 | | 0.915626 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.355903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.184004 Printed all double excitations greater than 0.078374 ******************************************************************************* -------------------------- 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= 1.457162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3417994107 9.3008350869 2 0.7310578841 19.8930969647 3 1.3937486576 37.9258302137 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.759104993079404 @@ 6 2 -198.369846519638287 @@ 6 3 -197.707155746180234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8447 % Double Excitation Contribution (+/-): 0.1264 % / 3.0289 % ||T1||/||T2|| : 5.5401 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 | | 0.978081 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.155955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5497 % Double Excitation Contribution (+/-): 1.1866 % / 74.2638 % ||T1||/||T2|| : 0.5704 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 | | -0.131358 | | 5 2 | 1 1 | 7 | | 0.468769 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.839737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.099095 Printed all double excitations greater than 0.173724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9860 % Double Excitation Contribution (+/-): 0.7790 % / 85.2350 % ||T1||/||T2|| : 0.4032 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 | | -0.138541 | | 1 6 | 2 1 | 19 | | 0.233692 | | 5 2 | 2 1 | 8 | | -0.234697 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.492667 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.749923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.074796 Printed all double excitations greater than 0.185487 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= 1.393749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341914 9.303945 2 0.733138 19.949709 3 1.395283 37.967579 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= 1.395283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341913 9.303922 2 0.733090 19.948394 3 1.395251 37.966719 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.705653120919436 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8715 % Double Excitation Contribution (+/-): 0.1264 % / 3.0021 % ||T1||/||T2|| : 5.5645 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 | | 0.978222 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.155122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5085 % Double Excitation Contribution (+/-): 1.1896 % / 74.3020 % ||T1||/||T2|| : 0.5698 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 | | -0.131725 | | 5 2 | 1 1 | 7 | | 0.468136 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.839814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.099012 Printed all double excitations greater than 0.173772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2330 % Double Excitation Contribution (+/-): 0.7802 % / 84.9868 % ||T1||/||T2|| : 0.4074 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 | | -0.140733 | | 1 6 | 2 1 | 19 | | 0.235334 | | 5 2 | 2 1 | 8 | | -0.236917 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.493872 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.747287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.075453 Printed all double excitations greater than 0.185221 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= 0.733090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343004 9.333604 2 0.751159 20.440084 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= 0.751159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342982 9.333012 2 0.750740 20.428687 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= 0.750740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342982 9.333018 2 0.750750 20.428947 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.350154402508934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0873 % Double Excitation Contribution (+/-): 0.1269 % / 2.7858 % ||T1||/||T2|| : 5.7734 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 | | 0.979355 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.148234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0917 % Double Excitation Contribution (+/-): 1.2130 % / 74.6952 % ||T1||/||T2|| : 0.5634 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 | | -0.134909 | | 5 2 | 1 1 | 7 | | 0.461961 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.840913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.098167 Printed all double excitations greater than 0.174251 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343566 9.348918 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343567 9.348926 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 -198.757337685588141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1840 % Double Excitation Contribution (+/-): 0.1272 % / 2.6889 % ||T1||/||T2|| : 5.8746 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 | | 0.979863 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.145044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033562 ******************************************************************************* -------------------------- 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= 1.493080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3663335207 9.9684421795 2 0.8137038795 22.1420088982 3 1.3766180457 37.4596825514 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.734570883113236 @@ 7 2 -198.287200524265614 @@ 7 3 -197.724286358083361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0692 % Double Excitation Contribution : 16.9308 % ||T1||/||T2|| : 2.2150 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 | | 0.906995 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.376696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182285 Printed all double excitations greater than 0.082294 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8747 % Double Excitation Contribution : 87.1253 % ||T1||/||T2|| : 0.3844 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 | | 0.347390 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.905624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.071763 Printed all double excitations greater than 0.186682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1435 % Double Excitation Contribution : 96.8565 % ||T1||/||T2|| : 0.1802 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 | | -0.150494 | | 5 3 | 1 1 | 8 | | 0.059758 | | 5 3 | 2 1 | 9 | | 0.062921 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.633319 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.723043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.035460 Printed all double excitations greater than 0.196831 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= 1.376618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366686 9.978044 2 0.817173 22.236421 3 1.379289 37.532366 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= 1.379289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366679 9.977839 2 0.817095 22.234283 3 1.379229 37.530734 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.721675276659283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2841 % Double Excitation Contribution : 16.7159 % ||T1||/||T2|| : 2.2321 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 | | 0.908179 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.373922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.182520 Printed all double excitations greater than 0.081770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8080 % Double Excitation Contribution : 87.1920 % ||T1||/||T2|| : 0.3833 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 | | 0.346308 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.905727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.071577 Printed all double excitations greater than 0.186753 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1984 % Double Excitation Contribution : 96.8016 % ||T1||/||T2|| : 0.1818 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 | | -0.152063 | | 5 3 | 1 1 | 8 | | 0.060025 | | 5 3 | 2 1 | 9 | | 0.063214 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.633937 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.721988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.035768 Printed all double excitations greater than 0.196776 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.817095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368207 10.019423 2 0.831242 22.619239 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.831242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368171 10.018435 2 0.830931 22.610772 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.830931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.368171 10.018455 2 0.830938 22.610962 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.269966813370729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1192 % Double Excitation Contribution : 15.8808 % ||T1||/||T2|| : 2.3015 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 | | 0.912761 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.362950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.183433 Printed all double excitations greater than 0.079701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5180 % Double Excitation Contribution : 87.4820 % ||T1||/||T2|| : 0.3783 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 | | 0.341593 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.906326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.070762 Printed all double excitations greater than 0.187064 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.368171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369242 10.047599 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.369242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369240 10.047540 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.731664097069228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6436 % Double Excitation Contribution : 15.3564 % ||T1||/||T2|| : 2.3478 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 | | 0.915626 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.355903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.184004 Printed all double excitations greater than 0.078374 ******************************************************************************* -------------------------- 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= 1.457162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3417994107 9.3008350873 2 0.7310578841 19.8930969644 3 1.3937486576 37.9258302131 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.759104993064398 @@ 7 2 -198.369846519651134 @@ 7 3 -197.707155746202915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8447 % Double Excitation Contribution (+/-): 0.1264 % / 3.0289 % ||T1||/||T2|| : 5.5401 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 | | 0.978081 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.155955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5497 % Double Excitation Contribution (+/-): 1.1866 % / 74.2638 % ||T1||/||T2|| : 0.5704 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 | | -0.131358 | | 5 3 | 1 1 | 8 | | 0.468769 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.839737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.099095 Printed all double excitations greater than 0.173724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9860 % Double Excitation Contribution (+/-): 0.7790 % / 85.2350 % ||T1||/||T2|| : 0.4032 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 | | -0.138541 | | 1 7 | 2 1 | 20 | | 0.233692 | | 5 3 | 2 1 | 9 | | -0.234697 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.492667 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.749923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.074796 Printed all double excitations greater than 0.185487 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= 1.393749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341914 9.303945 2 0.733138 19.949709 3 1.395283 37.967579 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= 1.395283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341913 9.303922 2 0.733090 19.948394 3 1.395251 37.966719 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.705653120880612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8715 % Double Excitation Contribution (+/-): 0.1264 % / 3.0021 % ||T1||/||T2|| : 5.5645 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 | | 0.978222 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.155122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5085 % Double Excitation Contribution (+/-): 1.1896 % / 74.3020 % ||T1||/||T2|| : 0.5698 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 | | -0.131725 | | 5 3 | 1 1 | 8 | | 0.468136 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.839814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.099012 Printed all double excitations greater than 0.173772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2330 % Double Excitation Contribution (+/-): 0.7802 % / 84.9868 % ||T1||/||T2|| : 0.4074 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 | | -0.140733 | | 1 7 | 2 1 | 20 | | 0.235334 | | 5 3 | 2 1 | 9 | | -0.236917 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.493872 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.747287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.075453 Printed all double excitations greater than 0.185221 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= 0.733090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343004 9.333604 2 0.751159 20.440084 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= 0.751159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342982 9.333012 2 0.750740 20.428687 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= 0.750740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342982 9.333018 2 0.750750 20.428947 Converged root to diff. -0.000010 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.350154402508991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0873 % Double Excitation Contribution (+/-): 0.1269 % / 2.7858 % ||T1||/||T2|| : 5.7734 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 | | 0.979355 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.148234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0917 % Double Excitation Contribution (+/-): 1.2130 % / 74.6952 % ||T1||/||T2|| : 0.5634 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 | | -0.134909 | | 5 3 | 1 1 | 8 | | 0.461961 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.840913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.098167 Printed all double excitations greater than 0.174251 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343566 9.348918 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.343566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.343567 9.348926 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 -198.757337685588141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1840 % Double Excitation Contribution (+/-): 0.1272 % / 2.6889 % ||T1||/||T2|| : 5.8746 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 | | 0.979863 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.145044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197164 Printed all double excitations greater than 0.033562 ******************************************************************************* -------------------------- 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= 1.392110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5205809877 14.1657292697 2 0.8507282870 23.1494942763 3 1.3901018283 37.8265949417 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.580323416029756 @@ 8 2 -198.250176116747213 @@ 8 3 -197.710802575435821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0482 % Double Excitation Contribution : 99.9518 % ||T1||/||T2|| : 0.0220 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 | | 0.011552 | | 2 7 | 2 1 | 13 | | 0.004480 | | 3 6 | 1 1 | 10 | | -0.011552 | | 3 6 | 2 1 | 11 | | -0.004480 | | 6 3 | 1 1 | 6 | | -0.008357 | | 7 2 | 1 1 | 4 | | 0.008357 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701831 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004391 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1163 % Double Excitation Contribution : 99.8837 % ||T1||/||T2|| : 0.0341 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 | | -0.019060 | | 3 6 | 1 1 | 10 | | -0.019060 | | 6 3 | 1 1 | 6 | | -0.012733 | | 7 2 | 1 1 | 4 | | -0.012733 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697059 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.006822 Printed all double excitations greater than 0.199884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1394 % Double Excitation Contribution : 3.8606 % ||T1||/||T2|| : 4.9903 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 | | 0.685235 | | 3 6 | 1 1 | 10 | | -0.685235 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.087317 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.087317 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.051735 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.051735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039297 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= 1.390102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520627 14.166980 2 0.850872 23.153403 3 1.390100 37.826540 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.710804590731044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0482 % Double Excitation Contribution : 99.9518 % ||T1||/||T2|| : 0.0220 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 | | 0.011553 | | 2 7 | 2 1 | 13 | | 0.004480 | | 3 6 | 1 1 | 10 | | -0.011553 | | 3 6 | 2 1 | 11 | | -0.004480 | | 6 3 | 1 1 | 6 | | -0.008357 | | 7 2 | 1 1 | 4 | | 0.008357 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701831 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004391 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1164 % Double Excitation Contribution : 99.8836 % ||T1||/||T2|| : 0.0341 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 | | -0.019063 | | 3 6 | 1 1 | 10 | | -0.019063 | | 6 3 | 1 1 | 6 | | -0.012736 | | 7 2 | 1 1 | 4 | | -0.012736 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697055 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.006823 Printed all double excitations greater than 0.199884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1394 % Double Excitation Contribution : 3.8606 % ||T1||/||T2|| : 4.9903 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 | | 0.685235 | | 3 6 | 1 1 | 10 | | -0.685235 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.087317 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.087317 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.051735 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.051735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039297 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531718 14.468773 2 0.883433 24.039424 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.883433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531111 14.452261 2 0.881754 23.993741 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.881754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.531142 14.453117 2 0.881841 23.996123 Converged root to diff. -0.000088 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.219063084400176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0500 % Double Excitation Contribution : 99.9500 % ||T1||/||T2|| : 0.0224 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 | | 0.011864 | | 2 7 | 2 1 | 13 | | 0.004488 | | 3 6 | 1 1 | 10 | | -0.011864 | | 3 6 | 2 1 | 11 | | -0.004488 | | 6 3 | 1 1 | 6 | | -0.008457 | | 7 2 | 1 1 | 4 | | 0.008457 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701851 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004473 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1406 % Double Excitation Contribution : 99.8594 % ||T1||/||T2|| : 0.0375 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 | | -0.021417 | | 3 6 | 1 1 | 10 | | -0.021417 | | 6 3 | 1 1 | 6 | | -0.013664 | | 7 2 | 1 1 | 4 | | -0.013664 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695942 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.007499 Printed all double excitations greater than 0.199859 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.531142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537313 14.621038 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537211 14.618265 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.537211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537213 14.618311 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.563691351108730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0510 % Double Excitation Contribution : 99.9490 % ||T1||/||T2|| : 0.0226 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 | | 0.012026 | | 3 6 | 1 1 | 10 | | -0.012026 | | 6 3 | 1 1 | 6 | | -0.008521 | | 7 2 | 1 1 | 4 | | 0.008521 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.701860 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.701860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.004519 Printed all double excitations greater than 0.199949 ******************************************************************************* -------------------------- 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= 1.349134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5256481074 14.3036126110 2 0.7585093100 20.6400882606 3 1.3467849952 36.6478839534 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.575256296318656 @@ 8 2 -198.342395093788355 @@ 8 3 -197.754119408538116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1950 % Double Excitation Contribution (+/-): 0.0569 % / 99.7482 % ||T1||/||T2|| : 0.0442 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 | | 0.023300 | | 2 7 | 2 1 | 13 | | 0.009165 | | 3 6 | 1 1 | 10 | | 0.023300 | | 3 6 | 2 1 | 11 | | 0.009165 | | 6 3 | 1 1 | 6 | | -0.016627 | | 7 2 | 1 1 | 4 | | -0.016627 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701122 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.008831 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3645 % Double Excitation Contribution (+/-): 0.0750 % / 99.5605 % ||T1||/||T2|| : 0.0605 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 | | -0.032816 | | 3 6 | 1 1 | 10 | | 0.032816 | | 6 3 | 1 1 | 6 | | -0.023144 | | 7 2 | 1 1 | 4 | | 0.023144 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.696216 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.696216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.012075 Printed all double excitations greater than 0.199635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.3569 % / 0.8550 % ||T1||/||T2|| : 9.0287 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 | | 0.685496 | | 3 6 | 1 1 | 10 | | 0.685495 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.040840 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.040840 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.031482 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.031482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 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= 1.346785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525700 14.305030 2 0.758680 20.644727 3 1.346782 36.647795 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.754122674767530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1950 % Double Excitation Contribution (+/-): 0.0569 % / 99.7481 % ||T1||/||T2|| : 0.0442 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 | | 0.023303 | | 2 7 | 2 1 | 13 | | 0.009165 | | 3 6 | 1 1 | 10 | | 0.023303 | | 3 6 | 2 1 | 11 | | 0.009165 | | 6 3 | 1 1 | 6 | | -0.016626 | | 7 2 | 1 1 | 4 | | -0.016626 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701122 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.008832 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3647 % Double Excitation Contribution (+/-): 0.0750 % / 99.5603 % ||T1||/||T2|| : 0.0605 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 | | -0.032825 | | 3 6 | 1 1 | 10 | | 0.032825 | | 6 3 | 1 1 | 6 | | -0.023149 | | 7 2 | 1 1 | 4 | | 0.023149 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.696211 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.696211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.012078 Printed all double excitations greater than 0.199635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7881 % Double Excitation Contribution (+/-): 0.3569 % / 0.8550 % ||T1||/||T2|| : 9.0287 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 | | 0.685495 | | 3 6 | 1 1 | 10 | | 0.685495 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.040840 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.040840 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.031482 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.031482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022017 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= 0.758680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.537368 14.622522 2 0.794322 21.614592 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= 0.794322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536731 14.605182 2 0.792501 21.565043 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= 0.792501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536763 14.606070 2 0.792594 21.567590 Converged root to diff. -0.000094 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.308310026864689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2026 % Double Excitation Contribution (+/-): 0.0564 % / 99.7410 % ||T1||/||T2|| : 0.0451 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 | | 0.023938 | | 2 7 | 2 1 | 13 | | 0.009189 | | 3 6 | 1 1 | 10 | | 0.023938 | | 3 6 | 2 1 | 11 | | 0.009189 | | 6 3 | 1 1 | 6 | | -0.016838 | | 7 2 | 1 1 | 4 | | -0.016838 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701125 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.009002 Printed all double excitations greater than 0.199797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4439 % Double Excitation Contribution (+/-): 0.0751 % / 99.4810 % ||T1||/||T2|| : 0.0668 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 | | -0.037152 | | 3 6 | 1 1 | 10 | | 0.037152 | | 6 3 | 1 1 | 6 | | -0.024983 | | 7 2 | 1 1 | 4 | | 0.024983 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.694812 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.694812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.013326 Printed all double excitations greater than 0.199556 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541156 14.725592 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.541156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541084 14.723631 Converged root to diff. 0.000072 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.559820889239944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2052 % Double Excitation Contribution (+/-): 0.0562 % / 99.7386 % ||T1||/||T2|| : 0.0453 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 | | 0.024140 | | 2 7 | 2 1 | 13 | | 0.009201 | | 3 6 | 1 1 | 10 | | 0.024140 | | 3 6 | 2 1 | 11 | | 0.009201 | | 6 3 | 1 1 | 6 | | -0.016926 | | 7 2 | 1 1 | 4 | | -0.016926 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.701125 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.701125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.009059 Printed all double excitations greater than 0.199795 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6897593141 Total MP2 energy: -199.0859845660 Total CC2 energy: -199.0900748896 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0572700 | 28.76978 | 232043.944 | 93.27 | | ^1Ag | 2 | 1.5546373 | 42.30383 | 341203.448 | 98.01 | | ^1Ag | 3 | 1.5735136 | 42.81748 | 345346.320 | 90.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9568764 | 26.03793 | 210010.102 | 99.00 | | ^3Ag | 2 | 1.3938589 | 37.92883 | 305916.662 | 99.80 | | ^3Ag | 3 | 1.4779681 | 40.21756 | 324376.491 | 99.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2302651 | 6.26583 | 50537.340 | 96.58 | | ^1B3u | 2 | 1.3764796 | 37.45591 | 302102.345 | 94.90 | | ^1B3u | 3 | 1.6439919 | 44.73530 | 360814.517 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1757642 | 4.78279 | 38575.777 | 99.05 | | ^3B3u | 2 | 1.3470833 | 36.65600 | 295650.618 | 98.37 | | ^3B3u | 3 | 1.6201510 | 44.08655 | 355582.038 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2302651 | 6.26583 | 50537.340 | 96.58 | | ^1B2u | 2 | 1.3764796 | 37.45591 | 302102.345 | 94.90 | | ^1B2u | 3 | 1.6439919 | 44.73530 | 360814.517 | 97.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1757642 | 4.78279 | 38575.777 | 99.05 | | ^3B2u | 2 | 1.3470833 | 36.65600 | 295650.618 | 98.37 | | ^3B2u | 3 | 1.6201510 | 44.08655 | 355582.038 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5393030 | 41.88656 | 337837.949 | 98.98 | | ^1B1g | 2 | 1.5546377 | 42.30384 | 341203.529 | 97.02 | | ^1B1g | 3 | 1.5767571 | 42.90574 | 346058.186 | 86.24 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4779690 | 40.21758 | 324376.706 | 99.74 | | ^3B1g | 2 | 1.5382475 | 41.85785 | 337606.311 | 99.28 | | ^3B1g | 3 | 1.5787814 | 42.96083 | 346502.467 | 96.23 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6590553 | 17.93381 | 144645.916 | 97.21 | | ^1B1u | 2 | 1.3438622 | 36.56835 | 294943.665 | 90.48 | | ^1B1u | 3 | 1.3921384 | 37.88201 | 305539.065 | 96.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3533342 | 9.61471 | 77547.882 | 99.60 | | ^3B1u | 2 | 1.2354094 | 33.61720 | 271141.031 | 99.08 | | ^3B1u | 3 | 1.2997897 | 35.36908 | 285270.860 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3973420 | 10.81222 | 87206.479 | 95.26 | | ^1B2g | 2 | 1.5248208 | 41.49248 | 334659.472 | 96.34 | | ^1B2g | 3 | 1.5710863 | 42.75143 | 344813.575 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3559040 | 9.68464 | 78111.898 | 98.85 | | ^3B2g | 2 | 1.4699207 | 39.99858 | 322610.292 | 99.25 | | ^3B2g | 3 | 1.5673112 | 42.64871 | 343985.049 | 95.96 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3973420 | 10.81222 | 87206.479 | 95.26 | | ^1B3g | 2 | 1.5248208 | 41.49248 | 334659.472 | 96.34 | | ^1B3g | 3 | 1.5710863 | 42.75143 | 344813.575 | 90.07 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3559040 | 9.68464 | 78111.898 | 98.85 | | ^3B3g | 2 | 1.4699207 | 39.99858 | 322610.292 | 99.25 | | ^3B3g | 3 | 1.5673112 | 42.64871 | 343985.049 | 95.96 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3847563 | 37.68114 | 303918.870 | 96.60 | | ^1Au | 2 | 1.3921387 | 37.88202 | 305539.124 | 96.37 | | ^1Au | 3 | 1.7351559 | 47.21599 | 380822.707 | 92.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3452304 | 36.60558 | 295243.949 | 98.84 | | ^3Au | 2 | 1.3849907 | 37.68752 | 303970.330 | 98.54 | | ^3Au | 3 | 1.7116369 | 46.57601 | 375660.873 | 96.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0328048754 2 ^1Ag -197.5354375754 3 ^1Ag -197.5165612638 1 ^3Ag -198.1331984507 2 ^3Ag -197.6962160049 3 ^3Ag -197.6121068356 1 ^1B3u -198.8598098255 2 ^1B3u -197.7135953124 3 ^1B3u -197.4460829699 1 ^3B3u -198.9143107137 2 ^3B3u -197.7429915443 3 ^3B3u -197.4699238983 1 ^1B2u -198.8598098255 2 ^1B2u -197.7135953124 3 ^1B2u -197.4460829699 1 ^3B2u -198.9143107137 2 ^3B2u -197.7429915443 3 ^3B2u -197.4699238983 1 ^1B1g -197.5507719190 2 ^1B1g -197.5354372063 3 ^1B1g -197.5133177637 1 ^3B1g -197.6121058562 2 ^3B1g -197.5518273403 3 ^3B1g -197.5112934678 1 ^1B1u -198.4310195955 2 ^1B1u -197.7462126590 3 ^1B1u -197.6979364624 1 ^3B1u -198.7367407382 2 ^3B1u -197.8546654403 3 ^3B1u -197.7902851999 1 ^1B2g -198.6927329320 2 ^1B2g -197.5652541266 3 ^1B2g -197.5189886285 1 ^3B2g -198.7341708895 2 ^3B2g -197.6201542315 3 ^3B2g -197.5227636716 1 ^1B3g -198.6927329320 2 ^1B3g -197.5652541266 3 ^1B3g -197.5189886285 1 ^3B3g -198.7341708895 2 ^3B3g -197.6201542315 3 ^3B3g -197.5227636716 1 ^1Au -197.7053186137 2 ^1Au -197.6979361935 3 ^1Au -197.3549189481 1 ^3Au -197.7448444634 2 ^3Au -197.7050841472 3 ^3Au -197.3784379957 Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0900748896 Total CCSD energy: -199.0932285028 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5783712 | 15.73828 | 126937.801 | 0.12 | | ^1Ag | 2 | 0.5870500 | 15.97444 | 128842.580 | 0.78 | | ^1Ag | 3 | 0.9765336 | 26.57283 | 214324.339 | 72.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9474146 | 25.78046 | 207933.468 | 98.65 | | ^3Ag | 2 | 1.3841116 | 37.66359 | 303777.385 | 99.57 | | ^3Ag | 3 | 1.4685560 | 39.96144 | 322310.784 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2263466 | 6.15920 | 49677.329 | 94.72 | | ^1B3u | 2 | 1.0763064 | 29.28779 | 236221.938 | 4.08 | | ^1B3u | 3 | 1.3741889 | 37.39358 | 301599.606 | 91.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1728930 | 4.70466 | 37945.627 | 98.80 | | ^3B3u | 2 | 1.0272113 | 27.95184 | 225446.819 | 9.56 | | ^3B3u | 3 | 1.3410246 | 36.49114 | 294320.881 | 96.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2263466 | 6.15920 | 49677.329 | 94.72 | | ^1B2u | 2 | 1.0763064 | 29.28779 | 236221.938 | 4.08 | | ^1B2u | 3 | 1.3741889 | 37.39358 | 301599.606 | 91.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1728930 | 4.70466 | 37945.627 | 98.80 | | ^3B2u | 2 | 1.0272113 | 27.95184 | 225446.819 | 9.56 | | ^3B2u | 3 | 1.3410246 | 36.49114 | 294320.881 | 96.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5783707 | 15.73827 | 126937.686 | 0.06 | | ^1B1g | 2 | 1.1516462 | 31.33789 | 252757.115 | 0.41 | | ^1B1g | 3 | 1.5311462 | 41.66461 | 336047.737 | 98.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5617951 | 15.28722 | 123299.768 | 0.23 | | ^3B1g | 2 | 1.0746951 | 29.24394 | 235868.310 | 1.28 | | ^3B1g | 3 | 1.4685561 | 39.96144 | 322310.802 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6562587 | 17.85771 | 144032.137 | 95.52 | | ^1B1u | 2 | 1.0840778 | 29.49926 | 237927.574 | 0.48 | | ^1B1u | 3 | 1.1007640 | 29.95331 | 241589.782 | 11.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3449991 | 9.38790 | 75718.544 | 99.53 | | ^3B1u | 2 | 0.6435405 | 17.51163 | 141240.820 | 0.53 | | ^3B1u | 3 | 1.2226357 | 33.26961 | 268337.508 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3775750 | 10.27434 | 82868.134 | 89.08 | | ^1B2g | 2 | 0.9398975 | 25.57591 | 206283.660 | 9.81 | | ^1B2g | 3 | 1.4930798 | 40.62877 | 327693.146 | 9.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3474510 | 9.45462 | 76256.690 | 98.03 | | ^3B2g | 2 | 0.8654494 | 23.55008 | 189944.183 | 19.84 | | ^3B2g | 3 | 1.4571622 | 39.65140 | 319810.140 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3775750 | 10.27434 | 82868.134 | 89.08 | | ^1B3g | 2 | 0.9398975 | 25.57591 | 206283.660 | 9.81 | | ^1B3g | 3 | 1.4930798 | 40.62877 | 327693.146 | 9.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3474510 | 9.45462 | 76256.690 | 98.03 | | ^3B3g | 2 | 0.8654494 | 23.55008 | 189944.183 | 19.84 | | ^3B3g | 3 | 1.4571622 | 39.65140 | 319810.140 | 98.45 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6374336 | 17.34545 | 139900.511 | 0.07 | | ^1Au | 2 | 1.0840778 | 29.49926 | 237927.574 | 0.48 | | ^1Au | 3 | 1.3921100 | 37.88124 | 305532.827 | 96.88 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6409313 | 17.44063 | 140668.166 | 0.27 | | ^3Au | 2 | 0.9951420 | 27.07919 | 218408.424 | 1.37 | | ^3Au | 3 | 1.3491336 | 36.71179 | 296100.593 | 99.04 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5148573209 2 ^1Ag -198.5061785077 3 ^1Ag -198.1166949505 1 ^3Ag -198.1458139014 2 ^3Ag -197.7091168831 3 ^3Ag -197.6246725019 1 ^1B3u -198.8668819363 2 ^1B3u -198.0169221495 3 ^1B3u -197.7190395738 1 ^3B3u -198.9203355027 2 ^3B3u -198.0660172053 3 ^3B3u -197.7522038868 1 ^1B2u -198.8668819363 2 ^1B2u -198.0169221495 3 ^1B2u -197.7190395738 1 ^3B2u -198.9203355027 2 ^3B2u -198.0660172053 3 ^3B2u -197.7522038868 1 ^1B1g -198.5148578458 2 ^1B1g -197.9415823378 3 ^1B1g -197.5620823380 1 ^3B1g -198.5314334162 2 ^3B1g -198.0185333979 3 ^3B1g -197.6246724208 1 ^1B1u -198.4369697937 2 ^1B1u -198.0091506981 3 ^1B1u -197.9924644542 1 ^3B1u -198.7482294267 2 ^3B1u -198.4496879703 3 ^3B1u -197.8705928430 1 ^1B2g -198.7156534993 2 ^1B2g -198.1533309817 3 ^1B2g -197.6001486570 1 ^3B2g -198.7457774543 2 ^3B2g -198.2277791192 3 ^3B2g -197.6360662759 1 ^1B3g -198.7156534993 2 ^1B3g -198.1533309817 3 ^1B3g -197.6001486570 1 ^3B3g -198.7457774542 2 ^3B3g -198.2277791195 3 ^3B3g -197.6360662754 1 ^1Au -198.4557948671 2 ^1Au -198.0091506981 3 ^1Au -197.7011184985 1 ^3Au -198.4522971752 2 ^3Au -198.0980864902 3 ^3Au -197.7440949208 Total SCF energy: -198.6897593141 Total RSTAR energy: -199.0932285028 Total CC3 energy: -199.1009044038 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4672017 | 12.71321 | 102538.920 | 0.09 | | ^1Ag | 2 | 0.4811328 | 13.09229 | 105596.446 | 0.56 | | ^1Ag | 3 | 0.9114056 | 24.80061 | 200030.406 | 49.47 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9467577 | 25.76259 | 207789.286 | 98.47 | | ^3Ag | 2 | 1.3804182 | 37.56309 | 302966.768 | 99.45 | | ^3Ag | 3 | 1.4637008 | 39.82932 | 321245.187 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2247731 | 6.11639 | 49332.001 | 93.62 | | ^1B3u | 2 | 0.9608747 | 26.14673 | 210887.627 | 4.06 | | ^1B3u | 3 | 1.3493166 | 36.71677 | 296140.762 | 28.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1728440 | 4.70333 | 37934.882 | 98.60 | | ^3B3u | 2 | 0.9112468 | 24.79629 | 199995.544 | 8.70 | | ^3B3u | 3 | 1.2459185 | 33.90317 | 273447.510 | 9.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2247731 | 6.11639 | 49332.001 | 93.62 | | ^1B2u | 2 | 0.9608747 | 26.14673 | 210887.627 | 4.06 | | ^1B2u | 3 | 1.3493166 | 36.71677 | 296140.762 | 28.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1728440 | 4.70333 | 37934.882 | 98.60 | | ^3B2u | 2 | 0.9112468 | 24.79629 | 199995.544 | 8.70 | | ^3B2u | 3 | 1.2459185 | 33.90317 | 273447.510 | 9.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4672007 | 12.71318 | 102538.711 | 0.05 | | ^1B1g | 2 | 0.9603641 | 26.13284 | 210775.555 | 0.14 | | ^1B1g | 3 | 1.5266741 | 41.54292 | 335066.237 | 98.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4447075 | 12.10111 | 97602.023 | 0.18 | | ^3B1g | 2 | 0.8886022 | 24.18009 | 195025.629 | 0.46 | | ^3B1g | 3 | 1.4637008 | 39.82932 | 321245.189 | 99.35 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6440027 | 17.52421 | 141342.263 | 94.95 | | ^1B1u | 2 | 0.8818370 | 23.99601 | 193540.847 | 0.14 | | ^1B1u | 3 | 0.9295479 | 25.29428 | 204012.177 | 4.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3455030 | 9.40161 | 75829.141 | 99.50 | | ^3B1u | 2 | 0.5441388 | 14.80677 | 119424.658 | 0.58 | | ^3B1u | 3 | 1.2183743 | 33.15365 | 267402.254 | 97.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3692403 | 10.04754 | 81038.879 | 84.64 | | ^1B2g | 2 | 0.8309376 | 22.61096 | 182369.720 | 12.52 | | ^1B2g | 3 | 1.3792291 | 37.53073 | 302705.801 | 3.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3435667 | 9.34893 | 75404.178 | 97.18 | | ^3B2g | 2 | 0.7507500 | 20.42895 | 164770.578 | 24.09 | | ^3B2g | 3 | 1.3952513 | 37.96672 | 306222.258 | 14.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3692403 | 10.04754 | 81038.879 | 84.64 | | ^1B3g | 2 | 0.8309376 | 22.61096 | 182369.720 | 12.52 | | ^1B3g | 3 | 1.3792291 | 37.53073 | 302705.801 | 3.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3435667 | 9.34893 | 75404.178 | 97.18 | | ^3B3g | 2 | 0.7507500 | 20.42895 | 164770.578 | 24.09 | | ^3B3g | 3 | 1.3952513 | 37.96672 | 306222.258 | 14.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5372131 | 14.61831 | 117904.636 | 0.05 | | ^1Au | 2 | 0.8818413 | 23.99612 | 193541.797 | 0.14 | | ^1Au | 3 | 1.3900998 | 37.82654 | 305091.641 | 96.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5410835 | 14.72363 | 118754.104 | 0.21 | | ^3Au | 2 | 0.7925944 | 21.56759 | 173954.357 | 0.44 | | ^3Au | 3 | 1.3467817 | 36.64780 | 295584.421 | 98.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6337027013 2 ^1Ag -198.6197715916 3 ^1Ag -198.1894988031 1 ^3Ag -198.1541467481 2 ^3Ag -197.7204862235 3 ^3Ag -197.6372036219 1 ^1B3u -198.8761312667 2 ^1B3u -198.1400296650 3 ^1B3u -197.7515877957 1 ^3B3u -198.9280603610 2 ^3B3u -198.1896576500 3 ^3B3u -197.8549858636 1 ^1B2u -198.8761312667 2 ^1B2u -198.1400296650 3 ^1B2u -197.7515877957 1 ^3B2u -198.9280603610 2 ^3B2u -198.1896576500 3 ^3B2u -197.8549858636 1 ^1B1g -198.6337036567 2 ^1B1g -198.1405403027 3 ^1B1g -197.5742302823 1 ^3B1g -198.6561968618 2 ^3B1g -198.2123022464 3 ^3B1g -197.6372036110 1 ^1B1u -198.4569016625 2 ^1B1u -198.2190674093 3 ^1B1u -198.1713565204 1 ^3B1u -198.7554014138 2 ^3B1u -198.5567656181 3 ^3B1u -197.8825300758 1 ^1B2g -198.7316640971 2 ^1B2g -198.2699668134 3 ^1B2g -197.7216752767 1 ^3B2g -198.7573376856 2 ^3B2g -198.3501544025 3 ^3B2g -197.7056531209 1 ^1B3g -198.7316640971 2 ^1B3g -198.2699668134 3 ^1B3g -197.7216752767 1 ^3B3g -198.7573376856 2 ^3B3g -198.3501544025 3 ^3B3g -197.7056531209 1 ^1Au -198.5636913511 2 ^1Au -198.2190630844 3 ^1Au -197.7108045907 1 ^3Au -198.5598208892 2 ^3Au -198.3083100269 3 ^3Au -197.7541226748 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2252.485 397.874 Date and time (Linux) : Wed Oct 9 09:55:33 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 minutes 33 seconds Total wall time used in DALTON: 6 minutes 38 seconds Date and time (Linux) : Wed Oct 9 09:55:33 2019 Host name : nazare079.cluster