************************************************************************ *************** 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 10:01:26 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 1.05000000 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 1.0500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 11.730809 0.000000 1.000000 0.000000 IC 11.730809 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 43081.34 MHz ( 1.437039 cm-1) @ Nuclear repulsion energy : 38.571428571429 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: 0.04 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 -26.394480 -1.977495 -0.759745 Huckel EHT eigenvalues for symmetry : 2 -0.851305 Huckel EHT eigenvalues for symmetry : 3 -0.851305 Huckel EHT eigenvalues for symmetry : 5 -26.395641 -1.375592 -0.467446 Huckel EHT eigenvalues for symmetry : 6 -0.608695 Huckel EHT eigenvalues for symmetry : 7 -0.608695 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:01:26 2019 Host name : nazare070.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 -Implicit frozen core calculation -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 -198.345775398 2.97D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997983 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.593855092 5.66D-01 -2.48D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.990561 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.606867863 1.51D-01 -1.30D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995643 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.607902410 3.52D-02 -1.03D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.993991 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.607965693 4.13D-03 -6.33D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994260 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.607966585 4.88D-04 -8.92D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994234 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.607966601 4.32D-05 -1.64D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994235 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.607966601 3.69D-06 -1.25D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994235 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.607966601 3.54D-07 -8.53D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.607966601277 3.54D-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 -26.39129767 -2.01751179 -0.87125991 1.46527936 1.54039766 3.73433228 3.95380405 7.51427490 2 B3u -0.90977796 1.35089627 3.29594813 3 B2u -0.90977796 1.35089627 3.29594813 4 B1g 3.73433228 5 B1u -26.39066733 -1.39238481 0.46100683 1.30806714 2.34323770 4.03152499 5.55298843 8.32857586 6 B2g -0.57502446 1.49075711 4.76399731 7 B3g -0.57502446 1.49075711 4.76399731 8 Au 4.03152499 E(LUMO) : 0.46100683 au (symmetry 5) - E(HOMO) : -0.57502446 au (symmetry 6) ------------------------------------------ gap : 1.03603129 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.607966601277 @ Nuclear repulsion: 38.571428571429 @ Electronic energy: -237.179395172706 @ Final gradient norm: 0.000000354140 Date and time (Linux) : Wed Oct 9 10:01:26 2019 Host name : nazare070.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 0.7076 -0.0013 -0.0078 -0.1376 -0.3628 -0.0000 0.1356 2 F :s 0.0035 0.6418 0.2106 -0.6743 -1.5101 -0.0000 0.6631 3 F :s -0.0010 -0.0926 0.1489 1.0093 1.7745 0.0000 -0.5306 4 F :pz -0.0017 -0.2219 0.6752 -0.8090 0.3169 0.0000 -0.4489 5 F :pz 0.0013 0.0596 -0.0633 1.1043 -0.4784 -0.0000 0.4503 6 F :dxx -0.0005 -0.0032 0.0034 -0.0527 -0.0608 0.3489 0.1847 7 F :dyy -0.0005 -0.0032 0.0034 -0.0527 -0.0608 -0.3489 0.1847 8 F :dzz -0.0007 0.0188 -0.0257 0.0050 -0.1703 0.0000 -0.3646 Orbital 8 1 F :s 0.3641 2 F :s 2.7778 3 F :s -0.8661 5 F :pz -0.0516 6 F :dxx -0.5950 7 F :dyy -0.5950 8 F :dzz -0.4879 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6747 -0.9569 0.0799 2 F :px -0.0359 1.0633 0.0065 3 F :dxz -0.0266 0.0239 0.6569 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6747 -0.9569 0.0799 2 F :py -0.0359 1.0633 0.0065 3 F :dyz -0.0266 0.0239 0.6569 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.6978 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0019 0.0096 0.0023 0.5836 -0.0000 -0.2073 2 F :s 0.0029 0.7150 -0.3473 -0.0918 2.2597 -0.0000 -0.5282 3 F :s -0.0022 0.0690 -0.7634 -0.7933 -4.6081 0.0000 2.1061 4 F :pz -0.0016 0.1666 0.6727 -0.9557 -0.0839 -0.0000 -0.3223 5 F :pz 0.0018 -0.0448 0.6899 1.7499 1.5650 -0.0000 -0.9025 6 F :dxx -0.0004 0.0016 -0.0012 0.0038 0.0945 -0.3584 -0.3191 7 F :dyy -0.0004 0.0016 -0.0012 0.0038 0.0945 0.3584 -0.3191 8 F :dzz -0.0004 -0.0066 0.0126 -0.0464 0.1177 -0.0000 0.5026 Orbital 8 1 F :s 0.3024 2 F :s 2.6083 3 F :s 0.2481 4 F :pz 0.1550 5 F :pz -0.5659 6 F :dxx -0.6038 7 F :dyy -0.6038 8 F :dzz -0.6913 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7638 -0.9064 0.0416 2 F :px 0.0447 1.4425 -0.2504 3 F :dxz 0.0017 0.0172 0.7910 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7638 -0.9064 0.0416 2 F :py 0.0447 1.4425 -0.2504 3 F :dyz 0.0017 0.0172 0.7910 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7168 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 10:01:26 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3913 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3907 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -198.9733918591931285 Iter. 1: Coupled cluster CC2 energy : -198.9733748197243699 Iter. 2: Coupled cluster CC2 energy : -198.9750313831570736 Iter. 3: Coupled cluster CC2 energy : -198.9751470967741795 Iter. 4: Coupled cluster CC2 energy : -198.9751429583110678 Iter. 5: Coupled cluster CC2 energy : -198.9751423959426688 Iter. 6: Coupled cluster CC2 energy : -198.9751428775783495 Iter. 7: Coupled cluster CC2 energy : -198.9751428646835620 Iter. 8: Coupled cluster CC2 energy : -198.9751428663086301 CC2 energy converged to within 0.10D-07 is -198.975142866309 Final 2-norm of the CC vector function: 4.42208190D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6079666013 Total MP2 energy: -198.9733918592 Total CC2 energy: -198.9751428663 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2469662587 33.9316779620 2 1.5212173667 41.3944302332 3 1.6117692456 43.8584721994 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.728176607620924 @@ 1 2 -197.453925499570147 @@ 1 3 -197.363373620725071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 33.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8269 % Double Excitation Contribution : 4.1731 % ||T1||/||T2|| : 4.7920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.966282 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.041120 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.095940 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.051718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195782 Printed all double excitations greater than 0.040856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0821 % Double Excitation Contribution : 1.9179 % ||T1||/||T2|| : 7.1512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | -0.684526 | | 7 7 | 1 1 | 23 | | 0.684526 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.038623 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.038623 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.031570 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.031570 | | 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.030651 | | 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.030651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027698 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3397 % Double Excitation Contribution : 4.6603 % ||T1||/||T2|| : 4.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.329301 | | 3 3 | 1 1 | 13 | | -0.329301 | | 6 6 | 1 1 | 21 | | 0.593784 | | 7 7 | 1 1 | 23 | | 0.593784 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | 0.060965 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.060965 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.069210 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.069210 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.071579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195284 Printed all double excitations greater than 0.043175 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1508217390 31.3154524961 2 1.3921910466 37.8834454625 3 1.4612215168 39.7618601099 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.824321127345286 @@ 1 2 -197.582951819714566 @@ 1 3 -197.513921349494524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1493 % Double Excitation Contribution (+/-): 0.2127 % / 0.6379 % ||T1||/||T2|| : 10.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.970069 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.027267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6840 % Double Excitation Contribution (+/-): 0.1181 % / 0.1980 % ||T1||/||T2|| : 17.7597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.325579 | | 3 3 | 1 1 | 13 | | 0.325579 | | 6 6 | 1 1 | 21 | | 0.600881 | | 7 7 | 1 1 | 23 | | 0.600881 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011979 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.199684 Printed all double excitations greater than 0.011244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5400 % Double Excitation Contribution (+/-): 0.1502 % / 0.3098 % ||T1||/||T2|| : 14.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.269020 | | 3 3 | 1 1 | 13 | | 0.269020 | | 6 6 | 1 1 | 21 | | -0.652082 | | 7 7 | 1 1 | 23 | | 0.652082 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | -0.014627 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.014733 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.014627 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.014733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013564 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4428798163 12.0513728413 2 1.2958245626 35.2611800416 3 1.7126630251 46.6039315977 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.532263049967185 @@ 2 2 -197.679318303710829 @@ 2 3 -197.262479841225087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7515 % Double Excitation Contribution : 2.2485 % ||T1||/||T2|| : 6.5935 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 | 13 | | 0.977718 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.040749 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.037104 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036809 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.065604 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4819 % Double Excitation Contribution : 3.5181 % ||T1||/||T2|| : 5.2369 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 | 14 | | 0.966845 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.044585 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.049195 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.044304 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055078 | | 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.038219 | | 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037933 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.068011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9355 % Double Excitation Contribution : 2.0645 % ||T1||/||T2|| : 6.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.986814 | +-----------------------------------------------------------------------------+ | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.054104 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.058911 | | 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.028902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028737 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764878579 10.2447557511 2 1.2681738045 34.5087646399 3 1.6858575311 45.8745170013 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.598655008430796 @@ 2 2 -197.706969061785742 @@ 2 3 -197.289285335234894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2897 % Double Excitation Contribution (+/-): 0.2004 % / 0.5099 % ||T1||/||T2|| : 11.8230 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 | 13 | | 0.983474 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.017093 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024013 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.017991 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.030260 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8642 % Double Excitation Contribution (+/-): 0.3565 % / 0.7793 % ||T1||/||T2|| : 9.3297 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 | 14 | | 0.969090 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.022543 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.021726 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030444 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.026558 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.031605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.2046 % / 0.4676 % ||T1||/||T2|| : 12.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.967093 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.019845 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.018158 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.021280 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016397 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4428798163 12.0513728413 2 1.2958245626 35.2611800416 3 1.7126630251 46.6039315977 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.532263049967185 @@ 3 2 -197.679318303710829 @@ 3 3 -197.262479841225058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7515 % Double Excitation Contribution : 2.2485 % ||T1||/||T2|| : 6.5935 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 | 14 | | 0.977718 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.040749 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036809 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.065604 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037938 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.037104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.029990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4819 % Double Excitation Contribution : 3.5181 % ||T1||/||T2|| : 5.2369 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 | 15 | | 0.966845 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.044304 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.049195 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.044585 | | 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.038219 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055078 | | 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037933 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.068011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196450 Printed all double excitations greater than 0.037513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9355 % Double Excitation Contribution : 2.0645 % ||T1||/||T2|| : 6.8875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.986814 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.054104 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.058911 | | 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.028902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028737 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764878579 10.2447557511 2 1.2681738045 34.5087646399 3 1.6858575311 45.8745170013 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.598655008430796 @@ 3 2 -197.706969061785742 @@ 3 3 -197.289285335234894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2897 % Double Excitation Contribution (+/-): 0.2004 % / 0.5099 % ||T1||/||T2|| : 11.8230 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 | 14 | | 0.983474 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.017093 | | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.017991 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.030260 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018382 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199288 Printed all double excitations greater than 0.016856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8642 % Double Excitation Contribution (+/-): 0.3565 % / 0.7793 % ||T1||/||T2|| : 9.3297 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 | 15 | | 0.969090 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.021726 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.022543 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030444 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.026558 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.031605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3279 % Double Excitation Contribution (+/-): 0.2046 % / 0.4676 % ||T1||/||T2|| : 12.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.967093 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.019845 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.018158 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.021280 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.024354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016397 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.271 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5097370322 41.0820344378 2 1.5212182491 41.3944542445 3 1.6848489933 45.8470732933 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.465405834158474 @@ 4 2 -197.453924617171424 @@ 4 3 -197.290293872977202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.0820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2575 % Double Excitation Contribution : 1.7425 % ||T1||/||T2|| : 7.5092 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 | 10 | | -0.675780 | | 7 6 | 1 1 | 8 | | 0.675780 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.035902 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.035902 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027518 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8153 % Double Excitation Contribution : 2.1847 % ||T1||/||T2|| : 6.6913 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 | 10 | | 0.683592 | | 7 6 | 1 1 | 8 | | 0.683592 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.042739 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038574 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.038574 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.031511 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.031511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.197803 Printed all double excitations greater than 0.029561 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.8471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5060 % Double Excitation Contribution : 4.4940 % ||T1||/||T2|| : 4.6100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.671809 | | 3 2 | 1 1 | 3 | | -0.671809 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.048575 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.048575 | | 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.042595 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.075440 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.042595 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.075440 | | 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.042595 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.042595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.195454 Printed all double excitations greater than 0.042398 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4612217072 39.7618652900 2 1.5102699349 41.0965354606 3 1.6662164268 45.3400553675 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.513921159129666 @@ 4 2 -197.464872931362436 @@ 4 3 -197.308926439475812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.7619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5400 % Double Excitation Contribution (+/-): 0.1502 % / 0.3098 % ||T1||/||T2|| : 14.7110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.269018 | | 3 2 | 1 1 | 3 | | 0.269018 | | 6 7 | 1 1 | 10 | | 0.652083 | | 7 6 | 1 1 | 8 | | 0.652083 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.014627 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014733 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.014627 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199540 Printed all double excitations greater than 0.013564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2802 % Double Excitation Contribution (+/-): 0.2296 % / 0.4901 % ||T1||/||T2|| : 11.7446 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 | 10 | | 0.679524 | | 7 6 | 1 1 | 8 | | -0.679524 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.020839 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.017827 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.018080 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.017827 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.018080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.3401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9818 % Double Excitation Contribution (+/-): 0.7712 % / 1.2471 % ||T1||/||T2|| : 6.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.653546 | | 3 2 | 1 1 | 3 | | -0.653546 | | 6 7 | 1 1 | 10 | | 0.250433 | | 7 6 | 1 1 | 8 | | 0.250433 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.037244 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.037244 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.039539 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.039539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197972 Printed all double excitations greater than 0.028413 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8941943144 24.3322650473 2 1.3646037167 37.1327560303 3 1.4683684110 39.9563369936 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.080948551916578 @@ 5 2 -197.610539149578983 @@ 5 3 -197.506774455303002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5499 % Double Excitation Contribution : 2.4501 % ||T1||/||T2|| : 6.3099 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 | | 0.957340 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.084370 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.048692 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.038654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.197535 Printed all double excitations greater than 0.031305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7424 % Double Excitation Contribution : 2.2576 % ||T1||/||T2|| : 6.5798 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 | 22 | | 0.696228 | | 3 7 | 1 1 | 24 | | -0.696228 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.043375 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.043375 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | -0.033776 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.033776 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.043183 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.043183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6210 % Double Excitation Contribution : 3.3790 % ||T1||/||T2|| : 5.3474 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 | 22 | | 0.601944 | | 3 7 | 1 1 | 24 | | 0.601944 | | 5 1 | 1 1 | 1 | | -0.221102 | | 5 1 | 2 2 | 8 | | -0.386532 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.057970 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.057970 | | 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | 0.040351 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042569 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036764 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6858673932 18.6634011522 2 1.2523628950 34.0785279059 3 1.3166641083 35.8282529263 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.289275473154333 @@ 5 2 -197.722779971316243 @@ 5 3 -197.658478758012649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5317 % Double Excitation Contribution (+/-): 0.1361 % / 0.3322 % ||T1||/||T2|| : 14.5785 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 | | 0.981121 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4524 % Double Excitation Contribution (+/-): 0.2096 % / 0.3381 % ||T1||/||T2|| : 13.4760 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 | 22 | | 0.672967 | | 3 7 | 1 1 | 24 | | 0.672967 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.019185 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.019185 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.015863 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.015863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2695 % Double Excitation Contribution (+/-): 0.2653 % / 0.4652 % ||T1||/||T2|| : 11.6576 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 | 22 | | -0.695541 | | 3 7 | 1 1 | 24 | | 0.695541 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.020004 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.020004 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | 0.019603 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.019603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017093 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7490124390 20.3816652564 2 1.4663820905 39.9022864644 3 1.5289687142 41.6053551266 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.226130427282868 @@ 6 2 -197.508760775762880 @@ 6 3 -197.446174152126702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7071 % Double Excitation Contribution : 3.2929 % ||T1||/||T2|| : 5.4193 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 | 5 | | 0.972715 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.055242 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.095274 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.048383 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055918 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6442 % Double Excitation Contribution : 2.3558 % ||T1||/||T2|| : 6.4381 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 | 14 | | 0.913326 | | 1 6 | 2 1 | 15 | | -0.216981 | | 5 2 | 2 1 | 6 | | 0.306043 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.057588 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.038500 | | 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.032546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4050 % Double Excitation Contribution : 2.5950 % ||T1||/||T2|| : 6.1267 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 | 15 | | 0.959423 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.036544 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.061418 | | 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.053169 | | 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.035897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032218 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6939194738 18.8825094123 2 1.4259500871 38.8020756830 3 1.5008972716 40.8414923166 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.281223392508736 @@ 6 2 -197.549192779256941 @@ 6 3 -197.474245594731428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1088 % Double Excitation Contribution (+/-): 0.2229 % / 0.6683 % ||T1||/||T2|| : 10.5454 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 | 5 | | 0.982576 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040430 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.023005 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.018884 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027324 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023181 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.021369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3436 % Double Excitation Contribution (+/-): 0.1979 % / 0.4585 % ||T1||/||T2|| : 12.3024 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 | 14 | | 0.908039 | | 5 2 | 2 1 | 6 | | 0.381682 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.024756 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2974 % / 0.5815 % ||T1||/||T2|| : 10.6203 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 | 15 | | 0.982065 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | 0.030951 | | 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.030482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7490124390 20.3816652564 2 1.4663820905 39.9022864644 3 1.5289687142 41.6053551266 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.226130427282868 @@ 7 2 -197.508760775762852 @@ 7 3 -197.446174152126702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7071 % Double Excitation Contribution : 3.2929 % ||T1||/||T2|| : 5.4193 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 | 6 | | 0.972715 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.055242 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.095274 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.048383 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055918 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196680 Printed all double excitations greater than 0.036293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.9023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6442 % Double Excitation Contribution : 2.3558 % ||T1||/||T2|| : 6.4381 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 | 15 | | 0.913326 | | 1 7 | 2 1 | 16 | | -0.216981 | | 5 3 | 2 1 | 7 | | 0.306043 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.038500 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.057588 | | 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.032546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4050 % Double Excitation Contribution : 2.5950 % ||T1||/||T2|| : 6.1267 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 | 16 | | 0.959423 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.061418 | | 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.036544 | | 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.035897 | | 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.053169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.197388 Printed all double excitations greater than 0.032218 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6939194738 18.8825094123 2 1.4259500871 38.8020756830 3 1.5008972716 40.8414923166 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.281223392508764 @@ 7 2 -197.549192779256913 @@ 7 3 -197.474245594731428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1088 % Double Excitation Contribution (+/-): 0.2229 % / 0.6683 % ||T1||/||T2|| : 10.5454 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 | 6 | | 0.982576 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040430 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.023005 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.018884 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027324 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.021369 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018881 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3436 % Double Excitation Contribution (+/-): 0.1979 % / 0.4585 % ||T1||/||T2|| : 12.3024 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 | 15 | | 0.908039 | | 5 3 | 2 1 | 7 | | 0.381682 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.024756 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199343 Printed all double excitations greater than 0.016204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1212 % Double Excitation Contribution (+/-): 0.2974 % / 0.5815 % ||T1||/||T2|| : 10.6203 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 | 16 | | 0.982065 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | 0.030951 | | 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.030482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018749 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3575404530 36.9405548462 2 1.3646038794 37.1327604572 3 1.8371470689 49.9913147427 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.617602413343519 @@ 8 2 -197.610538986891839 @@ 8 3 -197.137995797384036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.9406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8659 % Double Excitation Contribution : 2.1341 % ||T1||/||T2|| : 6.7719 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 | 10 | | -0.695578 | | 3 6 | 1 1 | 8 | | 0.695583 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.032805 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.042639 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.042639 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.032807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7424 % Double Excitation Contribution : 2.2576 % ||T1||/||T2|| : 6.5798 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 | 10 | | 0.696219 | | 3 6 | 1 1 | 8 | | 0.696236 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.033776 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043374 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.043373 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.033777 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031445 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197729 Printed all double excitations greater than 0.030051 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.9913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7908 % Double Excitation Contribution : 4.2092 % ||T1||/||T2|| : 4.7705 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 | 5 | | 0.690460 | | 7 2 | 1 1 | 3 | | -0.690323 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.069582 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048202 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048211 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.069565 | | 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.042774 | | 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.042779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041033 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3166644767 35.8282629524 2 1.3581278866 36.9565397283 3 1.8144259839 49.3730425675 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.658478389560372 @@ 8 2 -197.617014979717652 @@ 8 3 -197.160716882441875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 35.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2696 % Double Excitation Contribution (+/-): 0.2653 % / 0.4651 % ||T1||/||T2|| : 11.6578 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 | 10 | | 0.695540 | | 3 6 | 1 1 | 8 | | 0.695542 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.020004 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.020004 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.019603 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.019603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1311 % Double Excitation Contribution (+/-): 0.3159 % / 0.5530 % ||T1||/||T2|| : 10.6809 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 | 10 | | 0.700105 | | 3 6 | 1 1 | 8 | | -0.700104 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.021475 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.021475 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.021020 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.021020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2153 % Double Excitation Contribution (+/-): 0.6659 % / 1.1188 % ||T1||/||T2|| : 7.4183 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 | 5 | | 0.695273 | | 7 2 | 1 1 | 3 | | 0.695255 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.033732 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.035904 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.033730 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.035902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026719 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.9751428663086301 Iter. 1: Coupled cluster CCSD energy : -198.9768992752157999 Iter. 2: Coupled cluster CCSD energy : -198.9816144131053761 Iter. 3: Coupled cluster CCSD energy : -198.9817357672589822 Iter. 4: Coupled cluster CCSD energy : -198.9817896809986735 Iter. 5: Coupled cluster CCSD energy : -198.9817831035973938 Iter. 6: Coupled cluster CCSD energy : -198.9817770686693450 Iter. 7: Coupled cluster CCSD energy : -198.9817765305245985 Iter. 8: Coupled cluster CCSD energy : -198.9817764299586997 Iter. 9: Coupled cluster CCSD energy : -198.9817764259426269 CCSD energy converged to within 0.10D-07 is -198.981776425943 Final 2-norm of the CC vector function: 5.40147539D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9751428663 Total CCSD energy: -198.9817764259 +--------------------------------------------+ ! 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: 1541 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 1.0193945175 27.7391358777 2 1.0273496384 27.9556057271 3 1.2330154114 33.5520560951 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.962381908425954 @@ 1 2 -197.954426787591927 @@ 1 3 -197.748761014591366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5618 % Double Excitation Contribution : 99.4382 % ||T1||/||T2|| : 0.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.051159 | | 7 7 | 1 1 | 23 | | -0.051159 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.649326 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.649326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.014990 Printed all double excitations greater than 0.199437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.8155 % Double Excitation Contribution : 90.1845 % ||T1||/||T2|| : 0.3299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.301344 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.614082 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.614082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.062659 Printed all double excitations greater than 0.189931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1688 % Double Excitation Contribution : 9.8312 % ||T1||/||T2|| : 3.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.937564 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.084538 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.084538 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.165319 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.072004 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.096216 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.096216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.189914 Printed all double excitations greater than 0.062710 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1410638985 31.0499281495 2 1.3867552227 37.7355291711 3 1.4577132339 39.6663948769 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.840712527469293 @@ 1 2 -197.595021203204794 @@ 1 3 -197.524063191996106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8862 % Double Excitation Contribution (+/-): 0.1862 % / 0.9276 % ||T1||/||T2|| : 9.4224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.969164 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.033046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6229 % Double Excitation Contribution (+/-): 0.1131 % / 0.2640 % ||T1||/||T2|| : 16.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.339349 | | 3 3 | 1 1 | 13 | | 0.339349 | | 6 6 | 1 1 | 21 | | 0.594126 | | 7 7 | 1 1 | 23 | | 0.594126 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.002789 | | 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.002789 | | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004180 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002582 | | 6 1 6 1 | 1 2 1 1 | 21 2 | (+) 212 | -0.002532 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005672 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004890 | | 7 1 7 1 | 1 2 1 1 | 23 2 | (+) 255 | -0.002532 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005672 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004890 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004801 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005034 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002878 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007441 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003600 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007441 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003600 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005034 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002878 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002664 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.002932 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004187 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003105 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002664 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.002932 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004187 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003105 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011666 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004719 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003186 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007100 | | 5 2 6 1 | 4 1 1 1 | 16 1 | (-) 421 | -0.002497 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.002865 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.006342 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002723 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004185 | | 8 2 7 1 | 1 1 1 1 | 19 1 | (-) 472 | 0.002497 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003686 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004402 | | 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002639 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002929 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004402 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.002929 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.008792 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004883 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004883 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.005643 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002570 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002570 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004719 | | 8 3 6 1 | 1 1 1 1 | 13 1 | (-) 569 | 0.002497 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003186 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007100 | | 5 3 7 1 | 4 1 1 1 | 17 1 | (-) 627 | 0.002497 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.002865 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.006342 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002723 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004185 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004402 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.002929 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003686 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004402 | | 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002639 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002929 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004883 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.008792 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004883 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002570 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.005643 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002570 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005184 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005184 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.005900 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003919 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007087 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.010612 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011237 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005463 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007240 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007087 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.010612 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011237 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005463 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007240 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003375 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.006251 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.006251 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005817 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003170 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007341 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.005679 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003170 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.005679 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007341 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.005950 | | 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002724 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.004826 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.002909 | | 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002724 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003347 | | 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002839 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003347 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006206 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002830 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002830 | | 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002724 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.005950 | | 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002724 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.004826 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.002909 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003347 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003347 | | 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002839 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006206 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002830 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.002456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5094 % Double Excitation Contribution (+/-): 0.1120 % / 0.3786 % ||T1||/||T2|| : 14.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.291067 | | 3 3 | 1 1 | 13 | | 0.291067 | | 6 6 | 1 1 | 21 | | -0.642426 | | 7 7 | 1 1 | 23 | | 0.642426 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016292 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.014435 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.014435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9978 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014008 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.4413906026 12.0108492746 2 1.2900317387 35.1035492837 3 1.6449592002 44.7616168056 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.540385823319639 @@ 2 2 -197.691744687284455 @@ 2 3 -197.336817225769892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0888 % Double Excitation Contribution : 2.9112 % ||T1||/||T2|| : 5.7750 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 | 13 | | 0.974082 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.050474 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.034774 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.034626 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.087602 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7519 % Double Excitation Contribution : 5.2481 % ||T1||/||T2|| : 4.2490 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 | 14 | | 0.957194 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.059163 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081363 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.057611 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062311 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.050575 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.092201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194681 Printed all double excitations greater than 0.045818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3848 % Double Excitation Contribution : 92.6152 % ||T1||/||T2|| : 0.2824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | -0.249606 | | 5 6 | 1 1 | 13 | | 0.082181 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.452425 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.820037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.054350 Printed all double excitations greater than 0.192474 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.3737486933 10.1702192905 2 1.2619307693 34.3388830085 3 1.6100315451 43.8111869648 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.608027732675112 @@ 2 2 -197.719845656688392 @@ 2 3 -197.371744880807711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.1627 % / 0.6667 % ||T1||/||T2|| : 10.9345 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 | 13 | | 0.982240 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028839 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.036749 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.2942 % / 1.1660 % ||T1||/||T2|| : 8.2148 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 | 14 | | 0.965227 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.031917 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.030388 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024789 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.028818 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.027631 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.025703 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.043867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7848 % Double Excitation Contribution (+/-): 1.2208 % / 73.9944 % ||T1||/||T2|| : 0.5740 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 | 6 | | 0.118282 | | 2 1 | 1 2 | 3 | | 0.460284 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.429090 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.715799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.099569 Printed all double excitations greater than 0.173453 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.4413906026 12.0108492746 2 1.2900317387 35.1035492837 3 1.6449592002 44.7616168056 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.540385823319639 @@ 3 2 -197.691744687284455 @@ 3 3 -197.336817225769892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0888 % Double Excitation Contribution : 2.9112 % ||T1||/||T2|| : 5.7750 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 | 14 | | 0.974082 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.050474 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.034626 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.087602 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038586 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.034774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7519 % Double Excitation Contribution : 5.2481 % ||T1||/||T2|| : 4.2490 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 | 15 | | 0.957194 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062311 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.057611 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081363 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.059163 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.050575 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.092201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194681 Printed all double excitations greater than 0.045818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3848 % Double Excitation Contribution : 92.6152 % ||T1||/||T2|| : 0.2824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | -0.249606 | | 5 7 | 1 1 | 14 | | 0.082181 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.452425 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.820037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.054350 Printed all double excitations greater than 0.192474 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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 0.3737486933 10.1702192905 2 1.2619307693 34.3388830085 3 1.6100315451 43.8111869648 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.608027732675083 @@ 3 2 -197.719845656688392 @@ 3 3 -197.371744880807711 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.1627 % / 0.6667 % ||T1||/||T2|| : 10.9345 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 | 14 | | 0.982240 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.036749 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018960 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.2942 % / 1.1660 % ||T1||/||T2|| : 8.2148 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 | 15 | | 0.965227 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024789 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.028818 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.030388 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.031917 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.027631 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.025703 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.043867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7848 % Double Excitation Contribution (+/-): 1.2208 % / 73.9944 % ||T1||/||T2|| : 0.5740 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 | 7 | | 0.118282 | | 3 1 | 1 2 | 3 | | 0.460284 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.429090 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.715799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.099569 Printed all double excitations greater than 0.173453 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.0193966326 27.7391934332 2 1.5079953098 41.0346397606 3 1.5207829367 41.3826087916 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.962379793300158 @@ 4 2 -197.473781116187354 @@ 4 3 -197.460993489202309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2923 % Double Excitation Contribution : 99.7077 % ||T1||/||T2|| : 0.0541 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 | 10 | | -0.036899 | | 7 6 | 1 1 | 8 | | -0.036899 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.936606 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.010812 Printed all double excitations greater than 0.199708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0822 % Double Excitation Contribution : 1.9178 % ||T1||/||T2|| : 7.1514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.216262 | | 3 2 | 1 1 | 3 | | 0.216262 | | 6 7 | 1 1 | 10 | | -0.666043 | | 7 6 | 1 1 | 8 | | 0.666043 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.034192 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.034192 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.028383 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.028383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198073 Printed all double excitations greater than 0.027697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1149 % Double Excitation Contribution : 2.8851 % ||T1||/||T2|| : 5.8018 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 | 10 | | 0.671359 | | 7 6 | 1 1 | 8 | | 0.671359 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.037167 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.061586 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.036308 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.036308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.197094 Printed all double excitations greater than 0.033971 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 0.9906835367 26.9578703481 2 1.4577141141 39.6664188276 3 1.5073379730 41.0167527163 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.991092889225143 @@ 4 2 -197.524062311824281 @@ 4 3 -197.474438452988835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1346 % Double Excitation Contribution (+/-): 0.1153 % / 98.7501 % ||T1||/||T2|| : 0.1071 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 | 10 | | -0.073033 | | 7 6 | 1 1 | 8 | | 0.073033 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.944546 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.235660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.021304 Printed all double excitations greater than 0.198862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5095 % Double Excitation Contribution (+/-): 0.1120 % / 0.3785 % ||T1||/||T2|| : 14.2430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.291071 | | 3 2 | 1 1 | 3 | | 0.291071 | | 6 7 | 1 1 | 10 | | 0.642424 | | 7 6 | 1 1 | 8 | | 0.642424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014434 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.014008 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.0168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0976 % Double Excitation Contribution (+/-): 0.1622 % / 0.7402 % ||T1||/||T2|| : 10.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.229424 | | 3 2 | 1 1 | 3 | | -0.229424 | | 6 7 | 1 1 | 10 | | 0.665450 | | 7 6 | 1 1 | 8 | | -0.665450 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.037418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018999 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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 0.8914521214 24.2576461800 2 1.3637213299 37.1087450625 3 1.4621296766 39.7865723954 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.090324304551700 @@ 5 2 -197.618055096068872 @@ 5 3 -197.519646749318611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6667 % Double Excitation Contribution : 3.3333 % ||T1||/||T2|| : 5.3852 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 | | 0.952044 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.110086 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.052691 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.040558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.196638 Printed all double excitations greater than 0.036515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9072 % Double Excitation Contribution : 3.0928 % ||T1||/||T2|| : 5.5976 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 | 22 | | 0.691752 | | 3 7 | 1 1 | 24 | | -0.691752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.043198 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | -0.043198 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.046138 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.046138 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.051241 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.051241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2231 % Double Excitation Contribution : 10.7769 % ||T1||/||T2|| : 2.8773 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 | 22 | | 0.569409 | | 3 7 | 1 1 | 24 | | 0.569409 | | 5 1 | 1 1 | 1 | | -0.293699 | | 5 1 | 2 2 | 8 | | -0.355532 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.070149 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.179426 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.179426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.188916 Printed all double excitations greater than 0.065656 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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 0.6800251228 18.5044248896 2 1.1864032156 32.2836737273 3 1.2537915648 34.1174039896 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.301751303119545 @@ 5 2 -197.795373210352892 @@ 5 3 -197.727984861118387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4403 % Double Excitation Contribution (+/-): 0.1199 % / 0.4398 % ||T1||/||T2|| : 13.3291 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 | | 0.979917 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199440 Printed all double excitations greater than 0.014963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6259 % Double Excitation Contribution (+/-): 0.1412 % / 80.2329 % ||T1||/||T2|| : 0.4941 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 | 22 | | -0.300465 | | 3 7 | 1 1 | 24 | | -0.300465 | | 5 1 | 1 1 | 1 | | -0.091854 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.621092 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.621092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.088602 Printed all double excitations greater than 0.179303 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1294 % Double Excitation Contribution (+/-): 0.1679 % / 1.7027 % ||T1||/||T2|| : 7.2428 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 | 22 | | 0.664414 | | 3 7 | 1 1 | 24 | | 0.664414 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.081332 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.081332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027354 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7369051768 20.0522098932 2 1.4158989596 38.5285705927 3 1.4574577232 39.6594420748 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.244871249108201 @@ 6 2 -197.565877466321979 @@ 6 3 -197.524318702777236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8971 % Double Excitation Contribution : 6.1029 % ||T1||/||T2|| : 3.9225 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 | 5 | | 0.957897 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.078204 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.168928 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.054969 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.066418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193801 Printed all double excitations greater than 0.049408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9297 % Double Excitation Contribution : 90.0703 % ||T1||/||T2|| : 0.3320 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 | 14 | | -0.205015 | | 1 6 | 2 1 | 15 | | 0.112884 | | 5 2 | 1 1 | 5 | | 0.157343 | | 5 2 | 2 1 | 6 | | -0.130515 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.902382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.063023 Printed all double excitations greater than 0.189811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9620 % Double Excitation Contribution : 11.0380 % ||T1||/||T2|| : 2.8389 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 | 14 | | 0.874991 | | 1 6 | 2 1 | 15 | | -0.228822 | | 5 2 | 2 1 | 6 | | 0.261039 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.240487 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.108734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.188639 Printed all double excitations greater than 0.066447 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6880882885 18.7238347896 2 1.3513249701 36.7714229549 3 1.4172587167 38.5655714655 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.293688137411579 @@ 6 2 -197.630451455805684 @@ 6 3 -197.564517709227260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7831 % Double Excitation Contribution (+/-): 0.1615 % / 1.0554 % ||T1||/||T2|| : 9.0098 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 | 5 | | 0.980298 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.063902 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026242 | | 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.022921 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031967 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4319 % Double Excitation Contribution (+/-): 1.4594 % / 82.1087 % ||T1||/||T2|| : 0.4434 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 | 14 | | -0.229504 | | 1 6 | 2 1 | 15 | | 0.211218 | | 5 2 | 1 1 | 5 | | 0.197384 | | 5 2 | 2 1 | 6 | | -0.137566 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.865662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.081073 Printed all double excitations greater than 0.182831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7862 % Double Excitation Contribution (+/-): 0.1790 % / 1.0348 % ||T1||/||T2|| : 9.0215 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 | 14 | | 0.904966 | | 5 2 | 2 1 | 6 | | 0.385322 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.048754 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.035078 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026030 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022481 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022034 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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 0.7369051768 20.0522098932 2 1.4158989596 38.5285705927 3 1.4574577232 39.6594420748 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.244871249108201 @@ 7 2 -197.565877466321979 @@ 7 3 -197.524318702777236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8971 % Double Excitation Contribution : 6.1029 % ||T1||/||T2|| : 3.9225 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 | 6 | | 0.957897 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.078204 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.168928 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.054969 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.066418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193801 Printed all double excitations greater than 0.049408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9297 % Double Excitation Contribution : 90.0703 % ||T1||/||T2|| : 0.3320 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 | 15 | | -0.205015 | | 1 7 | 2 1 | 16 | | 0.112884 | | 5 3 | 1 1 | 6 | | 0.157343 | | 5 3 | 2 1 | 7 | | -0.130515 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.902382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.063023 Printed all double excitations greater than 0.189811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9620 % Double Excitation Contribution : 11.0380 % ||T1||/||T2|| : 2.8389 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 | 15 | | 0.874991 | | 1 7 | 2 1 | 16 | | -0.228822 | | 5 3 | 2 1 | 7 | | 0.261039 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.240487 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.108734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.188639 Printed all double excitations greater than 0.066447 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6880882885 18.7238347896 2 1.3513249701 36.7714229549 3 1.4172587167 38.5655714655 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.293688137411550 @@ 7 2 -197.630451455805684 @@ 7 3 -197.564517709227260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7831 % Double Excitation Contribution (+/-): 0.1615 % / 1.0554 % ||T1||/||T2|| : 9.0098 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 | 6 | | 0.980298 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.063902 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026242 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.022921 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031967 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198779 Printed all double excitations greater than 0.022063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4319 % Double Excitation Contribution (+/-): 1.4594 % / 82.1087 % ||T1||/||T2|| : 0.4434 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 | 15 | | -0.229504 | | 1 7 | 2 1 | 16 | | 0.211218 | | 5 3 | 1 1 | 6 | | 0.197384 | | 5 3 | 2 1 | 7 | | -0.137566 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.865662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.081073 Printed all double excitations greater than 0.182831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7862 % Double Excitation Contribution (+/-): 0.1790 % / 1.0348 % ||T1||/||T2|| : 9.0215 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 | 15 | | 0.904966 | | 5 3 | 2 1 | 7 | | 0.385322 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.048754 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.035078 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026030 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022481 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198783 Printed all double excitations greater than 0.022034 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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 1.1791388750 32.0860009650 2 1.3596983316 36.9992737119 3 1.3637213301 37.1087450687 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.802637550923663 @@ 8 2 -197.622078094303703 @@ 8 3 -197.618055095840504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0313 % Double Excitation Contribution : 98.9687 % ||T1||/||T2|| : 0.1021 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 | 10 | | 0.069795 | | 3 6 | 1 1 | 8 | | -0.069795 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.690462 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.690462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.020310 Printed all double excitations greater than 0.198966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9556 % Double Excitation Contribution : 3.0444 % ||T1||/||T2|| : 5.6433 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 | 10 | | -0.690461 | | 3 6 | 1 1 | 8 | | 0.690461 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043047 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.043047 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.063576 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.063576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196932 Printed all double excitations greater than 0.034897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9072 % Double Excitation Contribution : 3.0928 % ||T1||/||T2|| : 5.5976 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 | 10 | | 0.691752 | | 3 6 | 1 1 | 8 | | 0.691752 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.043198 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.043198 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.051241 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.051241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196883 Printed all double excitations greater than 0.035172 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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 1.1842036041 32.2238192529 2 1.3181019773 35.8673793325 3 1.3542406116 36.8507615947 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.797572821880834 @@ 8 2 -197.663674448633543 @@ 8 3 -197.627535814354331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9307 % Double Excitation Contribution (+/-): 0.1321 % / 93.9372 % ||T1||/||T2|| : 0.2511 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 | 10 | | -0.170203 | | 3 6 | 1 1 | 8 | | -0.170203 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.672635 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.672635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.048706 Printed all double excitations greater than 0.193979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9668 % Double Excitation Contribution (+/-): 0.2013 % / 0.8319 % ||T1||/||T2|| : 9.7870 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 | 10 | | 0.691827 | | 3 6 | 1 1 | 8 | | 0.691827 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.020727 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.020727 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.040253 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.040253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198964 Printed all double excitations greater than 0.020329 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.2582 % / 0.9917 % ||T1||/||T2|| : 8.8885 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 | 10 | | 0.696717 | | 3 6 | 1 1 | 8 | | -0.696717 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.039516 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.039516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022360 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -198.9817764259426269 Iter. 1: Coupled cluster CC3 energy : -198.9867023777367763 Iter. 2: Coupled cluster CC3 energy : -198.9865714040383580 Iter. 3: Coupled cluster CC3 energy : -198.9867174750271772 Iter. 4: Coupled cluster CC3 energy : -198.9867166334725255 Iter. 5: Coupled cluster CC3 energy : -198.9867135693854152 Iter. 6: Coupled cluster CC3 energy : -198.9867134323709479 Iter. 7: Coupled cluster CC3 energy : -198.9867135267210756 Iter. 8: Coupled cluster CC3 energy : -198.9867135222255001 CC3 energy converged to within 0.10D-07 is -198.986713522226 Final 2-norm of the CC vector function: 9.77446174D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9817764259 Total CC3 energy: -198.9867135222 +--------------------------------------------+ ! 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: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.233015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8860836283 24.1115620525 2 0.9058148775 24.6484766539 3 1.2204551498 33.2102739915 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.100629893899566 @@ 1 2 -198.080898644757099 @@ 1 3 -197.766258372452825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3416 % Double Excitation Contribution : 99.6584 % ||T1||/||T2|| : 0.0585 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.039275 | | 7 7 | 1 1 | 23 | | -0.039275 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661097 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.661097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9366 Printed all single excitations greater than 0.011689 Printed all double excitations greater than 0.199658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3336 % Double Excitation Contribution : 95.6664 % ||T1||/||T2|| : 0.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.197675 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639894 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9263 Printed all single excitations greater than 0.041634 Printed all double excitations greater than 0.195618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5058 % Double Excitation Contribution : 11.4942 % ||T1||/||T2|| : 2.7749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.928013 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.207659 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.084344 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.109120 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.109120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188155 Printed all double excitations greater than 0.067806 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.220455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886424 24.120820 2 0.906119 24.656758 3 1.220487 33.211132 Converged root to diff. -0.000032 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.766226832994448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3421 % Double Excitation Contribution : 99.6579 % ||T1||/||T2|| : 0.0586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.039310 | | 7 7 | 1 1 | 23 | | -0.039310 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661053 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.661053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9365 Printed all single excitations greater than 0.011698 Printed all double excitations greater than 0.199658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3396 % Double Excitation Contribution : 95.6604 % ||T1||/||T2|| : 0.2130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.197813 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.639844 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.639844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9262 Printed all single excitations greater than 0.041663 Printed all double excitations greater than 0.195612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5128 % Double Excitation Contribution : 11.4872 % ||T1||/||T2|| : 2.7759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.928051 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.207564 | | 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.084325 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.109063 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.109063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.188163 Printed all double excitations greater than 0.067785 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= 0.906119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894315 24.335538 2 0.913242 24.850567 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= 0.913242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894146 24.330951 2 0.913091 24.846461 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= 0.913091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894149 24.331045 2 0.913094 24.846544 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 -198.073619816931114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3521 % Double Excitation Contribution : 99.6479 % ||T1||/||T2|| : 0.0594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.039923 | | 7 7 | 1 1 | 23 | | -0.039923 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.660039 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.660039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.011868 Printed all double excitations greater than 0.199648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4847 % Double Excitation Contribution : 95.5153 % ||T1||/||T2|| : 0.2167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.201158 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.638590 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.638590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9252 Printed all single excitations greater than 0.042354 Printed all double excitations greater than 0.195464 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894595 24.343167 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894585 24.342891 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.092128698576090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3525 % Double Excitation Contribution : 99.6475 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.039950 | | 7 7 | 1 1 | 23 | | -0.039950 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659992 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.011875 Printed all double excitations greater than 0.199647 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 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= 1.457713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1409912557 31.0479514385 2 1.3855863731 37.7037231533 3 1.4563379755 39.6289721915 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.845722266547398 @@ 1 2 -197.601127149169571 @@ 1 3 -197.530375546701208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7685 % Double Excitation Contribution (+/-): 0.2025 % / 1.0290 % ||T1||/||T2|| : 8.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.968309 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5869 % Double Excitation Contribution (+/-): 0.1196 % / 0.2935 % ||T1||/||T2|| : 15.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.344025 | | 3 3 | 1 1 | 13 | | 0.344025 | | 6 6 | 1 1 | 21 | | 0.591500 | | 7 7 | 1 1 | 23 | | 0.591500 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003036 | | 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003036 | | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004457 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002637 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005705 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004883 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005705 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004883 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004291 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005297 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002881 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007431 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003794 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007431 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003794 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005297 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002881 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002670 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003047 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004220 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003133 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002670 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003047 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004220 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003133 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011787 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004783 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003410 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007495 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003441 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007328 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002928 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003773 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004439 | | 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003025 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004439 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003025 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009512 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004929 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004929 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007252 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004783 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003410 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007495 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003441 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007328 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002928 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004439 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003025 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003773 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004439 | | 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003025 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004929 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009512 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004929 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007252 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005083 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005083 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006363 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003997 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007172 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011511 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012285 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005648 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007508 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007172 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011511 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012285 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005648 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007508 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007089 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007089 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005722 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007746 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006025 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006025 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007746 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006147 | | 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005240 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003063 | | 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003372 | | 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003372 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006680 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 | | 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006147 | | 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005240 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003063 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003372 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003372 | | 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006680 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.002571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.1263 % / 0.4096 % ||T1||/||T2|| : 13.6233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.298916 | | 3 3 | 1 1 | 13 | | 0.298916 | | 6 6 | 1 1 | 21 | | -0.638634 | | 7 7 | 1 1 | 23 | | 0.638634 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016481 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.015684 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.015684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014641 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= 1.456338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.140991 31.047939 2 1.385586 37.703724 3 1.456338 39.628968 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.530375693955563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7685 % Double Excitation Contribution (+/-): 0.2025 % / 1.0290 % ||T1||/||T2|| : 8.9555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.968309 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5869 % Double Excitation Contribution (+/-): 0.1196 % / 0.2935 % ||T1||/||T2|| : 15.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.344025 | | 3 3 | 1 1 | 13 | | 0.344025 | | 6 6 | 1 1 | 21 | | 0.591500 | | 7 7 | 1 1 | 23 | | 0.591500 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003036 | | 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003036 | | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004457 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002637 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005705 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004883 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005705 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004883 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004291 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005297 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002881 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007431 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003794 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007431 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003794 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005297 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002881 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002670 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003047 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004220 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003133 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002670 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003047 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004220 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003133 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011787 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004783 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003410 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007495 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003441 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007328 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002928 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003773 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004439 | | 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003025 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004439 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003025 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009512 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004929 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004929 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007252 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004783 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003410 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007495 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003441 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007328 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002928 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004439 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003025 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003773 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004439 | | 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003025 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004929 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009512 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004929 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007252 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005083 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005083 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006363 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003997 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007172 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011511 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012285 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005648 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007508 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007172 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011511 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012285 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005648 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007508 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007089 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007089 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005722 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007746 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006025 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006025 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007746 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006147 | | 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005240 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003063 | | 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003372 | | 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003372 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006680 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 | | 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006147 | | 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005240 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003063 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003372 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003372 | | 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006680 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199586 Printed all double excitations greater than 0.002571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.1263 % / 0.4096 % ||T1||/||T2|| : 13.6233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.298916 | | 3 3 | 1 1 | 13 | | 0.298916 | | 6 6 | 1 1 | 21 | | -0.638634 | | 7 7 | 1 1 | 23 | | 0.638634 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | 0.016481 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | 0.015684 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.015684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014641 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= 1.385586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.141019 31.048699 2 1.385607 37.704287 Converged root to diff. -0.000021 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.601106431009896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7699 % Double Excitation Contribution (+/-): 0.2023 % / 1.0279 % ||T1||/||T2|| : 8.9606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.968315 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5874 % Double Excitation Contribution (+/-): 0.1195 % / 0.2932 % ||T1||/||T2|| : 15.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.343981 | | 3 3 | 1 1 | 13 | | 0.343981 | | 6 6 | 1 1 | 21 | | 0.591520 | | 7 7 | 1 1 | 23 | | 0.591520 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 2 | 11 6 | (+) 61 | -0.003033 | | 3 1 3 1 | 1 1 1 2 | 13 6 | (+) 84 | -0.003033 | | 5 1 5 1 | 1 1 1 2 | 15 6 | (+) 111 | -0.004455 | | 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.002636 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | -0.005704 | | 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | 0.004882 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | -0.005704 | | 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | 0.004882 | | 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004298 | | 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.005291 | | 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.002879 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007429 | | 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003789 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007429 | | 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003789 | | 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.005291 | | 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.002879 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.002675 | | 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003050 | | 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.004218 | | 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.003132 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.002675 | | 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003050 | | 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.004218 | | 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.003132 | | 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011781 | | 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004782 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.003407 | | 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.007492 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.003428 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.007319 | | 5 2 6 1 | 2 1 1 2 | 14 3 | (-) 394 | -0.002927 | | 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.004292 | | 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.003770 | | 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | -0.004438 | | 6 1 5 2 | 1 4 1 1 | 11 8 | (-) 363 | -0.002648 | | 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.003024 | | 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004438 | | 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.003024 | | 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.009508 | | 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.004928 | | 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004928 | | 5 5 6 6 | 2 1 1 1 | 14 13 | (-) 404 | 0.007247 | | 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | 0.002652 | | 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.002652 | | 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004782 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.003407 | | 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.007492 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.003428 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.007319 | | 5 3 7 1 | 2 1 1 2 | 15 3 | (-) 598 | -0.002927 | | 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.004292 | | 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004438 | | 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.003024 | | 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.003770 | | 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | 0.004438 | | 7 1 5 3 | 1 4 1 1 | 11 9 | (-) 554 | -0.002648 | | 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.003024 | | 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004928 | | 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.009508 | | 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.004928 | | 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.002652 | | 5 5 7 7 | 2 1 1 1 | 15 14 | (-) 609 | 0.007247 | | 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | -0.002652 | | 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.005082 | | 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.005082 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.006360 | | 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.003998 | | 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.007169 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.011496 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012271 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.005645 | | 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007505 | | 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.007169 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.011496 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012271 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.005645 | | 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007505 | | 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.003490 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.007073 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.007073 | | 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.005720 | | 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | -0.003144 | | 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.007735 | | 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006016 | | 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | -0.003144 | | 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006016 | | 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.007735 | | 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.006144 | | 5 6 2 1 | 4 1 1 1 | 8 1 | (-) 1100 | -0.002731 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.005239 | | 5 6 2 1 | 2 1 1 2 | 6 3 | (-) 1089 | -0.003062 | | 8 6 3 1 | 1 1 1 1 | 11 1 | (-) 1127 | 0.002731 | | 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | 0.003371 | | 1 6 6 1 | 4 1 1 1 | 17 1 | (-) 1208 | 0.002837 | | 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.003371 | | 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.006679 | | 1 2 6 5 | 3 1 1 1 | 16 12 | (-) 1203 | 0.002877 | | 4 2 7 5 | 1 1 1 1 | 19 12 | (-) 1254 | 0.002877 | | 8 7 2 1 | 1 1 1 1 | 5 1 | (-) 1272 | 0.002731 | | 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.006144 | | 5 7 3 1 | 4 1 1 1 | 9 1 | (-) 1298 | 0.002731 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.005239 | | 5 7 3 1 | 2 1 1 2 | 7 3 | (-) 1285 | -0.003062 | | 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.003371 | | 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | -0.003371 | | 1 7 7 1 | 4 1 1 1 | 18 1 | (-) 1415 | 0.002837 | | 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.006679 | | 4 3 6 5 | 1 1 1 1 | 14 12 | (-) 1364 | 0.002877 | | 1 3 7 5 | 3 1 1 1 | 17 12 | (-) 1409 | -0.002877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.199587 Printed all double excitations greater than 0.002569 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.141019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.141101 31.050928 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -197.845612891332763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 31.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7751 % Double Excitation Contribution (+/-): 0.2015 % / 1.0234 % ||T1||/||T2|| : 8.9800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.968363 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.035466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022135 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.644959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4407342304 11.9929884772 2 1.2901083589 35.1056342278 3 1.5257831797 41.5186723227 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.545979291850045 @@ 2 2 -197.696605163278008 @@ 2 3 -197.460930342568446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7284 % Double Excitation Contribution : 3.2716 % ||T1||/||T2|| : 5.4375 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 | 13 | | 0.971838 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052409 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036431 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036397 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098302 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4384 % Double Excitation Contribution : 6.5616 % ||T1||/||T2|| : 3.7736 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 | 14 | | 0.948853 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.064001 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.092722 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.065644 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.082398 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.056378 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.104430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193327 Printed all double excitations greater than 0.051231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8636 % Double Excitation Contribution : 98.1364 % ||T1||/||T2|| : 0.1378 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 | 6 | | 0.028423 | | 2 1 | 1 2 | 3 | | -0.084004 | | 5 6 | 1 1 | 13 | | 0.085950 | | 5 6 | 2 1 | 14 | | 0.043551 | | 5 6 | 3 1 | 15 | | -0.028197 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.456365 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.851216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.027303 Printed all double excitations greater than 0.198128 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= 1.525783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440784 11.994353 2 1.290100 35.105415 3 1.528441 41.590988 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= 1.528441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440784 11.994333 2 1.290102 35.105461 3 1.528383 41.589404 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.458331002597276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7374 % Double Excitation Contribution : 3.2626 % ||T1||/||T2|| : 5.4452 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 | 13 | | 0.971898 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052377 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036381 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036348 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098047 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4790 % Double Excitation Contribution : 6.5210 % ||T1||/||T2|| : 3.7862 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 | 14 | | 0.949121 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.063885 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.092402 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.065400 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.081759 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.056216 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.104082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193369 Printed all double excitations greater than 0.051073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8928 % Double Excitation Contribution : 98.1072 % ||T1||/||T2|| : 0.1389 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 | 6 | | 0.028376 | | 2 1 | 1 2 | 3 | | -0.085457 | | 5 6 | 1 1 | 13 | | 0.086024 | | 5 6 | 2 1 | 14 | | 0.043824 | | 5 6 | 3 1 | 15 | | -0.028414 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.457325 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.850484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.027516 Printed all double excitations greater than 0.198098 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.290102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440882 11.997001 2 1.290090 35.105126 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.696623836235460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7542 % Double Excitation Contribution : 3.2458 % ||T1||/||T2|| : 5.4598 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 | 13 | | 0.972010 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052314 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036292 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.036255 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.097567 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5537 % Double Excitation Contribution : 6.4463 % ||T1||/||T2|| : 3.8096 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 | 14 | | 0.949608 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.063671 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.091783 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.064959 | | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.080615 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.055925 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.103451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193446 Printed all double excitations greater than 0.050779 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441211 12.005955 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441211 12.005953 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.545502864831832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8028 % Double Excitation Contribution : 3.1972 % ||T1||/||T2|| : 5.5025 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 | 13 | | 0.972337 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.052111 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.036039 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.035986 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.096189 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035762 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.610032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3735574517 10.1650153428 2 1.2620741817 34.3427854608 3 1.4957738600 40.7020771962 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.613156070520262 @@ 2 2 -197.724639340484430 @@ 2 3 -197.490939662207239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1729 % / 0.7500 % ||T1||/||T2|| : 10.3608 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 | 13 | | 0.981268 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030491 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041545 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1845 % Double Excitation Contribution (+/-): 0.3489 % / 1.4666 % ||T1||/||T2|| : 7.3539 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 | 14 | | 0.960878 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035517 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034869 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.041430 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030710 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028867 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.050004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8412 % Double Excitation Contribution (+/-): 1.4568 % / 92.7021 % ||T1||/||T2|| : 0.2491 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 | 6 | | 0.080388 | | 2 1 | 1 2 | 3 | | 0.184650 | | 5 6 | 1 1 | 13 | | 0.084774 | | 5 6 | 2 1 | 14 | | 0.059397 | | 5 6 | 3 1 | 15 | | -0.067737 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.470608 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.810782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048337 Printed all double excitations greater than 0.194071 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= 1.495774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373595 10.166043 2 1.262069 34.342645 3 1.498184 40.767662 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= 1.498184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373596 10.166060 2 1.262073 34.342758 3 1.498137 40.766371 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.488576913675644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1727 % / 0.7478 % ||T1||/||T2|| : 10.3747 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 | 13 | | 0.981297 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030449 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041421 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1951 % Double Excitation Contribution (+/-): 0.3473 % / 1.4576 % ||T1||/||T2|| : 7.3759 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 | 14 | | 0.961015 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035421 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034746 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.026896 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.041033 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030623 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028775 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.049837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9716 % Double Excitation Contribution (+/-): 1.4550 % / 92.5734 % ||T1||/||T2|| : 0.2520 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 | 6 | | 0.080750 | | 2 1 | 1 2 | 3 | | 0.187469 | | 5 6 | 1 1 | 13 | | 0.084848 | | 5 6 | 2 1 | 14 | | 0.060191 | | 5 6 | 3 1 | 15 | | -0.068341 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.471607 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.809349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048874 Printed all double excitations greater than 0.193936 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.262073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373674 10.168183 2 1.262066 34.342557 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.724647737579005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0841 % Double Excitation Contribution (+/-): 0.1722 % / 0.7437 % ||T1||/||T2|| : 10.4011 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 | 13 | | 0.981353 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030363 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041200 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2148 % Double Excitation Contribution (+/-): 0.3443 % / 1.4408 % ||T1||/||T2|| : 7.4174 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 | 14 | | 0.961272 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | 0.035246 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.034497 | | 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.026791 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.040318 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.030458 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.028600 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.049521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026722 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373963 10.176061 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373963 10.176062 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 -198.612750127972134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0981 % Double Excitation Contribution (+/-): 0.1708 % / 0.7311 % ||T1||/||T2|| : 10.4825 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 | 13 | | 0.981519 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030113 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.040496 | | 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.644959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4407342304 11.9929884772 2 1.2901083589 35.1056342278 3 1.5257831797 41.5186723227 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.545979291850045 @@ 3 2 -197.696605163278008 @@ 3 3 -197.460930342568446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7284 % Double Excitation Contribution : 3.2716 % ||T1||/||T2|| : 5.4375 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 | 14 | | 0.971838 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052409 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036397 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098302 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041727 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4384 % Double Excitation Contribution : 6.5616 % ||T1||/||T2|| : 3.7736 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 | 15 | | 0.948853 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.082398 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.065644 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.092722 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.064001 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.056378 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.104430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.193327 Printed all double excitations greater than 0.051231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8636 % Double Excitation Contribution : 98.1364 % ||T1||/||T2|| : 0.1378 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 | 7 | | 0.028423 | | 3 1 | 1 2 | 3 | | -0.084004 | | 5 7 | 1 1 | 14 | | 0.085950 | | 5 7 | 2 1 | 15 | | 0.043551 | | 5 7 | 3 1 | 16 | | -0.028197 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.456365 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.851216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.027303 Printed all double excitations greater than 0.198128 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= 1.525783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440784 11.994353 2 1.290100 35.105415 3 1.528441 41.590988 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= 1.528441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440784 11.994333 2 1.290102 35.105461 3 1.528383 41.589404 Converged root to diff. 0.000058 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.458331002597276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7374 % Double Excitation Contribution : 3.2626 % ||T1||/||T2|| : 5.4452 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 | 14 | | 0.971898 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052377 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036348 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098047 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041652 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196710 Printed all double excitations greater than 0.036125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4790 % Double Excitation Contribution : 6.5210 % ||T1||/||T2|| : 3.7862 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 | 15 | | 0.949121 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.081759 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.065400 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.092402 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.063885 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.056216 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.104082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.193369 Printed all double excitations greater than 0.051073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8928 % Double Excitation Contribution : 98.1072 % ||T1||/||T2|| : 0.1389 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 | 7 | | 0.028376 | | 3 1 | 1 2 | 3 | | -0.085457 | | 5 7 | 1 1 | 14 | | 0.086024 | | 5 7 | 2 1 | 15 | | 0.043824 | | 5 7 | 3 1 | 16 | | -0.028414 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.457325 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.850484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.027516 Printed all double excitations greater than 0.198098 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.290102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440882 11.997001 2 1.290090 35.105126 Converged root to diff. 0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.696623836235460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7542 % Double Excitation Contribution : 3.2458 % ||T1||/||T2|| : 5.4598 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 | 14 | | 0.972010 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052314 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.036255 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.097567 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041514 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196727 Printed all double excitations greater than 0.036032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5537 % Double Excitation Contribution : 6.4463 % ||T1||/||T2|| : 3.8096 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 | 15 | | 0.949608 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.080615 | | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.064959 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.091783 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.063671 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.055925 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.103451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193446 Printed all double excitations greater than 0.050779 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441211 12.005955 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441211 12.005953 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.545502864831832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8028 % Double Excitation Contribution : 3.1972 % ||T1||/||T2|| : 5.5025 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 | 14 | | 0.972337 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.052111 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.035986 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.096189 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041111 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.036039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196777 Printed all double excitations greater than 0.035762 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.610032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3735574517 10.1650153428 2 1.2620741817 34.3427854608 3 1.4957738600 40.7020771962 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.613156070520262 @@ 3 2 -197.724639340484430 @@ 3 3 -197.490939662207239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0770 % Double Excitation Contribution (+/-): 0.1729 % / 0.7500 % ||T1||/||T2|| : 10.3608 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 | 14 | | 0.981268 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041545 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020363 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199075 Printed all double excitations greater than 0.019214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1845 % Double Excitation Contribution (+/-): 0.3489 % / 1.4666 % ||T1||/||T2|| : 7.3539 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 | 15 | | 0.960878 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.041430 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034869 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035517 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030710 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028867 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.050004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8412 % Double Excitation Contribution (+/-): 1.4568 % / 92.7021 % ||T1||/||T2|| : 0.2491 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 | 7 | | 0.080388 | | 3 1 | 1 2 | 3 | | 0.184650 | | 5 7 | 1 1 | 14 | | 0.084774 | | 5 7 | 2 1 | 15 | | 0.059397 | | 5 7 | 3 1 | 16 | | -0.067737 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.470608 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.810782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048337 Printed all double excitations greater than 0.194071 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= 1.495774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373595 10.166043 2 1.262069 34.342645 3 1.498184 40.767662 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= 1.498184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373596 10.166060 2 1.262073 34.342758 3 1.498137 40.766371 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.488576913675644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0795 % Double Excitation Contribution (+/-): 0.1727 % / 0.7478 % ||T1||/||T2|| : 10.3747 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 | 14 | | 0.981297 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041421 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020332 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1951 % Double Excitation Contribution (+/-): 0.3473 % / 1.4576 % ||T1||/||T2|| : 7.3759 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 | 15 | | 0.961015 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.026896 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.041033 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034746 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035421 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030623 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028775 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.049837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198187 Printed all double excitations greater than 0.026869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9716 % Double Excitation Contribution (+/-): 1.4550 % / 92.5734 % ||T1||/||T2|| : 0.2520 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 | 7 | | 0.080750 | | 3 1 | 1 2 | 3 | | 0.187469 | | 5 7 | 1 1 | 14 | | 0.084848 | | 5 7 | 2 1 | 15 | | 0.060191 | | 5 7 | 3 1 | 16 | | -0.068341 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.471607 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.809349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.048874 Printed all double excitations greater than 0.193936 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.262073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373674 10.168183 2 1.262066 34.342557 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.724647737578977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0841 % Double Excitation Contribution (+/-): 0.1722 % / 0.7437 % ||T1||/||T2|| : 10.4011 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 | 14 | | 0.981353 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041200 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020273 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199082 Printed all double excitations greater than 0.019140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2148 % Double Excitation Contribution (+/-): 0.3443 % / 1.4408 % ||T1||/||T2|| : 7.4174 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 | 15 | | 0.961272 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.026791 | | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.040318 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.034497 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | 0.035246 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.030458 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.028600 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.049521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026722 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373963 10.176061 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373963 10.176062 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 -198.612750127972134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0981 % Double Excitation Contribution (+/-): 0.1708 % / 0.7311 % ||T1||/||T2|| : 10.4825 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 | 14 | | 0.981519 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.040496 | | 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020086 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018993 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.520783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8777457225 23.8846760929 2 1.5071047590 41.0104066412 3 1.5186055372 41.3233587367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.108967799752492 @@ 4 2 -197.479608763249672 @@ 4 3 -197.468107985004991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1720 % Double Excitation Contribution : 99.8280 % ||T1||/||T2|| : 0.0415 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 | 10 | | -0.027833 | | 6 7 | 2 1 | 11 | | -0.008321 | | 7 6 | 1 1 | 8 | | -0.027833 | | 7 6 | 2 1 | 9 | | -0.008321 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954168 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.008294 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9098 % Double Excitation Contribution : 2.0902 % ||T1||/||T2|| : 6.8441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.226728 | | 3 2 | 1 1 | 3 | | 0.226728 | | 6 7 | 1 1 | 10 | | -0.661903 | | 7 6 | 1 1 | 8 | | 0.661903 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037442 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037442 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032938 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2044 % Double Excitation Contribution : 4.7956 % ||T1||/||T2|| : 4.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.203100 | | 3 2 | 1 1 | 3 | | 0.203100 | | 6 7 | 1 1 | 10 | | 0.659348 | | 7 6 | 1 1 | 8 | | 0.659348 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.140011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043798 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= 1.518606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.877813 23.886519 2 1.507104 41.010396 3 1.518607 41.323387 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.468106958893770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1720 % Double Excitation Contribution : 99.8280 % ||T1||/||T2|| : 0.0415 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 | 10 | | -0.027833 | | 6 7 | 2 1 | 11 | | -0.008321 | | 7 6 | 1 1 | 8 | | -0.027833 | | 7 6 | 2 1 | 9 | | -0.008321 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954168 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.008294 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9098 % Double Excitation Contribution : 2.0902 % ||T1||/||T2|| : 6.8441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.226728 | | 3 2 | 1 1 | 3 | | 0.226728 | | 6 7 | 1 1 | 10 | | -0.661903 | | 7 6 | 1 1 | 8 | | 0.661903 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037442 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037442 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032938 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.3234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2044 % Double Excitation Contribution : 4.7956 % ||T1||/||T2|| : 4.4556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.203100 | | 3 2 | 1 1 | 3 | | 0.203100 | | 6 7 | 1 1 | 10 | | 0.659348 | | 7 6 | 1 1 | 8 | | 0.659348 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.140011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043798 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.507104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.878169 23.896195 2 1.507107 41.010473 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.479606326119097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1723 % Double Excitation Contribution : 99.8277 % ||T1||/||T2|| : 0.0415 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 | 10 | | -0.027859 | | 6 7 | 2 1 | 11 | | -0.008320 | | 7 6 | 1 1 | 8 | | -0.027859 | | 7 6 | 2 1 | 9 | | -0.008320 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.954093 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.222803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.008301 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9105 % Double Excitation Contribution : 2.0895 % ||T1||/||T2|| : 6.8453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.226713 | | 3 2 | 1 1 | 3 | | 0.226713 | | 6 7 | 1 1 | 10 | | -0.661910 | | 7 6 | 1 1 | 8 | | 0.661910 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.037429 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.037429 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032927 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.032927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028910 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.878169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894966 24.353259 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894575 24.342630 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894584 24.342879 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.092129165557424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1831 % Double Excitation Contribution : 99.8169 % ||T1||/||T2|| : 0.0428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.028787 | | 7 6 | 1 1 | 8 | | -0.028787 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.951213 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.233628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.008557 Printed all double excitations greater than 0.199817 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.507338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8406249086 22.8745673655 2 1.4563246088 39.6286084639 3 1.5024440447 40.8835821554 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.146088613584368 @@ 4 2 -197.530388913445734 @@ 4 3 -197.484269477486066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6334 % Double Excitation Contribution (+/-): 0.1129 % / 99.2537 % ||T1||/||T2|| : 0.0798 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 | 10 | | -0.053512 | | 6 7 | 2 1 | 11 | | -0.016729 | | 7 6 | 1 1 | 8 | | 0.053512 | | 7 6 | 2 1 | 9 | | 0.016729 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.015917 Printed all double excitations greater than 0.199366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4635 % Double Excitation Contribution (+/-): 0.1265 % / 0.4100 % ||T1||/||T2|| : 13.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.299004 | | 3 2 | 1 1 | 3 | | 0.299004 | | 6 7 | 1 1 | 10 | | 0.638591 | | 7 6 | 1 1 | 8 | | 0.638591 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015697 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7946 % Double Excitation Contribution (+/-): 0.1736 % / 4.0318 % ||T1||/||T2|| : 4.7727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.258389 | | 3 2 | 1 1 | 3 | | -0.258389 | | 6 7 | 1 1 | 10 | | 0.641985 | | 7 6 | 1 1 | 8 | | -0.641985 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.179507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041014 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= 1.502444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.840793 22.879134 2 1.456324 39.628594 3 1.502468 40.884236 Converged root to diff. -0.000024 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.484245445788673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6338 % Double Excitation Contribution (+/-): 0.1130 % / 99.2533 % ||T1||/||T2|| : 0.0799 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 | 10 | | -0.053531 | | 6 7 | 2 1 | 11 | | -0.016729 | | 7 6 | 1 1 | 8 | | 0.053531 | | 7 6 | 2 1 | 9 | | 0.016729 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.015922 Printed all double excitations greater than 0.199365 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4635 % Double Excitation Contribution (+/-): 0.1265 % / 0.4100 % ||T1||/||T2|| : 13.6164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.299004 | | 3 2 | 1 1 | 3 | | 0.299004 | | 6 7 | 1 1 | 10 | | 0.638591 | | 7 6 | 1 1 | 8 | | 0.638591 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015697 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8282 % Double Excitation Contribution (+/-): 0.1735 % / 3.9983 % ||T1||/||T2|| : 4.7928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.258361 | | 3 2 | 1 1 | 3 | | -0.258361 | | 6 7 | 1 1 | 10 | | 0.642128 | | 7 6 | 1 1 | 8 | | -0.642128 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.178613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040850 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.456324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.842354 22.921613 2 1.456340 39.629040 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.530373041805348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6380 % Double Excitation Contribution (+/-): 0.1129 % / 99.2491 % ||T1||/||T2|| : 0.0801 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 | 10 | | -0.053726 | | 6 7 | 2 1 | 11 | | -0.016734 | | 7 6 | 1 1 | 8 | | 0.053726 | | 7 6 | 2 1 | 9 | | 0.016734 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.962981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.015975 Printed all double excitations greater than 0.199361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.6290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4641 % Double Excitation Contribution (+/-): 0.1263 % / 0.4096 % ||T1||/||T2|| : 13.6242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.298958 | | 3 2 | 1 1 | 3 | | 0.298958 | | 6 7 | 1 1 | 10 | | 0.638614 | | 7 6 | 1 1 | 8 | | 0.638614 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.015682 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.015682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199463 Printed all double excitations greater than 0.014640 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.842354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.860095 23.404370 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.860095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.859648 23.392205 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.859648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.859659 23.392510 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.127054584321343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6820 % Double Excitation Contribution (+/-): 0.1131 % / 99.2050 % ||T1||/||T2|| : 0.0829 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 | 10 | | -0.055706 | | 6 7 | 2 1 | 11 | | -0.016782 | | 7 6 | 1 1 | 8 | | 0.055706 | | 7 6 | 2 1 | 9 | | 0.016782 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.960286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.016516 Printed all double excitations greater than 0.199317 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 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= 1.462130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8861197093 24.1125438662 2 1.3555418517 36.8861701398 3 1.4037392199 38.1976872438 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.100593812908500 @@ 5 2 -197.631171670507399 @@ 5 3 -197.582974302307179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2652 % Double Excitation Contribution : 3.7348 % ||T1||/||T2|| : 5.0769 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 | | 0.952005 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121432 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056749 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196230 Printed all double excitations greater than 0.038651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1173 % Double Excitation Contribution : 20.8827 % ||T1||/||T2|| : 1.9464 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 | 22 | | 0.623450 | | 3 7 | 1 1 | 24 | | -0.623450 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.294730 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.294730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.177896 Printed all double excitations greater than 0.091395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.1977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1393 % Double Excitation Contribution : 69.8607 % ||T1||/||T2|| : 0.6568 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 | 22 | | 0.297147 | | 3 7 | 1 1 | 24 | | 0.297147 | | 5 1 | 1 1 | 1 | | -0.324887 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.561069 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.561069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.109799 Printed all double excitations greater than 0.167165 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.403739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886225 24.115412 2 1.356073 36.900612 3 1.405630 38.249128 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.405630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886222 24.115326 2 1.356058 36.900221 3 1.405570 38.247496 Converged root to diff. 0.000060 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.581143859179662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2697 % Double Excitation Contribution : 3.7303 % ||T1||/||T2|| : 5.0801 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 | | 0.952003 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121307 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056704 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.196234 Printed all double excitations greater than 0.038628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8224 % Double Excitation Contribution : 19.1776 % ||T1||/||T2|| : 2.0529 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 | 22 | | 0.630210 | | 3 7 | 1 1 | 24 | | -0.630210 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.280264 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.280264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.179803 Printed all double excitations greater than 0.087584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0835 % Double Excitation Contribution : 68.9165 % ||T1||/||T2|| : 0.6716 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 | 22 | | 0.303170 | | 3 7 | 1 1 | 24 | | 0.303170 | | 5 1 | 1 1 | 1 | | -0.326509 | | 5 1 | 2 2 | 8 | | -0.112587 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.556879 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.556879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.111505 Printed all double excitations greater than 0.166032 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.356058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886309 24.117691 2 1.356457 36.911083 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.356457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.886308 24.117673 2 1.356455 36.911009 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.630258846420702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2734 % Double Excitation Contribution : 3.7266 % ||T1||/||T2|| : 5.0827 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 | | 0.952003 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.121208 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056670 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.196238 Printed all double excitations greater than 0.038609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0396 % Double Excitation Contribution : 17.9604 % ||T1||/||T2|| : 2.1372 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 | 22 | | 0.634996 | | 3 7 | 1 1 | 24 | | -0.634996 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.269475 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.269475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.181151 Printed all double excitations greater than 0.084759 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.886308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.887052 24.137902 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.887052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.887051 24.137875 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.099662902730813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3071 % Double Excitation Contribution : 3.6929 % ||T1||/||T2|| : 5.1068 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 | | 0.951997 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.120284 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056353 | | 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | -0.041077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196272 Printed all double excitations greater than 0.038434 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 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= 1.253792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6786789289 18.4677930889 2 1.0844766321 29.5101103023 3 1.2513719442 34.0515627634 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.308034593348566 @@ 5 2 -197.902236890145019 @@ 5 3 -197.735341578019472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4032 % Double Excitation Contribution (+/-): 0.1246 % / 0.4721 % ||T1||/||T2|| : 12.9061 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 | | 0.979458 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015505 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9307 % Double Excitation Contribution (+/-): 0.1239 % / 95.9454 % ||T1||/||T2|| : 0.2023 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 | 22 | | -0.128536 | | 3 7 | 1 1 | 24 | | -0.128536 | | 5 1 | 1 1 | 1 | | -0.057716 | | 5 1 | 1 2 | 7 | | -0.040796 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.679235 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.679235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.039652 Printed all double excitations greater than 0.196030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1860 % Double Excitation Contribution (+/-): 0.1968 % / 0.6172 % ||T1||/||T2|| : 11.0385 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 | 22 | | 0.667971 | | 3 7 | 1 1 | 24 | | 0.667971 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022604 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022604 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.032533 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.032533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018045 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= 1.251372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678680 18.467832 2 1.084518 29.511234 3 1.251371 34.051540 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 -197.735342396468212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4032 % Double Excitation Contribution (+/-): 0.1246 % / 0.4721 % ||T1||/||T2|| : 12.9062 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 | | 0.979458 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015505 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9325 % Double Excitation Contribution (+/-): 0.1239 % / 95.9436 % ||T1||/||T2|| : 0.2023 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 | 22 | | -0.128570 | | 3 7 | 1 1 | 24 | | -0.128570 | | 5 1 | 1 1 | 1 | | -0.057721 | | 5 1 | 1 2 | 7 | | -0.040794 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.679228 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.679228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.039661 Printed all double excitations greater than 0.196028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1859 % Double Excitation Contribution (+/-): 0.1968 % / 0.6173 % ||T1||/||T2|| : 11.0377 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 | 22 | | 0.667971 | | 3 7 | 1 1 | 24 | | 0.667971 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.022604 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.022604 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.032542 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.032542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.199184 Printed all double excitations greater than 0.018046 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= 1.084518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678816 18.471535 2 1.087310 29.587220 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= 1.087310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.678815 18.471493 2 1.087267 29.586032 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.899446801840384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4043 % Double Excitation Contribution (+/-): 0.1245 % / 0.4713 % ||T1||/||T2|| : 12.9175 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 | | 0.979472 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015489 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199403 Printed all double excitations greater than 0.015437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0559 % Double Excitation Contribution (+/-): 0.1239 % / 95.8202 % ||T1||/||T2|| : 0.2056 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 | 22 | | -0.130833 | | 3 7 | 1 1 | 24 | | -0.130833 | | 5 1 | 1 1 | 1 | | -0.058347 | | 5 1 | 1 2 | 7 | | -0.040654 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.678788 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.678788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.040278 Printed all double excitations greater than 0.195902 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.678815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679111 18.479559 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.679111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.679111 18.479555 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 -198.307602353841816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4067 % Double Excitation Contribution (+/-): 0.1241 % / 0.4692 % ||T1||/||T2|| : 12.9436 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 | | 0.979513 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.015446 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199406 Printed all double excitations greater than 0.015406 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.457458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7338415380 19.9688440401 2 1.2949239763 35.2366738416 3 1.4518860119 39.5078280998 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.252871984213357 @@ 6 2 -197.691789545933005 @@ 6 3 -197.534827510291933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9686 % Double Excitation Contribution : 8.0314 % ||T1||/||T2|| : 3.3840 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 | 5 | | 0.947534 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.083074 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.209305 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061913 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.071064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191801 Printed all double excitations greater than 0.056679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5495 % Double Excitation Contribution : 95.4505 % ||T1||/||T2|| : 0.2183 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 | 14 | | -0.043127 | | 1 6 | 2 1 | 15 | | 0.053684 | | 5 2 | 1 1 | 5 | | 0.190262 | | 5 2 | 2 1 | 6 | | -0.051881 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042659 Printed all double excitations greater than 0.195398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0245 % Double Excitation Contribution : 6.9755 % ||T1||/||T2|| : 3.6518 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 | 14 | | 0.887207 | | 1 6 | 2 1 | 15 | | -0.248281 | | 5 2 | 2 1 | 6 | | 0.283773 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.062542 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.105969 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.119426 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.062092 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.059799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052822 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= 1.451886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733845 19.968929 2 1.295060 35.240367 3 1.451890 39.507929 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.534823806962663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9708 % Double Excitation Contribution : 8.0292 % ||T1||/||T2|| : 3.3845 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 | 5 | | 0.947546 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.083073 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.209253 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061909 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.071070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5498 % Double Excitation Contribution : 95.4502 % ||T1||/||T2|| : 0.2183 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 | 14 | | -0.043182 | | 1 6 | 2 1 | 15 | | 0.053700 | | 5 2 | 1 1 | 5 | | 0.190248 | | 5 2 | 2 1 | 6 | | -0.051897 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042660 Printed all double excitations greater than 0.195397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0238 % Double Excitation Contribution : 6.9762 % ||T1||/||T2|| : 3.6516 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 | 14 | | 0.887205 | | 1 6 | 2 1 | 15 | | -0.248278 | | 5 2 | 2 1 | 6 | | 0.283770 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.062594 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.105961 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.119431 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.062097 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.059799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052825 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.295060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733960 19.972063 2 1.298714 35.339815 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.298714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733958 19.972009 2 1.298631 35.337551 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.688082385994221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0415 % Double Excitation Contribution : 7.9585 % ||T1||/||T2|| : 3.4008 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 | 5 | | 0.947932 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082956 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.207866 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061683 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.070901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5589 % Double Excitation Contribution : 95.4411 % ||T1||/||T2|| : 0.2186 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 | 14 | | -0.044585 | | 1 6 | 2 1 | 15 | | 0.054226 | | 5 2 | 1 1 | 5 | | 0.189628 | | 5 2 | 2 1 | 6 | | -0.053080 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.936133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.042703 Printed all double excitations greater than 0.195388 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734340 19.982411 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734340 19.982405 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.252373620677702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2586 % Double Excitation Contribution : 7.7414 % ||T1||/||T2|| : 3.4522 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 | 5 | | 0.949118 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.082577 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.203540 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.061011 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.070414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055647 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.417259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6869057022 18.6916549797 2 1.2236795046 33.2980131482 3 1.4142489067 38.4836703681 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.299807819985205 @@ 6 2 -197.763034017674499 @@ 6 3 -197.572464615548654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4547 % Double Excitation Contribution (+/-): 0.1682 % / 1.3771 % ||T1||/||T2|| : 7.9819 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 | 5 | | 0.978090 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.081259 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029549 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034398 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3687 % Double Excitation Contribution (+/-): 1.4651 % / 89.1662 % ||T1||/||T2|| : 0.3215 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 | 14 | | -0.061735 | | 1 6 | 2 1 | 15 | | 0.131997 | | 5 2 | 1 1 | 5 | | 0.250142 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.911364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061217 Printed all double excitations greater than 0.190401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.2181 % / 1.0734 % ||T1||/||T2|| : 8.7423 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 | 14 | | 0.905065 | | 5 2 | 2 1 | 6 | | 0.389231 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.048097 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033781 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025447 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.027700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 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= 1.414249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686904 18.691621 2 1.223756 33.300097 3 1.414248 38.483641 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.572465687215413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4548 % Double Excitation Contribution (+/-): 0.1683 % / 1.3769 % ||T1||/||T2|| : 7.9823 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 | 5 | | 0.978091 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.081247 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029548 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034399 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3693 % Double Excitation Contribution (+/-): 1.4651 % / 89.1656 % ||T1||/||T2|| : 0.3215 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 | 14 | | -0.061781 | | 1 6 | 2 1 | 15 | | 0.131994 | | 5 2 | 1 1 | 5 | | 0.250142 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.911360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061219 Printed all double excitations greater than 0.190400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.2181 % / 1.0734 % ||T1||/||T2|| : 8.7423 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 | 14 | | 0.905065 | | 5 2 | 2 1 | 6 | | 0.389232 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.048095 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033781 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025447 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.027700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 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= 1.223756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686980 18.693688 2 1.228484 33.428742 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= 1.228484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686981 18.693712 2 1.228372 33.425711 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= 1.228372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686981 18.693711 2 1.228375 33.425782 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -197.758338616489198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4706 % Double Excitation Contribution (+/-): 0.1679 % / 1.3615 % ||T1||/||T2|| : 8.0241 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 | 5 | | 0.978200 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.080467 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029418 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034304 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4228 % Double Excitation Contribution (+/-): 1.4702 % / 89.1070 % ||T1||/||T2|| : 0.3225 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 | 14 | | -0.064810 | | 1 6 | 2 1 | 15 | | 0.133726 | | 5 2 | 1 1 | 5 | | 0.248964 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.910625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.061393 Printed all double excitations greater than 0.190344 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687186 18.699274 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.687186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687186 18.699277 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 -198.299527699510833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5080 % Double Excitation Contribution (+/-): 0.1673 % / 1.3247 % ||T1||/||T2|| : 8.1254 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 | 5 | | 0.978464 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.078592 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029117 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034045 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024430 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 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= 1.457458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7338415380 19.9688440401 2 1.2949239763 35.2366738416 3 1.4518860119 39.5078280998 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.252871984213357 @@ 7 2 -197.691789545933005 @@ 7 3 -197.534827510291933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9686 % Double Excitation Contribution : 8.0314 % ||T1||/||T2|| : 3.3840 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 | 6 | | 0.947534 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.083074 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.209305 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061913 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.071064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191801 Printed all double excitations greater than 0.056679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5495 % Double Excitation Contribution : 95.4505 % ||T1||/||T2|| : 0.2183 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 | 15 | | -0.043127 | | 1 7 | 2 1 | 16 | | 0.053684 | | 5 3 | 1 1 | 6 | | 0.190262 | | 5 3 | 2 1 | 7 | | -0.051881 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042659 Printed all double excitations greater than 0.195398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0245 % Double Excitation Contribution : 6.9755 % ||T1||/||T2|| : 3.6518 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 | 15 | | 0.887207 | | 1 7 | 2 1 | 16 | | -0.248281 | | 5 3 | 2 1 | 7 | | 0.283773 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.062542 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.105969 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.119426 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.062092 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.059799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052822 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= 1.451886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733845 19.968929 2 1.295060 35.240367 3 1.451890 39.507929 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.534823806962663 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9708 % Double Excitation Contribution : 8.0292 % ||T1||/||T2|| : 3.3845 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 | 6 | | 0.947546 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.083073 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.209253 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061909 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.071070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191803 Printed all double excitations greater than 0.056672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5498 % Double Excitation Contribution : 95.4502 % ||T1||/||T2|| : 0.2183 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 | 15 | | -0.043182 | | 1 7 | 2 1 | 16 | | 0.053700 | | 5 3 | 1 1 | 6 | | 0.190248 | | 5 3 | 2 1 | 7 | | -0.051897 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.042660 Printed all double excitations greater than 0.195397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0238 % Double Excitation Contribution : 6.9762 % ||T1||/||T2|| : 3.6516 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 | 15 | | 0.887205 | | 1 7 | 2 1 | 16 | | -0.248278 | | 5 3 | 2 1 | 7 | | 0.283770 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.062594 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.105961 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.119431 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.062097 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.059799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.192898 Printed all double excitations greater than 0.052825 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.295060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733960 19.972063 2 1.298714 35.339815 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.298714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733958 19.972009 2 1.298631 35.337551 Converged root to diff. 0.000083 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.688082385994221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0415 % Double Excitation Contribution : 7.9585 % ||T1||/||T2|| : 3.4008 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 | 6 | | 0.947932 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082956 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.207866 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061683 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.070901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.191877 Printed all double excitations greater than 0.056421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5589 % Double Excitation Contribution : 95.4411 % ||T1||/||T2|| : 0.2186 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 | 15 | | -0.044585 | | 1 7 | 2 1 | 16 | | 0.054226 | | 5 3 | 1 1 | 6 | | 0.189628 | | 5 3 | 2 1 | 7 | | -0.053080 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.936133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.042703 Printed all double excitations greater than 0.195388 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734340 19.982411 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.734340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.734340 19.982405 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.252373620677702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2586 % Double Excitation Contribution : 7.7414 % ||T1||/||T2|| : 3.4522 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 | 6 | | 0.949118 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.082577 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.203540 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.061011 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.070414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192103 Printed all double excitations greater than 0.055647 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 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= 1.417259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6869057022 18.6916549797 2 1.2236795046 33.2980131482 3 1.4142489067 38.4836703681 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.299807819985205 @@ 7 2 -197.763034017674471 @@ 7 3 -197.572464615548654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4547 % Double Excitation Contribution (+/-): 0.1682 % / 1.3771 % ||T1||/||T2|| : 7.9819 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 | 6 | | 0.978090 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.081259 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029549 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034398 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3687 % Double Excitation Contribution (+/-): 1.4651 % / 89.1662 % ||T1||/||T2|| : 0.3215 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 | 15 | | -0.061735 | | 1 7 | 2 1 | 16 | | 0.131997 | | 5 3 | 1 1 | 6 | | 0.250142 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.911364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061217 Printed all double excitations greater than 0.190401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.2181 % / 1.0734 % ||T1||/||T2|| : 8.7423 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 | 15 | | 0.905065 | | 5 3 | 2 1 | 7 | | 0.389231 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.048097 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033781 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025447 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.027700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 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= 1.414249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686904 18.691621 2 1.223756 33.300097 3 1.414248 38.483641 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.572465687215413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4548 % Double Excitation Contribution (+/-): 0.1683 % / 1.3769 % ||T1||/||T2|| : 7.9823 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 | 6 | | 0.978091 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.081247 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029548 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034399 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3693 % Double Excitation Contribution (+/-): 1.4651 % / 89.1656 % ||T1||/||T2|| : 0.3215 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 | 15 | | -0.061781 | | 1 7 | 2 1 | 16 | | 0.131994 | | 5 3 | 1 1 | 6 | | 0.250142 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.911360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.061219 Printed all double excitations greater than 0.190400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7085 % Double Excitation Contribution (+/-): 0.2181 % / 1.0734 % ||T1||/||T2|| : 8.7423 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 | 15 | | 0.905065 | | 5 3 | 2 1 | 7 | | 0.389232 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.048095 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033781 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025447 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.027700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198704 Printed all double excitations greater than 0.022729 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= 1.223756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686980 18.693688 2 1.228484 33.428742 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= 1.228484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686981 18.693712 2 1.228372 33.425711 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= 1.228372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686981 18.693711 2 1.228375 33.425782 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -197.758338616489198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4706 % Double Excitation Contribution (+/-): 0.1679 % / 1.3615 % ||T1||/||T2|| : 8.0241 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 | 6 | | 0.978200 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.080467 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029418 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034304 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.4258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4228 % Double Excitation Contribution (+/-): 1.4702 % / 89.1070 % ||T1||/||T2|| : 0.3225 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 | 15 | | -0.064810 | | 1 7 | 2 1 | 16 | | 0.133726 | | 5 3 | 1 1 | 6 | | 0.248964 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.910625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.061393 Printed all double excitations greater than 0.190344 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.686981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687186 18.699274 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.687186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687186 18.699277 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 -198.299527699510833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5080 % Double Excitation Contribution (+/-): 0.1673 % / 1.3247 % ||T1||/||T2|| : 8.1254 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 | 6 | | 0.978464 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.078592 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029117 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034045 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024430 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 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= 1.363721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0721401465 29.1744174526 2 1.3563975070 36.9094537033 3 1.3588209518 36.9753989920 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.914573375751559 @@ 8 2 -197.630316015266516 @@ 8 3 -197.627892570423512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4267 % Double Excitation Contribution : 99.5733 % ||T1||/||T2|| : 0.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.043204 | | 3 6 | 1 1 | 8 | | -0.043204 | | 6 3 | 1 1 | 5 | | -0.013660 | | 7 2 | 1 1 | 3 | | 0.013660 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692163 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013065 Printed all double excitations greater than 0.199573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.8543 % Double Excitation Contribution : 18.1457 % ||T1||/||T2|| : 2.1239 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 | 10 | | 0.634275 | | 3 6 | 1 1 | 8 | | 0.634275 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.271144 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.271144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.180947 Printed all double excitations greater than 0.085196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1270 % Double Excitation Contribution : 2.8730 % ||T1||/||T2|| : 5.8144 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 | 10 | | -0.690460 | | 3 6 | 1 1 | 8 | | 0.690460 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.037593 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048108 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048108 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.037593 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.041591 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.041591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033900 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= 1.358821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.072230 29.176869 2 1.356436 36.910499 3 1.358819 36.975344 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 -197.627894575345834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4270 % Double Excitation Contribution : 99.5730 % ||T1||/||T2|| : 0.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.043221 | | 3 6 | 1 1 | 8 | | -0.043221 | | 6 3 | 1 1 | 5 | | -0.013658 | | 7 2 | 1 1 | 3 | | 0.013658 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692162 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013069 Printed all double excitations greater than 0.199573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9726 % Double Excitation Contribution : 18.0274 % ||T1||/||T2|| : 2.1324 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 | 10 | | 0.634735 | | 3 6 | 1 1 | 8 | | 0.634735 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.270079 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.270079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.181077 Printed all double excitations greater than 0.084917 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1268 % Double Excitation Contribution : 2.8732 % ||T1||/||T2|| : 5.8142 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 | 10 | | -0.690459 | | 3 6 | 1 1 | 8 | | 0.690459 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.037593 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.048108 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.048108 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.037593 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.041605 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.041605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.197106 Printed all double excitations greater than 0.033901 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.356436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.072274 29.178061 2 1.356452 36.910943 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.630261302764893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4270 % Double Excitation Contribution : 99.5730 % ||T1||/||T2|| : 0.0655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.043221 | | 3 6 | 1 1 | 8 | | -0.043221 | | 6 3 | 1 1 | 5 | | -0.013658 | | 7 2 | 1 1 | 3 | | 0.013658 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692162 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013069 Printed all double excitations greater than 0.199573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9726 % Double Excitation Contribution : 18.0274 % ||T1||/||T2|| : 2.1324 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 | 10 | | 0.634735 | | 3 6 | 1 1 | 8 | | 0.634735 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.270079 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.270079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.181077 Printed all double excitations greater than 0.084917 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.072274 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077232 29.312972 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.077232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.077150 29.310733 Converged root to diff. 0.000082 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.909563860281736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4436 % Double Excitation Contribution : 99.5564 % ||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 | 10 | | 0.044147 | | 3 6 | 1 1 | 8 | | -0.044147 | | 6 3 | 1 1 | 5 | | -0.013724 | | 7 2 | 1 1 | 3 | | 0.013724 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.692107 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.692107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.013321 Printed all double excitations greater than 0.199556 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 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= 1.354241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0782839279 29.3415982487 2 1.2996718651 35.3658704674 3 1.3167294383 35.8300306466 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.908429594356562 @@ 8 2 -197.687041657150360 @@ 8 3 -197.669984083907934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0365 % Double Excitation Contribution (+/-): 0.1260 % / 97.8375 % ||T1||/||T2|| : 0.1442 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 | 10 | | -0.096303 | | 3 6 | 1 1 | 8 | | -0.096303 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686105 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028541 Printed all double excitations greater than 0.197953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0992 % Double Excitation Contribution (+/-): 0.2026 % / 65.6981 % ||T1||/||T2|| : 0.7193 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 | 10 | | 0.403297 | | 3 6 | 1 1 | 8 | | -0.403297 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.558445 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.558445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.116789 Printed all double excitations greater than 0.162359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0820 % Double Excitation Contribution (+/-): 0.2392 % / 0.6788 % ||T1||/||T2|| : 10.3893 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 | 10 | | 0.691555 | | 3 6 | 1 1 | 8 | | 0.691555 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023096 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023096 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020638 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.023166 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020638 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.023166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019162 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= 1.316729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.078959 29.359971 2 1.301355 35.411681 3 1.316737 35.830226 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.669976903760045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0482 % Double Excitation Contribution (+/-): 0.1260 % / 97.8258 % ||T1||/||T2|| : 0.1446 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 | 10 | | -0.096609 | | 3 6 | 1 1 | 8 | | -0.096609 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686063 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028623 Printed all double excitations greater than 0.197941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5769 % Double Excitation Contribution (+/-): 0.2051 % / 64.2179 % ||T1||/||T2|| : 0.7431 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 | 10 | | 0.412165 | | 3 6 | 1 1 | 8 | | -0.412165 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.551961 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.551961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.119293 Printed all double excitations greater than 0.160528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0823 % Double Excitation Contribution (+/-): 0.2388 % / 0.6788 % ||T1||/||T2|| : 10.3908 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 | 10 | | 0.691563 | | 3 6 | 1 1 | 8 | | 0.691563 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.023078 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.023078 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.020622 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.023229 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.020622 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.023229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019159 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.301355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.079231 29.367356 2 1.302032 35.430089 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.302032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.079219 29.367036 2 1.302011 35.429534 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.684702061979607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0504 % Double Excitation Contribution (+/-): 0.1259 % / 97.8237 % ||T1||/||T2|| : 0.1447 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 | 10 | | -0.096660 | | 3 6 | 1 1 | 8 | | -0.096660 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.686056 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.686056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.028638 Printed all double excitations greater than 0.197939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.4295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.1933 % Double Excitation Contribution (+/-): 0.2063 % / 63.6004 % ||T1||/||T2|| : 0.7531 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 | 10 | | 0.415811 | | 3 6 | 1 1 | 8 | | -0.415811 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.549235 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.549235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.120322 Printed all double excitations greater than 0.159758 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.079219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.083028 29.470703 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.083028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.082967 29.469037 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -197.903746313018246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1223 % Double Excitation Contribution (+/-): 0.1259 % / 97.7518 % ||T1||/||T2|| : 0.1473 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 | 10 | | -0.098509 | | 3 6 | 1 1 | 8 | | -0.098509 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.685807 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.029136 Printed all double excitations greater than 0.197866 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6079666013 Total MP2 energy: -198.9733918592 Total CC2 energy: -198.9751428663 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.2469663 | 33.93168 | 273677.457 | 95.83 | | ^1Ag | 2 | 1.5212174 | 41.39443 | 333868.618 | 98.08 | | ^1Ag | 3 | 1.6117692 | 43.85847 | 353742.458 | 95.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1508217 | 31.31545 | 252576.175 | 99.15 | | ^3Ag | 2 | 1.3921910 | 37.88345 | 305550.614 | 99.68 | | ^3Ag | 3 | 1.4612215 | 39.76186 | 320701.051 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4428798 | 12.05137 | 97200.884 | 97.75 | | ^1B3u | 2 | 1.2958246 | 35.26118 | 284400.616 | 96.48 | | ^1B3u | 3 | 1.7126630 | 46.60393 | 375886.083 | 97.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3764879 | 10.24476 | 82629.533 | 99.29 | | ^3B3u | 2 | 1.2681738 | 34.50876 | 278331.976 | 98.86 | | ^3B3u | 3 | 1.6858575 | 45.87452 | 370002.957 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4428798 | 12.05137 | 97200.884 | 97.75 | | ^1B2u | 2 | 1.2958246 | 35.26118 | 284400.616 | 96.48 | | ^1B2u | 3 | 1.7126630 | 46.60393 | 375886.083 | 97.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3764879 | 10.24476 | 82629.533 | 99.29 | | ^3B2u | 2 | 1.2681738 | 34.50876 | 278331.976 | 98.86 | | ^3B2u | 3 | 1.6858575 | 45.87452 | 370002.957 | 99.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5097370 | 41.08203 | 331348.976 | 98.26 | | ^1B1g | 2 | 1.5212182 | 41.39445 | 333868.811 | 97.82 | | ^1B1g | 3 | 1.6848490 | 45.84707 | 369781.608 | 95.51 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4612217 | 39.76187 | 320701.093 | 99.54 | | ^3B1g | 2 | 1.5102699 | 41.09654 | 331465.934 | 99.28 | | ^3B1g | 3 | 1.6662164 | 45.34006 | 365692.233 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8941943 | 24.33227 | 196252.966 | 97.55 | | ^1B1u | 2 | 1.3646037 | 37.13276 | 299495.895 | 97.74 | | ^1B1u | 3 | 1.4683684 | 39.95634 | 322269.613 | 96.62 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6858674 | 18.66340 | 150530.492 | 99.53 | | ^3B1u | 2 | 1.2523629 | 34.07853 | 274861.882 | 99.45 | | ^3B1u | 3 | 1.3166641 | 35.82825 | 288974.367 | 99.27 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7490124 | 20.38167 | 164389.227 | 96.71 | | ^1B2g | 2 | 1.4663821 | 39.90229 | 321833.666 | 97.64 | | ^1B2g | 3 | 1.5289687 | 41.60536 | 335569.842 | 97.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6939195 | 18.88251 | 152297.719 | 99.11 | | ^3B2g | 2 | 1.4259501 | 38.80208 | 312959.867 | 99.34 | | ^3B2g | 3 | 1.5008973 | 40.84149 | 329408.872 | 99.12 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7490124 | 20.38167 | 164389.227 | 96.71 | | ^1B3g | 2 | 1.4663821 | 39.90229 | 321833.666 | 97.64 | | ^1B3g | 3 | 1.5289687 | 41.60536 | 335569.842 | 97.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6939195 | 18.88251 | 152297.719 | 99.11 | | ^3B3g | 2 | 1.4259501 | 38.80208 | 312959.867 | 99.34 | | ^3B3g | 3 | 1.5008973 | 40.84149 | 329408.872 | 99.12 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3575405 | 36.94055 | 297945.688 | 97.87 | | ^1Au | 2 | 1.3646039 | 37.13276 | 299495.931 | 97.74 | | ^1Au | 3 | 1.8371471 | 49.99131 | 403207.172 | 95.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3166645 | 35.82826 | 288974.448 | 99.27 | | ^3Au | 2 | 1.3581279 | 36.95654 | 298074.615 | 99.13 | | ^3Au | 3 | 1.8144260 | 49.37304 | 398220.470 | 98.22 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.7281766076 2 ^1Ag -197.4539254996 3 ^1Ag -197.3633736207 1 ^3Ag -197.8243211273 2 ^3Ag -197.5829518197 3 ^3Ag -197.5139213495 1 ^1B3u -198.5322630500 2 ^1B3u -197.6793183037 3 ^1B3u -197.2624798412 1 ^3B3u -198.5986550084 2 ^3B3u -197.7069690618 3 ^3B3u -197.2892853352 1 ^1B2u -198.5322630500 2 ^1B2u -197.6793183037 3 ^1B2u -197.2624798412 1 ^3B2u -198.5986550084 2 ^3B2u -197.7069690618 3 ^3B2u -197.2892853352 1 ^1B1g -197.4654058342 2 ^1B1g -197.4539246172 3 ^1B1g -197.2902938730 1 ^3B1g -197.5139211591 2 ^3B1g -197.4648729314 3 ^3B1g -197.3089264395 1 ^1B1u -198.0809485519 2 ^1B1u -197.6105391496 3 ^1B1u -197.5067744553 1 ^3B1u -198.2892754732 2 ^3B1u -197.7227799713 3 ^3B1u -197.6584787580 1 ^1B2g -198.2261304273 2 ^1B2g -197.5087607758 3 ^1B2g -197.4461741521 1 ^3B2g -198.2812233925 2 ^3B2g -197.5491927793 3 ^3B2g -197.4742455947 1 ^1B3g -198.2261304273 2 ^1B3g -197.5087607758 3 ^1B3g -197.4461741521 1 ^3B3g -198.2812233925 2 ^3B3g -197.5491927793 3 ^3B3g -197.4742455947 1 ^1Au -197.6176024133 2 ^1Au -197.6105389869 3 ^1Au -197.1379957974 1 ^3Au -197.6584783896 2 ^3Au -197.6170149797 3 ^3Au -197.1607168824 Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9751428663 Total CCSD energy: -198.9817764259 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0193945 | 27.73914 | 223731.234 | 0.56 | | ^1Ag | 2 | 1.0273496 | 27.95561 | 225477.181 | 9.82 | | ^1Ag | 3 | 1.2330154 | 33.55206 | 270615.600 | 90.17 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1410639 | 31.04993 | 250434.576 | 98.89 | | ^3Ag | 2 | 1.3867552 | 37.73553 | 304357.588 | 99.62 | | ^3Ag | 3 | 1.4577132 | 39.66639 | 319931.072 | 99.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4413906 | 12.01085 | 96874.039 | 97.09 | | ^1B3u | 2 | 1.2900317 | 35.10355 | 283129.238 | 94.75 | | ^1B3u | 3 | 1.6449592 | 44.76162 | 361026.811 | 7.38 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3737487 | 10.17022 | 82028.356 | 99.17 | | ^3B3u | 2 | 1.2619308 | 34.33888 | 276961.788 | 98.54 | | ^3B3u | 3 | 1.6100315 | 43.81119 | 353361.077 | 24.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4413906 | 12.01085 | 96874.039 | 97.09 | | ^1B2u | 2 | 1.2900317 | 35.10355 | 283129.238 | 94.75 | | ^1B2u | 3 | 1.6449592 | 44.76162 | 361026.811 | 7.38 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3737487 | 10.17022 | 82028.356 | 99.17 | | ^3B2u | 2 | 1.2619308 | 34.33888 | 276961.788 | 98.54 | | ^3B2u | 3 | 1.6100315 | 43.81119 | 353361.077 | 24.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0193966 | 27.73919 | 223731.698 | 0.29 | | ^1B1g | 2 | 1.5079953 | 41.03464 | 330966.712 | 98.08 | | ^1B1g | 3 | 1.5207829 | 41.38261 | 333773.271 | 97.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9906835 | 26.95787 | 217429.902 | 1.13 | | ^3B1g | 2 | 1.4577141 | 39.66642 | 319931.265 | 99.51 | | ^3B1g | 3 | 1.5073380 | 41.01675 | 330822.443 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8914521 | 24.25765 | 195651.124 | 96.67 | | ^1B1u | 2 | 1.3637213 | 37.10875 | 299302.233 | 96.91 | | ^1B1u | 3 | 1.4621297 | 39.78657 | 320900.369 | 89.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6800251 | 18.50442 | 149248.262 | 99.44 | | ^3B1u | 2 | 1.1864032 | 32.28367 | 260385.406 | 19.63 | | ^3B1u | 3 | 1.2537916 | 34.11740 | 275175.439 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7369052 | 20.05221 | 161731.991 | 93.90 | | ^1B2g | 2 | 1.4158990 | 38.52857 | 310753.899 | 9.93 | | ^1B2g | 3 | 1.4574577 | 39.65944 | 319874.994 | 88.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6880883 | 18.72383 | 151017.922 | 98.78 | | ^3B2g | 2 | 1.3513250 | 36.77142 | 296581.547 | 16.43 | | ^3B2g | 3 | 1.4172587 | 38.56557 | 311052.332 | 98.79 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7369052 | 20.05221 | 161731.991 | 93.90 | | ^1B3g | 2 | 1.4158990 | 38.52857 | 310753.899 | 9.93 | | ^1B3g | 3 | 1.4574577 | 39.65944 | 319874.994 | 88.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6880883 | 18.72383 | 151017.922 | 98.78 | | ^3B3g | 2 | 1.3513250 | 36.77142 | 296581.547 | 16.43 | | ^3B3g | 3 | 1.4172587 | 38.56557 | 311052.332 | 98.79 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.1791389 | 32.08600 | 258791.068 | 1.03 | | ^1Au | 2 | 1.3596983 | 36.99927 | 298419.287 | 96.96 | | ^1Au | 3 | 1.3637213 | 37.10875 | 299302.233 | 96.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.1842036 | 32.22382 | 259902.647 | 5.93 | | ^3Au | 2 | 1.3181020 | 35.86738 | 289289.943 | 98.97 | | ^3Au | 3 | 1.3542406 | 36.85076 | 297221.456 | 98.75 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9623819084 2 ^1Ag -197.9544267876 3 ^1Ag -197.7487610146 1 ^3Ag -197.8407125275 2 ^3Ag -197.5950212032 3 ^3Ag -197.5240631920 1 ^1B3u -198.5403858233 2 ^1B3u -197.6917446873 3 ^1B3u -197.3368172258 1 ^3B3u -198.6080277327 2 ^3B3u -197.7198456567 3 ^3B3u -197.3717448808 1 ^1B2u -198.5403858233 2 ^1B2u -197.6917446873 3 ^1B2u -197.3368172258 1 ^3B2u -198.6080277327 2 ^3B2u -197.7198456567 3 ^3B2u -197.3717448808 1 ^1B1g -197.9623797933 2 ^1B1g -197.4737811162 3 ^1B1g -197.4609934892 1 ^3B1g -197.9910928892 2 ^3B1g -197.5240623118 3 ^3B1g -197.4744384530 1 ^1B1u -198.0903243046 2 ^1B1u -197.6180550961 3 ^1B1u -197.5196467493 1 ^3B1u -198.3017513031 2 ^3B1u -197.7953732104 3 ^3B1u -197.7279848611 1 ^1B2g -198.2448712491 2 ^1B2g -197.5658774663 3 ^1B2g -197.5243187028 1 ^3B2g -198.2936881374 2 ^3B2g -197.6304514558 3 ^3B2g -197.5645177092 1 ^1B3g -198.2448712491 2 ^1B3g -197.5658774663 3 ^1B3g -197.5243187028 1 ^3B3g -198.2936881374 2 ^3B3g -197.6304514558 3 ^3B3g -197.5645177092 1 ^1Au -197.8026375509 2 ^1Au -197.6220780943 3 ^1Au -197.6180550958 1 ^3Au -197.7975728219 2 ^3Au -197.6636744486 3 ^3Au -197.6275358144 Total SCF energy: -198.6079666013 Total RSTAR energy: -198.9817764259 Total CC3 energy: -198.9867135222 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8945848 | 24.34289 | 196338.673 | 0.35 | | ^1Ag | 2 | 0.9130937 | 24.84654 | 200400.903 | 4.48 | | ^1Ag | 3 | 1.2204867 | 33.21113 | 267865.864 | 88.51 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.1411006 | 31.05093 | 250442.638 | 98.78 | | ^3Ag | 2 | 1.3856071 | 37.70429 | 304105.603 | 99.59 | | ^3Ag | 3 | 1.4563378 | 39.62897 | 319629.205 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4412107 | 12.00595 | 96834.545 | 96.80 | | ^1B3u | 2 | 1.2900897 | 35.10513 | 283141.956 | 93.55 | | ^1B3u | 3 | 1.5283825 | 41.58940 | 335441.187 | 1.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3739634 | 10.17606 | 82075.477 | 99.10 | | ^3B3u | 2 | 1.2620658 | 34.34256 | 276991.420 | 98.21 | | ^3B3u | 3 | 1.4981366 | 40.76637 | 328802.977 | 5.97 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4412107 | 12.00595 | 96834.545 | 96.80 | | ^1B2u | 2 | 1.2900897 | 35.10513 | 283141.956 | 93.55 | | ^1B2u | 3 | 1.5283825 | 41.58940 | 335441.187 | 1.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3739634 | 10.17606 | 82075.477 | 99.10 | | ^3B2u | 2 | 1.2620658 | 34.34256 | 276991.420 | 98.21 | | ^3B2u | 3 | 1.4981366 | 40.76637 | 328802.977 | 5.97 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8945844 | 24.34288 | 196338.570 | 0.18 | | ^1B1g | 2 | 1.5071072 | 41.01047 | 330771.793 | 97.91 | | ^1B1g | 3 | 1.5186066 | 41.32339 | 333295.613 | 95.20 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8596589 | 23.39251 | 188673.327 | 0.68 | | ^3B1g | 2 | 1.4563405 | 39.62904 | 319629.787 | 99.46 | | ^3B1g | 3 | 1.5024681 | 40.88424 | 329753.624 | 95.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8870506 | 24.13788 | 194685.106 | 96.31 | | ^1B1u | 2 | 1.3564547 | 36.91101 | 297707.387 | 82.04 | | ^1B1u | 3 | 1.4055697 | 38.24750 | 308486.881 | 31.08 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6791112 | 18.47955 | 149047.672 | 99.41 | | ^3B1u | 2 | 1.0872667 | 29.58603 | 238627.460 | 4.06 | | ^3B1u | 3 | 1.2513711 | 34.05154 | 274644.214 | 99.19 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.7343399 | 19.98241 | 161168.978 | 92.26 | | ^1B2g | 2 | 1.2986311 | 35.33755 | 285016.587 | 4.56 | | ^1B2g | 3 | 1.4518897 | 39.50793 | 318652.957 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6871858 | 18.69928 | 150819.854 | 98.51 | | ^3B2g | 2 | 1.2283749 | 33.42578 | 269597.127 | 9.42 | | ^3B2g | 3 | 1.4142478 | 38.48364 | 310391.519 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.7343399 | 19.98241 | 161168.978 | 92.26 | | ^1B3g | 2 | 1.2986311 | 35.33755 | 285016.587 | 4.56 | | ^1B3g | 3 | 1.4518897 | 39.50793 | 318652.957 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6871858 | 18.69928 | 150819.854 | 98.51 | | ^3B3g | 2 | 1.2283749 | 33.42578 | 269597.127 | 9.42 | | ^3B3g | 3 | 1.4142478 | 38.48364 | 310391.519 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0771497 | 29.31073 | 236407.023 | 0.44 | | ^1Au | 2 | 1.3564522 | 36.91094 | 297706.848 | 81.97 | | ^1Au | 3 | 1.3588189 | 36.97534 | 298226.285 | 97.13 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0829672 | 29.46904 | 237683.827 | 2.12 | | ^3Au | 2 | 1.3020115 | 35.42953 | 285758.483 | 36.19 | | ^3Au | 3 | 1.3167366 | 35.83023 | 288990.281 | 99.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.0921286986 2 ^1Ag -198.0736198169 3 ^1Ag -197.7662268330 1 ^3Ag -197.8456128913 2 ^3Ag -197.6011064310 3 ^3Ag -197.5303756940 1 ^1B3u -198.5455028648 2 ^1B3u -197.6966238362 3 ^1B3u -197.4583310026 1 ^3B3u -198.6127501280 2 ^3B3u -197.7246477376 3 ^3B3u -197.4885769137 1 ^1B2u -198.5455028648 2 ^1B2u -197.6966238362 3 ^1B2u -197.4583310026 1 ^3B2u -198.6127501280 2 ^3B2u -197.7246477376 3 ^3B2u -197.4885769137 1 ^1B1g -198.0921291656 2 ^1B1g -197.4796063261 3 ^1B1g -197.4681069589 1 ^3B1g -198.1270545843 2 ^3B1g -197.5303730418 3 ^3B1g -197.4842454458 1 ^1B1u -198.0996629027 2 ^1B1u -197.6302588464 3 ^1B1u -197.5811438592 1 ^3B1u -198.3076023538 2 ^3B1u -197.8994468018 3 ^3B1u -197.7353423965 1 ^1B2g -198.2523736207 2 ^1B2g -197.6880823860 3 ^1B2g -197.5348238070 1 ^3B2g -198.2995276995 2 ^3B2g -197.7583386165 3 ^3B2g -197.5724656872 1 ^1B3g -198.2523736207 2 ^1B3g -197.6880823860 3 ^1B3g -197.5348238070 1 ^3B3g -198.2995276995 2 ^3B3g -197.7583386165 3 ^3B3g -197.5724656872 1 ^1Au -197.9095638603 2 ^1Au -197.6302613028 3 ^1Au -197.6278945753 1 ^3Au -197.9037463130 2 ^3Au -197.6847020620 3 ^3Au -197.6699769038 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1362.133 252.808 Date and time (Linux) : Wed Oct 9 10:05:39 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 42 seconds Total wall time used in DALTON: 4 minutes 13 seconds Date and time (Linux) : Wed Oct 9 10:05:39 2019 Host name : nazare070.cluster