************************************************************************ *************** 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 10:01:28 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.15000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.071650 0.000000 1.000000 0.000000 IC 14.071650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35914.69 MHz ( 1.197985 cm-1) @ Nuclear repulsion energy : 35.217391304348 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.389348 -1.901557 -0.775682 Huckel EHT eigenvalues for symmetry : 2 -0.830088 Huckel EHT eigenvalues for symmetry : 3 -0.830088 Huckel EHT eigenvalues for symmetry : 5 -26.390474 -1.405894 -0.507444 Huckel EHT eigenvalues for symmetry : 6 -0.629912 Huckel EHT eigenvalues for symmetry : 7 -0.629912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:01:28 2019 Host name : nazare079.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -198.492719416 2.44D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001400 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.661911194 4.53D-01 -1.69D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994903 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.670482192 1.17D-01 -8.57D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998611 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.671215752 3.27D-02 -7.34D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997344 @ MULPOP F _1 0.00; F _2 0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.671273618 4.49D-03 -5.79D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997585 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.671274768 4.49D-04 -1.15D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997561 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.671274782 3.90D-05 -1.40D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997562 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.671274782 3.06D-06 -1.04D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997561 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.671274782 3.68D-07 -6.25D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.671274782227 3.68D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.40832448 -1.90388484 -0.82461637 1.48215810 1.63879180 3.63088863 3.80539537 7.46917123 2 B3u -0.86256531 1.34130042 3.41942846 3 B2u -0.86256531 1.34130042 3.41942846 4 B1g 3.80539537 5 B1u -26.40789776 -1.43687396 0.29928791 1.30708075 2.25689783 3.97772667 5.42579724 8.20958653 6 B2g -0.61468378 1.49250199 4.50462361 7 B3g -0.61468378 1.49250199 4.50462361 8 Au 3.97772667 E(LUMO) : 0.29928791 au (symmetry 5) - E(HOMO) : -0.61468378 au (symmetry 6) ------------------------------------------ gap : 0.91397169 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.022 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.671274782227 @ Nuclear repulsion: 35.217391304348 @ Electronic energy: -233.888666086575 @ Final gradient norm: 0.000000368117 Date and time (Linux) : Wed Oct 9 10:01:28 2019 Host name : nazare079.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 -0.0025 -0.0011 -0.2728 -0.2659 0.1064 -0.0000 2 F :s 0.0028 0.6448 0.2076 -1.2239 -1.1057 0.5918 -0.0000 3 F :s -0.0007 -0.0601 0.1074 1.6383 1.2435 -0.4161 0.0000 4 F :pz -0.0015 -0.1706 0.6663 -0.6224 0.7011 -0.3836 0.0000 5 F :pz 0.0011 0.0377 -0.0396 0.8107 -0.8763 0.3507 -0.0000 6 F :dxx -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 0.3513 7 F :dyy -0.0004 -0.0027 0.0035 -0.0742 -0.0346 0.1607 -0.3513 8 F :dzz -0.0007 0.0156 -0.0253 -0.0618 -0.1667 -0.3846 0.0000 Orbital 8 1 F :s 0.3676 2 F :s 2.7773 3 F :s -0.8565 4 F :pz 0.0349 5 F :pz -0.0563 6 F :dxx -0.5961 7 F :dyy -0.5961 8 F :dzz -0.4924 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6749 -0.9595 0.0157 2 F :px -0.0228 1.0692 0.0552 3 F :dxz -0.0201 0.0048 0.6767 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6749 -0.9595 0.0157 2 F :py -0.0228 1.0692 0.0552 3 F :dyz -0.0201 0.0048 0.6767 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7025 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7075 0.0018 0.0028 0.0225 0.5557 0.0000 -0.2222 2 F :s 0.0026 0.7253 -0.3056 0.2298 2.1527 0.0000 -0.6419 3 F :s -0.0019 0.0469 -0.4257 0.4428 -3.9943 -0.0000 1.8662 4 F :pz -0.0012 0.1316 0.7162 0.9058 -0.1397 -0.0000 -0.1177 5 F :pz 0.0016 -0.0347 0.4379 -1.6634 1.3712 0.0000 -0.8753 6 F :dxx -0.0004 0.0008 -0.0015 0.0046 0.0886 0.3559 -0.3063 7 F :dyy -0.0004 0.0008 -0.0015 0.0046 0.0886 -0.3559 -0.3063 8 F :dzz -0.0005 -0.0049 0.0109 0.0339 0.1264 0.0000 0.4597 Orbital 8 1 F :s 0.3080 2 F :s 2.6286 3 F :s 0.0315 4 F :pz 0.0777 5 F :pz -0.4631 6 F :dxx -0.6052 7 F :dyy -0.6052 8 F :dzz -0.6334 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7560 -0.9101 0.0761 2 F :px 0.0253 1.3921 -0.2309 3 F :dxz 0.0007 0.0251 0.7547 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7560 -0.9101 0.0761 2 F :py 0.0253 1.3921 -0.2309 3 F :dyz 0.0007 0.0251 0.7547 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7118 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 10:01:28 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4083 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4079 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 : -199.0484527541118212 Iter. 1: Coupled cluster CC2 energy : -199.0484539182961328 Iter. 2: Coupled cluster CC2 energy : -199.0509591605262187 Iter. 3: Coupled cluster CC2 energy : -199.0511940160997142 Iter. 4: Coupled cluster CC2 energy : -199.0511887932698301 Iter. 5: Coupled cluster CC2 energy : -199.0511881674006247 Iter. 6: Coupled cluster CC2 energy : -199.0511889220514945 Iter. 7: Coupled cluster CC2 energy : -199.0511889155524159 CC2 energy converged to within 0.10D-07 is -199.051188915552 Final 2-norm of the CC vector function: 3.57576234D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6712747822 Total MP2 energy: -199.0484527541 Total CC2 energy: -199.0511889156 +--------------------------------------------+ ! 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.415 Start vector guessed from diagonal ... selected element no.619 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1351842122 30.8899337475 2 1.5487145052 42.1426654326 3 1.6028378302 43.6154360238 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -197.916004703342594 @@ 1 2 -197.502474410350601 @@ 1 3 -197.448351085355370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.8899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7931 % Double Excitation Contribution : 5.2069 % ||T1||/||T2|| : 4.2668 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 | | 0.965441 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.078563 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.124442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194724 Printed all double excitations greater than 0.045637 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9227 % Double Excitation Contribution : 2.0773 % ||T1||/||T2|| : 6.8658 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 | | -0.218445 | | 3 3 | 1 1 | 13 | | 0.218445 | | 6 6 | 1 1 | 21 | | -0.664733 | | 7 7 | 1 1 | 23 | | 0.664733 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.037770 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.037770 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.047521 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | 0.047521 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.032270 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.032270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.197912 Printed all double excitations greater than 0.028826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3098 % Double Excitation Contribution : 6.6902 % ||T1||/||T2|| : 3.7346 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 | | 0.430923 | | 3 3 | 1 1 | 13 | | 0.430923 | | 6 6 | 1 1 | 21 | | -0.528525 | | 7 7 | 1 1 | 23 | | -0.528525 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 831 | -0.082715 | | 7 5 3 1 | 1 1 1 2 | 15 7 | 858 | -0.082715 | | 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | 0.101642 | | 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | 0.101642 | | 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.080886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.193194 Printed all double excitations greater than 0.051731 -------------------------- 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. 23 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0349511859 28.1624543585 2 1.4001882864 38.1010614287 3 1.4802905063 40.2807537080 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.016237729638220 @@ 1 2 -197.651000629108438 @@ 1 3 -197.570898409300611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0794 % Double Excitation Contribution (+/-): 0.2134 % / 0.7073 % ||T1||/||T2|| : 10.3741 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 | | 0.982094 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.034996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.1011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7897 % Double Excitation Contribution (+/-): 0.0774 % / 0.1329 % ||T1||/||T2|| : 21.7825 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 | | 0.420518 | | 3 3 | 1 1 | 13 | | 0.420518 | | 6 6 | 1 1 | 21 | | 0.545912 | | 7 7 | 1 1 | 23 | | 0.545912 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.009580 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.010618 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.009580 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.010618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.199790 Printed all double excitations greater than 0.009172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6821 % Double Excitation Contribution (+/-): 0.0933 % / 0.2246 % ||T1||/||T2|| : 17.7075 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 | | 0.380909 | | 3 3 | 1 1 | 13 | | -0.380909 | | 6 6 | 1 1 | 21 | | 0.594300 | | 7 7 | 1 1 | 23 | | -0.594300 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.011303 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.013575 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014274 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.013575 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011277 ******************************************************************************* -------------------------- 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 0.3178649342 8.6495448506 2 1.3375893729 36.3976583412 3 1.6799529751 45.7138458596 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.733323981383023 @@ 2 2 -197.713599542649177 @@ 2 3 -197.371235940470115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2469 % Double Excitation Contribution : 2.7531 % ||T1||/||T2|| : 5.9433 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 | | 0.979336 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.039825 | | 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.041451 | | 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.040285 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.094595 | | 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | 0.036725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7963 % Double Excitation Contribution : 4.2037 % ||T1||/||T2|| : 4.7738 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 | | 0.967522 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047699 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042664 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.078943 | | 1 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.041925 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.080440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6698 % Double Excitation Contribution : 2.3302 % ||T1||/||T2|| : 6.4741 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 | | 0.986397 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 4 1 1 | 15 4 | 737 | 0.031157 | | 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.075282 | | 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.063364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030530 ******************************************************************************* -------------------------- 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 0.2574391698 7.0052761613 2 1.3092584810 35.6267355576 3 1.6547369224 45.0276821627 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.793749745710755 @@ 2 2 -197.741930434517201 @@ 2 3 -197.396451993121076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1809 % Double Excitation Contribution (+/-): 0.2126 % / 0.6065 % ||T1||/||T2|| : 11.0038 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 | | 0.987819 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.019693 | | 7 4 6 2 | 1 1 1 1 | 8 5 | (+) 508 | 0.018545 | | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.025692 | | 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.019750 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.041274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6448 % Double Excitation Contribution (+/-): 0.4377 % / 0.9175 % ||T1||/||T2|| : 8.5318 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 | | 0.969984 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.039569 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.037132 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.036649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2099 % Double Excitation Contribution (+/-): 0.2314 % / 0.5587 % ||T1||/||T2|| : 11.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.199890 | | 2 1 | 1 2 | 3 | | 0.965859 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.022112 | | 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.019101 | | 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | 0.030694 | | 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.027171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017777 ******************************************************************************* -------------------------- 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 0.3178649342 8.6495448506 2 1.3375893729 36.3976583412 3 1.6799529751 45.7138458596 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.733323981383023 @@ 3 2 -197.713599542649177 @@ 3 3 -197.371235940470115 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2469 % Double Excitation Contribution : 2.7531 % ||T1||/||T2|| : 5.9433 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 | | 0.979336 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.039825 | | 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.040285 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.094595 | | 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | 0.036725 | | 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.041451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7963 % Double Excitation Contribution : 4.2037 % ||T1||/||T2|| : 4.7738 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 | | 0.967522 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042664 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047699 | | 7 5 1 1 | 1 4 2 2 | 3 10 | 839 | -0.041925 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.078943 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.080440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6698 % Double Excitation Contribution : 2.3302 % ||T1||/||T2|| : 6.4741 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 | | 0.986397 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.075282 | | 1 5 7 1 | 3 4 1 1 | 17 4 | 739 | 0.031157 | | 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.063364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197656 Printed all double excitations greater than 0.030530 ******************************************************************************* -------------------------- 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 0.2574391698 7.0052761613 2 1.3092584810 35.6267355576 3 1.6547369224 45.0276821627 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.793749745710755 @@ 3 2 -197.741930434517201 @@ 3 3 -197.396451993121076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1809 % Double Excitation Contribution (+/-): 0.2126 % / 0.6065 % ||T1||/||T2|| : 11.0038 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 | | 0.987819 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.019693 | | 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 545 | 0.018545 | | 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019750 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.041274 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.025692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6448 % Double Excitation Contribution (+/-): 0.4377 % / 0.9175 % ||T1||/||T2|| : 8.5318 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 | | 0.969984 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.039569 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.037132 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.036649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 45.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2099 % Double Excitation Contribution (+/-): 0.2314 % / 0.5587 % ||T1||/||T2|| : 11.2059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.199890 | | 3 1 | 1 2 | 3 | | 0.965859 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.022112 | | 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.019101 | | 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | 0.030694 | | 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.027171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017777 ******************************************************************************* -------------------------- 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.271 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.5359755518 41.7960208782 2 1.5487146692 42.1426698953 3 1.6250036637 44.2185990353 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.515213363714935 @@ 4 2 -197.502474246349749 @@ 4 3 -197.426185251860744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 41.7960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5370 % Double Excitation Contribution : 1.4630 % ||T1||/||T2|| : 8.2070 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 | | -0.283664 | | 3 2 | 1 1 | 3 | | 0.283664 | | 6 7 | 1 1 | 10 | | -0.642029 | | 7 6 | 1 1 | 8 | | 0.642029 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.040570 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.040570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 42.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5015 % Double Excitation Contribution : 2.4985 % ||T1||/||T2|| : 6.2469 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 | | 0.217965 | | 3 2 | 1 1 | 3 | | 0.217965 | | 6 7 | 1 1 | 10 | | 0.663305 | | 7 6 | 1 1 | 8 | | 0.663305 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.075378 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.047419 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.047419 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.032208 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.032208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197486 Printed all double excitations greater than 0.031613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 44.2186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0745 % Double Excitation Contribution : 5.9255 % ||T1||/||T2|| : 3.9845 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 | | -0.659850 | | 3 2 | 1 1 | 3 | | -0.659850 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.066151 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.066151 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.100278 | | 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.049119 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.100278 | | 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.049119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.193984 Printed all double excitations greater than 0.048685 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4802921821 40.2807993095 2 1.5359545977 41.7954506867 3 1.6147214326 43.9388052946 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.570896733473973 @@ 4 2 -197.515234317866430 @@ 4 3 -197.436467482948700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 40.2808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6821 % Double Excitation Contribution (+/-): 0.0933 % / 0.2246 % ||T1||/||T2|| : 17.7084 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 | | 0.380905 | | 3 2 | 1 1 | 3 | | 0.380905 | | 6 7 | 1 1 | 10 | | 0.594303 | | 7 6 | 1 1 | 8 | | 0.594303 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.013572 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014271 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.013572 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9987 Printed all single excitations greater than 0.199682 Printed all double excitations greater than 0.011276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 41.7955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3059 % Double Excitation Contribution (+/-): 0.1889 % / 0.5052 % ||T1||/||T2|| : 11.9613 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 | | 0.282893 | | 3 2 | 1 1 | 3 | | -0.282893 | | 6 7 | 1 1 | 10 | | 0.645351 | | 7 6 | 1 1 | 8 | | -0.645351 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.035045 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.019438 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.020469 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.019438 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.020469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1192 % Double Excitation Contribution (+/-): 1.1598 % / 1.7210 % ||T1||/||T2|| : 5.8062 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 | | -0.593734 | | 3 2 | 1 1 | 3 | | -0.593734 | | 6 7 | 1 1 | 10 | | 0.364683 | | 7 6 | 1 1 | 8 | | 0.364683 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.050198 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.050198 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.037082 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.039178 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.037082 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.039178 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.053803 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.053803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033946 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7565279429 20.5861725195 2 1.3871276487 37.7456633963 3 1.4579813435 39.6736905090 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.294660972662911 @@ 5 2 -197.664061266881106 @@ 5 3 -197.593207572049039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3440 % Double Excitation Contribution : 2.6560 % ||T1||/||T2|| : 6.0540 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 | | 0.956918 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.097854 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.039099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.197326 Printed all double excitations greater than 0.032595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1557 % Double Excitation Contribution : 2.8443 % ||T1||/||T2|| : 5.8445 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 | | -0.694426 | | 3 7 | 1 1 | 24 | | 0.694426 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.061047 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.061047 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.044644 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.044644 | | 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045129 | | 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4000 % Double Excitation Contribution : 5.6000 % ||T1||/||T2|| : 4.1057 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 | | 0.520717 | | 3 7 | 1 1 | 24 | | 0.520717 | | 5 1 | 1 1 | 1 | | -0.552848 | | 5 1 | 2 2 | 8 | | 0.283128 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.061932 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.061932 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | -0.103192 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.070269 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.070269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194319 Printed all double excitations greater than 0.047329 ******************************************************************************* -------------------------- 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. 24 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4943364474 13.4515789996 2 1.2700684698 34.5603211057 3 1.3389034431 36.4334160091 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.556852468138146 @@ 5 2 -197.781120445715061 @@ 5 3 -197.712285472495836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5707 % Double Excitation Contribution (+/-): 0.1184 % / 0.3109 % ||T1||/||T2|| : 15.2302 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 | | 0.987151 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.014271 | | 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.013614 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.013104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3477 % Double Excitation Contribution (+/-): 0.2499 % / 0.4024 % ||T1||/||T2|| : 12.3415 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 | | 0.654597 | | 3 7 | 1 1 | 24 | | 0.654597 | | 5 1 | 1 1 | 1 | | 0.204782 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.025181 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.025181 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.020720 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.020720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.016153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0861 % Double Excitation Contribution (+/-): 0.3471 % / 0.5668 % ||T1||/||T2|| : 10.4125 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 | | 0.693920 | | 3 7 | 1 1 | 24 | | -0.693920 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.027795 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.027795 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.026299 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.026299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 ******************************************************************************* -------------------------- 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.146 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5438804736 14.7997405308 2 1.5102674404 41.0964675811 3 1.5890537115 43.2403510728 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.507308441975368 @@ 6 2 -197.540921475132251 @@ 6 3 -197.462135204090828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0515 % Double Excitation Contribution : 3.9485 % ||T1||/||T2|| : 4.9321 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 | | 0.973670 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051202 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.128370 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.044156 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056712 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039742 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 : 97.7434 % Double Excitation Contribution : 2.2566 % ||T1||/||T2|| : 6.5814 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 | | 0.834553 | | 5 2 | 2 1 | 6 | | -0.503498 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.042860 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.043449 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.032408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3621 % Double Excitation Contribution : 7.6379 % ||T1||/||T2|| : 3.4774 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 | | -0.498115 | | 1 6 | 2 1 | 15 | | -0.214656 | | 5 2 | 2 1 | 6 | | -0.789797 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.147703 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.121280 | | 6 5 2 6 | 1 5 1 1 | 13 17 | 413 | 0.060220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192210 Printed all double excitations greater than 0.055274 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962089191 13.5025315448 2 1.4552705583 39.5999262903 3 1.5808675939 43.0175954825 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.554979996499355 @@ 6 2 -197.595918357290486 @@ 6 3 -197.470321321658304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9978 % Double Excitation Contribution (+/-): 0.2232 % / 0.7790 % ||T1||/||T2|| : 9.9391 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 | | 0.987101 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.052762 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020958 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027974 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.023845 | | 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3723 % Double Excitation Contribution (+/-): 0.1761 % / 0.4516 % ||T1||/||T2|| : 12.5825 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 | | 0.841422 | | 5 2 | 2 1 | 6 | | -0.512983 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.017727 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.016936 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.022646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5161 % Double Excitation Contribution (+/-): 0.8869 % / 1.5970 % ||T1||/||T2|| : 6.2657 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 | | -0.449715 | | 1 6 | 2 1 | 15 | | -0.499598 | | 5 2 | 2 1 | 6 | | -0.715830 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.040635 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.060355 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | -0.059218 | | 1 1 5 2 | 3 1 1 1 | 19 5 | (-) 119 | -0.053826 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | 0.038450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031521 ******************************************************************************* -------------------------- 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.147 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5438804736 14.7997405308 2 1.5102674404 41.0964675811 3 1.5890537115 43.2403510728 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.507308441975368 @@ 7 2 -197.540921475132251 @@ 7 3 -197.462135204090828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0515 % Double Excitation Contribution : 3.9485 % ||T1||/||T2|| : 4.9321 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 | | 0.973670 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051202 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.128370 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.044156 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056712 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039742 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 : 97.7434 % Double Excitation Contribution : 2.2566 % ||T1||/||T2|| : 6.5814 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 | | 0.834553 | | 5 3 | 2 1 | 7 | | -0.503498 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.032408 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.042860 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.043449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197731 Printed all double excitations greater than 0.030044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3621 % Double Excitation Contribution : 7.6379 % ||T1||/||T2|| : 3.4774 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 | | -0.498115 | | 1 7 | 2 1 | 16 | | -0.214656 | | 5 3 | 2 1 | 7 | | -0.789797 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.121280 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.147703 | | 5 5 1 7 | 2 6 1 1 | 2 19 | 452 | 0.060220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192210 Printed all double excitations greater than 0.055274 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4962089191 13.5025315448 2 1.4552705583 39.5999262903 3 1.5808675939 43.0175954825 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.554979996499355 @@ 7 2 -197.595918357290486 @@ 7 3 -197.470321321658304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9978 % Double Excitation Contribution (+/-): 0.2232 % / 0.7790 % ||T1||/||T2|| : 9.9391 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 | | 0.987101 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.052762 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020958 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027974 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022047 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.023845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198995 Printed all double excitations greater than 0.020022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3723 % Double Excitation Contribution (+/-): 0.1761 % / 0.4516 % ||T1||/||T2|| : 12.5825 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 | | 0.841422 | | 5 3 | 2 1 | 7 | | -0.512983 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.017727 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.016936 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.022646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 43.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5161 % Double Excitation Contribution (+/-): 0.8869 % / 1.5970 % ||T1||/||T2|| : 6.2657 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 | | -0.449715 | | 1 7 | 2 1 | 16 | | -0.499598 | | 5 3 | 2 1 | 7 | | -0.715830 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.053826 | | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.040635 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.060355 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | -0.059218 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | 0.038450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197500 Printed all double excitations greater than 0.031521 ******************************************************************************* -------------------------- 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.755 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3796031637 37.5409117454 2 1.3871279621 37.7456719258 3 1.7808205260 48.4585915431 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.671585751826115 @@ 8 2 -197.664060953427196 @@ 8 3 -197.270368389509940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3285 % Double Excitation Contribution : 2.6715 % ||T1||/||T2|| : 6.0359 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 | | -0.693845 | | 3 6 | 1 1 | 8 | | 0.693852 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043161 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.059884 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.059884 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197310 Printed all double excitations greater than 0.032689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1557 % Double Excitation Contribution : 2.8443 % ||T1||/||T2|| : 5.8445 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 | | 0.694422 | | 3 6 | 1 1 | 8 | | 0.694431 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.044640 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.061045 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.061045 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.044642 | | 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.033936 | | 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.033935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.4586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7810 % Double Excitation Contribution : 5.2190 % ||T1||/||T2|| : 4.2616 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 | | -0.687442 | | 7 2 | 1 1 | 3 | | 0.687370 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.090096 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.064044 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.064051 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.090085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.194711 Printed all double excitations greater than 0.045690 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3389036066 36.4334204599 2 1.3800628858 37.5534214203 3 1.7579425124 47.8360491248 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.712285308930603 @@ 8 2 -197.671126029720284 @@ 8 3 -197.293246403119781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0861 % Double Excitation Contribution (+/-): 0.3471 % / 0.5668 % ||T1||/||T2|| : 10.4125 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 | | 0.693920 | | 3 6 | 1 1 | 8 | | 0.693921 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.027794 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.027794 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026297 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8816 % Double Excitation Contribution (+/-): 0.4240 % / 0.6944 % ||T1||/||T2|| : 9.4027 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 | | 0.699397 | | 3 6 | 1 1 | 8 | | -0.699393 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.021774 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.030200 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.030201 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.021775 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.028600 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.8360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6903 % Double Excitation Contribution (+/-): 0.8910 % / 1.4187 % ||T1||/||T2|| : 6.5035 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 | | -0.693708 | | 7 2 | 1 1 | 3 | | -0.693699 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.043257 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.046896 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.034595 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.034596 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.043255 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.046893 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033189 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197677 Printed all double excitations greater than 0.030395 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 : -199.0511889155524159 Iter. 1: Coupled cluster CCSD energy : -199.0501252792924447 Iter. 2: Coupled cluster CCSD energy : -199.0558987597794101 Iter. 3: Coupled cluster CCSD energy : -199.0562418434385279 Iter. 4: Coupled cluster CCSD energy : -199.0563260891784694 Iter. 5: Coupled cluster CCSD energy : -199.0563208681501237 Iter. 6: Coupled cluster CCSD energy : -199.0563068626454708 Iter. 7: Coupled cluster CCSD energy : -199.0563069242273002 Iter. 8: Coupled cluster CCSD energy : -199.0563066559116407 Iter. 9: Coupled cluster CCSD energy : -199.0563066648252288 CCSD energy converged to within 0.10D-07 is -199.056306664825 Final 2-norm of the CC vector function: 1.69785205D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0511889156 Total CCSD energy: -199.0563066648 +--------------------------------------------+ ! 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 0.7646397363 20.8069056469 2 0.7750123598 21.0891590892 3 1.0931297299 29.7455730722 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.291666928515724 @@ 1 2 -198.281294305052938 @@ 1 3 -197.963176934903316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2139 % Double Excitation Contribution : 99.7861 % ||T1||/||T2|| : 0.0463 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 | | 0.029978 | | 6 6 | 2 1 | 22 | | 0.010048 | | 7 7 | 1 1 | 23 | | -0.029978 | | 7 7 | 2 1 | 24 | | -0.010048 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644107 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.644107 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.249377 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.249377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.009250 Printed all double excitations greater than 0.199786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3099 % Double Excitation Contribution : 97.6901 % ||T1||/||T2|| : 0.1538 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 | | -0.143449 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.630988 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.630988 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.258142 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.258142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.030397 Printed all double excitations greater than 0.197677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2937 % Double Excitation Contribution : 13.7063 % ||T1||/||T2|| : 2.5092 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 | | 0.921080 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.084104 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.269261 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.112429 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.112429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.185789 Printed all double excitations greater than 0.074044 -------------------------- 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 1.0249866338 27.8913051025 2 1.3926600565 37.8962078720 3 1.4739192474 40.1073829343 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.031320031021920 @@ 1 2 -197.663646608300382 @@ 1 3 -197.582387417466293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7795 % Double Excitation Contribution (+/-): 0.1730 % / 1.0476 % ||T1||/||T2|| : 8.9962 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 | | 0.980405 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.045336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6699 % Double Excitation Contribution (+/-): 0.0841 % / 0.2460 % ||T1||/||T2|| : 17.3760 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 | | 0.432245 | | 3 3 | 1 1 | 13 | | 0.432245 | | 6 6 | 1 1 | 21 | | 0.536647 | | 7 7 | 1 1 | 23 | | 0.536647 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.011898 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.011898 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.011781 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.011781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.199670 Printed all double excitations greater than 0.011491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5895 % Double Excitation Contribution (+/-): 0.0671 % / 0.3434 % ||T1||/||T2|| : 15.5767 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 | | 0.406360 | | 3 3 | 1 1 | 13 | | -0.406360 | | 6 6 | 1 1 | 21 | | 0.576796 | | 7 7 | 1 1 | 23 | | -0.576796 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013680 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.013740 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.013740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012813 ******************************************************************************* -------------------------- 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 0.3153626496 8.5814542225 2 1.3080980522 35.5951586821 3 1.3442085793 36.5777761087 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.740944015271452 @@ 2 2 -197.748208612646096 @@ 2 3 -197.712098085561024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1401 % Double Excitation Contribution : 3.8599 % ||T1||/||T2|| : 4.9907 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 | | 0.973570 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.051556 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.132122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6069 % Double Excitation Contribution : 63.3931 % ||T1||/||T2|| : 0.7599 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 | | 0.593394 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.307152 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.707870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.121007 Printed all double excitations greater than 0.159240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3143 % Double Excitation Contribution : 29.6857 % ||T1||/||T2|| : 1.5390 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 | | 0.818881 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.132866 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.468205 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.112301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.167707 Printed all double excitations greater than 0.108969 ******************************************************************************* -------------------------- 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 0.2545487048 6.9266226059 2 1.2738367393 34.6628609331 3 1.3090224974 35.6203141157 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.801757960046501 @@ 2 2 -197.782469925554636 @@ 2 3 -197.747284167445230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0198 % Double Excitation Contribution (+/-): 0.1586 % / 0.8216 % ||T1||/||T2|| : 10.0509 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 | | 0.986601 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029863 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.052854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1480 % Double Excitation Contribution (+/-): 0.7910 % / 44.0610 % ||T1||/||T2|| : 1.1089 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 | | 0.717362 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.234284 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.602027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.148523 Printed all double excitations greater than 0.133943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1743 % Double Excitation Contribution (+/-): 0.4555 % / 4.3702 % ||T1||/||T2|| : 4.4410 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 | | 0.944810 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.168888 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.044674 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.053154 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.044155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043935 ******************************************************************************* -------------------------- 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 0.3153626496 8.5814542225 2 1.3080980522 35.5951586821 3 1.3442085793 36.5777761087 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.740944015271452 @@ 3 2 -197.748208612646096 @@ 3 3 -197.712098085561024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1401 % Double Excitation Contribution : 3.8599 % ||T1||/||T2|| : 4.9907 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 | | 0.973570 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.051556 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.132122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6069 % Double Excitation Contribution : 63.3931 % ||T1||/||T2|| : 0.7599 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 | | 0.593394 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.307152 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.707870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.121007 Printed all double excitations greater than 0.159240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3143 % Double Excitation Contribution : 29.6857 % ||T1||/||T2|| : 1.5390 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 | | 0.818881 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.132866 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.112301 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.468205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.167707 Printed all double excitations greater than 0.108969 ******************************************************************************* -------------------------- 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 0.2545487048 6.9266226059 2 1.2738367393 34.6628609331 3 1.3090224974 35.6203141157 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.801757960046501 @@ 3 2 -197.782469925554636 @@ 3 3 -197.747284167445230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0198 % Double Excitation Contribution (+/-): 0.1586 % / 0.8216 % ||T1||/||T2|| : 10.0509 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 | | 0.986601 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.052854 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1480 % Double Excitation Contribution (+/-): 0.7910 % / 44.0610 % ||T1||/||T2|| : 1.1089 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 | | 0.717362 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.234284 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.602027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.148523 Printed all double excitations greater than 0.133943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1743 % Double Excitation Contribution (+/-): 0.4555 % / 4.3702 % ||T1||/||T2|| : 4.4410 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 | | 0.944810 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.044674 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.053154 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.168888 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.044155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043935 ******************************************************************************* -------------------------- 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 0.7646396279 20.8069026959 2 1.4076832151 38.3050088111 3 1.5320451510 41.6890692311 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.291667036963986 @@ 4 2 -197.648623449757764 @@ 4 3 -197.524261513818033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1093 % Double Excitation Contribution : 99.8907 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.021435 | | 6 7 | 2 1 | 11 | | -0.007184 | | 7 6 | 1 1 | 8 | | -0.021435 | | 7 6 | 2 1 | 9 | | -0.007184 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.921109 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.356624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.006613 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6925 % Double Excitation Contribution : 97.3075 % ||T1||/||T2|| : 0.1663 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 | | 0.090520 | | 3 2 | 1 1 | 3 | | 0.090520 | | 6 7 | 1 1 | 10 | | 0.071836 | | 7 6 | 1 1 | 8 | | 0.071836 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.336426 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.901681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.032818 Printed all double excitations greater than 0.197289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution : 1.5352 % ||T1||/||T2|| : 8.0087 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 | | -0.339048 | | 3 2 | 1 1 | 3 | | 0.339048 | | 6 7 | 1 1 | 10 | | -0.614291 | | 7 6 | 1 1 | 8 | | 0.614291 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.034971 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.034971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024780 ******************************************************************************* -------------------------- 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 0.7421780880 20.1956931061 2 1.3352992485 36.3353408871 3 1.4739196788 40.1073946755 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.314128576777819 @@ 4 2 -197.721007416293020 @@ 4 3 -197.582386985987370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4353 % Double Excitation Contribution (+/-): 0.0752 % / 99.4895 % ||T1||/||T2|| : 0.0661 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 | | -0.043450 | | 6 7 | 2 1 | 11 | | -0.014712 | | 7 6 | 1 1 | 8 | | 0.043450 | | 7 6 | 2 1 | 9 | | 0.014712 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.936824 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.304940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.013195 Printed all double excitations greater than 0.199564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.3353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8251 % Double Excitation Contribution (+/-): 0.0928 % / 94.0821 % ||T1||/||T2|| : 0.2487 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 | | -0.139709 | | 3 2 | 1 1 | 3 | | 0.139709 | | 6 7 | 1 1 | 10 | | -0.095960 | | 7 6 | 1 1 | 8 | | 0.095960 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.281752 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.904226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.048270 Printed all double excitations greater than 0.194088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5896 % Double Excitation Contribution (+/-): 0.0671 % / 0.3433 % ||T1||/||T2|| : 15.5776 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 | | 0.406367 | | 3 2 | 1 1 | 3 | | 0.406367 | | 6 7 | 1 1 | 10 | | 0.576792 | | 7 6 | 1 1 | 8 | | 0.576792 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.013737 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.013737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012813 ******************************************************************************* -------------------------- 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 0.7533306471 20.4991696767 2 1.2964396620 35.2779177473 3 1.2972208892 35.2991760215 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.302976017676968 @@ 5 2 -197.759867002840082 @@ 5 3 -197.759085775615659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1087 % Double Excitation Contribution : 3.8913 % ||T1||/||T2|| : 4.9698 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 | | 0.949401 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.131935 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.041214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196070 Printed all double excitations greater than 0.039453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3733 % Double Excitation Contribution : 94.6267 % ||T1||/||T2|| : 0.2383 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 | | 0.158320 | | 3 7 | 1 1 | 24 | | -0.158320 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.669157 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.669157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.046361 Printed all double excitations greater than 0.194553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6903 % Double Excitation Contribution : 79.3097 % ||T1||/||T2|| : 0.5108 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 | | -0.139744 | | 3 7 | 1 1 | 24 | | -0.139744 | | 5 1 | 1 1 | 1 | | 0.403329 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.599717 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.599717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.090973 Printed all double excitations greater than 0.178112 ******************************************************************************* -------------------------- 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 0.4871493664 13.2560085773 2 0.8677325682 23.6122043042 3 0.8709455836 23.6996349016 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.569157298406509 @@ 5 2 -198.188574096647159 @@ 5 3 -198.185361081213387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4891 % Double Excitation Contribution (+/-): 0.1059 % / 0.4049 % ||T1||/||T2|| : 13.9553 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 | | 0.986275 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.016786 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5953 % Double Excitation Contribution (+/-): 0.0758 % / 99.3289 % ||T1||/||T2|| : 0.0774 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 | | -0.046424 | | 3 7 | 1 1 | 24 | | 0.046424 | | 6 2 | 1 1 | 13 | | 0.023653 | | 7 3 | 1 1 | 15 | | -0.023653 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.697888 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.697888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.015431 Printed all double excitations greater than 0.199404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0249 % Double Excitation Contribution (+/-): 0.0739 % / 98.9012 % ||T1||/||T2|| : 0.1018 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 | | -0.051213 | | 3 7 | 1 1 | 24 | | -0.051213 | | 5 1 | 1 1 | 1 | | -0.048243 | | 5 1 | 1 2 | 7 | | -0.034726 | | 6 2 | 1 1 | 13 | | 0.021029 | | 7 3 | 1 1 | 15 | | 0.021029 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696222 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.020248 Printed all double excitations greater than 0.198972 ******************************************************************************* -------------------------- 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 0.5279692129 14.3667731024 2 1.1384490513 30.9787745387 3 1.5010963598 40.8469097838 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.528337451958066 @@ 6 2 -197.917857613512524 @@ 6 3 -197.555210304984513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7253 % Double Excitation Contribution : 8.2747 % ||T1||/||T2|| : 3.3294 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 | | 0.951226 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.076114 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.232281 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.060398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191547 Printed all double excitations greater than 0.057532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6905 % Double Excitation Contribution : 93.3095 % ||T1||/||T2|| : 0.2678 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 | | 0.069605 | | 5 2 | 1 1 | 5 | | 0.233974 | | 5 2 | 2 1 | 6 | | 0.060745 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.928744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.051732 Printed all double excitations greater than 0.193194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8867 % Double Excitation Contribution : 5.1133 % ||T1||/||T2|| : 4.3077 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 | | 0.829185 | | 5 2 | 2 1 | 6 | | -0.470854 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.051608 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.085058 | | 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | 0.052415 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.093709 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053776 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.056218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045225 ******************************************************************************* -------------------------- 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 0.4892605560 13.3134569682 2 1.0685696454 29.0772591755 3 1.4448579114 39.3165837571 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.567046108819682 @@ 6 2 -197.987737019445689 @@ 6 3 -197.611448753381552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4778 % Double Excitation Contribution (+/-): 0.1447 % / 1.3775 % ||T1||/||T2|| : 8.0432 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 | | 0.984151 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.088415 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.029740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7696 % Double Excitation Contribution (+/-): 1.4372 % / 84.7932 % ||T1||/||T2|| : 0.3996 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 | | 0.149440 | | 5 2 | 1 1 | 5 | | 0.311094 | | 5 2 | 2 1 | 6 | | 0.080943 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.888383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.074215 Printed all double excitations greater than 0.185721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9034 % Double Excitation Contribution (+/-): 0.1514 % / 0.9452 % ||T1||/||T2|| : 9.4969 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 | | 0.829182 | | 5 2 | 2 1 | 6 | | -0.526100 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.029952 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.042838 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021143 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.026408 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.024662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 ******************************************************************************* -------------------------- 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 0.5279692129 14.3667731024 2 1.1384490513 30.9787745387 3 1.5010963598 40.8469097838 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.528337451958066 @@ 7 2 -197.917857613512524 @@ 7 3 -197.555210304984513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7253 % Double Excitation Contribution : 8.2747 % ||T1||/||T2|| : 3.3294 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 | | 0.951226 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.076114 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.232281 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.060398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191547 Printed all double excitations greater than 0.057532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6905 % Double Excitation Contribution : 93.3095 % ||T1||/||T2|| : 0.2678 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 | | 0.069605 | | 5 3 | 1 1 | 6 | | 0.233974 | | 5 3 | 2 1 | 7 | | 0.060745 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.928744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.051732 Printed all double excitations greater than 0.193194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.8469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8867 % Double Excitation Contribution : 5.1133 % ||T1||/||T2|| : 4.3077 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 | | 0.829185 | | 5 3 | 2 1 | 7 | | -0.470854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.051608 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.085058 | | 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | 0.052415 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.093709 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053776 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.056218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194820 Printed all double excitations greater than 0.045225 ******************************************************************************* -------------------------- 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 0.4892605560 13.3134569682 2 1.0685696454 29.0772591755 3 1.4448579114 39.3165837571 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.567046108819682 @@ 7 2 -197.987737019445689 @@ 7 3 -197.611448753381552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4778 % Double Excitation Contribution (+/-): 0.1447 % / 1.3775 % ||T1||/||T2|| : 8.0432 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 | | 0.984151 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.088415 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.029740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.0773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7696 % Double Excitation Contribution (+/-): 1.4372 % / 84.7932 % ||T1||/||T2|| : 0.3996 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 | | 0.149440 | | 5 3 | 1 1 | 6 | | 0.311094 | | 5 3 | 2 1 | 7 | | 0.080943 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.888383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.074215 Printed all double excitations greater than 0.185721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9034 % Double Excitation Contribution (+/-): 0.1514 % / 0.9452 % ||T1||/||T2|| : 9.4969 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 | | 0.829182 | | 5 3 | 2 1 | 7 | | -0.526100 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.029952 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.042838 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021143 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.026408 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.024662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020944 ******************************************************************************* -------------------------- 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 0.8633689747 23.4934648863 2 1.2964396621 35.2779177500 3 1.3830981930 37.6360163286 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.192937690094880 @@ 8 2 -197.759867002742055 @@ 8 3 -197.673208471871902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1439 % Double Excitation Contribution : 99.8561 % ||T1||/||T2|| : 0.0380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.022554 | | 3 6 | 1 1 | 8 | | 0.022554 | | 6 3 | 1 1 | 5 | | 0.012163 | | 7 2 | 1 1 | 3 | | -0.012163 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699730 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.007587 Printed all double excitations greater than 0.199856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.2779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3733 % Double Excitation Contribution : 94.6267 % ||T1||/||T2|| : 0.2383 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 | | -0.158320 | | 3 6 | 1 1 | 8 | | -0.158320 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.669157 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.669157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.046361 Printed all double excitations greater than 0.194553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2721 % Double Excitation Contribution : 2.7279 % ||T1||/||T2|| : 5.9714 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 | | -0.690846 | | 3 6 | 1 1 | 8 | | 0.690846 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.039450 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.059462 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.059462 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.039450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197253 Printed all double excitations greater than 0.033033 ******************************************************************************* -------------------------- 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 0.8677325181 23.6122029428 2 1.2087483336 32.8917153178 3 1.3403809269 36.4736203906 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.188574146676530 @@ 8 2 -197.847558331261610 @@ 8 3 -197.715925737889449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5952 % Double Excitation Contribution (+/-): 0.0758 % / 99.3290 % ||T1||/||T2|| : 0.0774 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 | | -0.046423 | | 3 6 | 1 1 | 8 | | -0.046423 | | 6 3 | 1 1 | 5 | | 0.023654 | | 7 2 | 1 1 | 3 | | 0.023654 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.697888 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.015430 Printed all double excitations greater than 0.199404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1173 % Double Excitation Contribution (+/-): 0.1052 % / 92.7775 % ||T1||/||T2|| : 0.2768 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 | | -0.176737 | | 3 6 | 1 1 | 8 | | 0.176737 | | 6 3 | 1 1 | 5 | | -0.063293 | | 7 2 | 1 1 | 3 | | 0.063293 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663270 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.663270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.053356 Printed all double excitations greater than 0.192751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1481 % Double Excitation Contribution (+/-): 0.2414 % / 0.6106 % ||T1||/||T2|| : 10.7880 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 | | 0.690272 | | 3 6 | 1 1 | 8 | | 0.690272 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.028294 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.028294 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.023150 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.023150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018460 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 : -199.0563066648252288 Iter. 1: Coupled cluster CC3 energy : -199.0623185211428563 Iter. 2: Coupled cluster CC3 energy : -199.0620959800320122 Iter. 3: Coupled cluster CC3 energy : -199.0623695484801772 Iter. 4: Coupled cluster CC3 energy : -199.0623846240006003 Iter. 5: Coupled cluster CC3 energy : -199.0623746889941401 Iter. 6: Coupled cluster CC3 energy : -199.0623752280082215 Iter. 7: Coupled cluster CC3 energy : -199.0623753440885366 Iter. 8: Coupled cluster CC3 energy : -199.0623753569441874 Iter. 9: Coupled cluster CC3 energy : -199.0623753436692880 Iter. 10: Coupled cluster CC3 energy : -199.0623753310801192 Iter. 11: Coupled cluster CC3 energy : -199.0623753324549909 CC3 energy converged to within 0.10D-07 is -199.062375332455 Final 2-norm of the CC vector function: 5.16893446D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0563066648 Total CC3 energy: -199.0623753325 +--------------------------------------------+ ! 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= 1.093130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6365105114 17.3203320790 2 0.6551937998 17.8287302193 3 1.0635675233 28.9411445102 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.425864821067876 @@ 1 2 -198.407181532618552 @@ 1 3 -197.998807809138953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1536 % Double Excitation Contribution : 99.8464 % ||T1||/||T2|| : 0.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 21 | | 0.025056 | | 6 6 | 2 1 | 22 | | 0.009854 | | 7 7 | 1 1 | 23 | | -0.025056 | | 7 7 | 2 1 | 24 | | -0.009854 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659812 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659812 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.206393 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.206393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.007839 Printed all double excitations greater than 0.199846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4036 % Double Excitation Contribution : 98.5964 % ||T1||/||T2|| : 0.1193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.110640 | | 6 6 | 1 1 | 21 | | 0.025191 | | 7 7 | 1 1 | 23 | | 0.025191 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644818 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644818 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.230377 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.230377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.023695 Printed all double excitations greater than 0.198591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.7502 % Double Excitation Contribution : 23.2498 % ||T1||/||T2|| : 1.8169 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 | | 0.867874 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.352324 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.181041 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.181041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.175214 Printed all double excitations greater than 0.096436 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= 1.063568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637292 17.341595 2 0.655901 17.847964 3 1.063817 28.947929 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= 1.063817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637286 17.341421 2 0.655895 17.847807 3 1.063816 28.947900 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.998559558207432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1541 % Double Excitation Contribution : 99.8459 % ||T1||/||T2|| : 0.0393 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 | | 0.025104 | | 6 6 | 2 1 | 22 | | 0.009851 | | 7 7 | 1 1 | 23 | | -0.025104 | | 7 7 | 2 1 | 24 | | -0.009851 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.659657 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.659657 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.206848 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.206848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.007851 Printed all double excitations greater than 0.199846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4059 % Double Excitation Contribution : 98.5941 % ||T1||/||T2|| : 0.1194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.110725 | | 6 6 | 1 1 | 21 | | 0.025221 | | 7 7 | 1 1 | 23 | | 0.025221 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.644689 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.644689 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.230718 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.230718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.023714 Printed all double excitations greater than 0.198589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8399 % Double Excitation Contribution : 23.1601 % ||T1||/||T2|| : 1.8215 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 | | 0.868388 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.351865 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.180282 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.180282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.175317 Printed all double excitations greater than 0.096250 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= 0.655895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647057 17.607307 2 0.664794 18.089970 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= 0.664794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646859 17.601927 2 0.664615 18.085085 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= 0.664615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646863 17.602032 2 0.664618 18.085180 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.397757165097403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1581 % Double Excitation Contribution : 99.8419 % ||T1||/||T2|| : 0.0398 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 | | 0.025459 | | 6 6 | 2 1 | 22 | | 0.009843 | | 7 7 | 1 1 | 23 | | -0.025459 | | 7 7 | 2 1 | 24 | | -0.009843 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.657813 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.657813 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.212280 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.212280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.007952 Printed all double excitations greater than 0.199842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4354 % Double Excitation Contribution : 98.5646 % ||T1||/||T2|| : 0.1207 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 | | -0.111862 | | 6 6 | 1 1 | 21 | | 0.025569 | | 7 7 | 1 1 | 23 | | 0.025569 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.643129 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.643129 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.234734 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.234734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.023961 Printed all double excitations greater than 0.198559 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647254 17.612683 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647254 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647246 17.612456 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.415129468851603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1583 % Double Excitation Contribution : 99.8417 % ||T1||/||T2|| : 0.0398 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 | | 0.025474 | | 6 6 | 2 1 | 22 | | 0.009843 | | 7 7 | 1 1 | 23 | | -0.025474 | | 7 7 | 2 1 | 24 | | -0.009843 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.657760 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.657760 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.212425 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.212425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.007956 Printed all double excitations greater than 0.199842 -------------------------- 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= 1.473919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0241674720 27.8690145769 2 1.3901231579 37.8271753500 3 1.4707120743 40.0201113169 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.038207860420442 @@ 1 2 -197.672252174509083 @@ 1 3 -197.591663258121855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.1857 % / 1.1805 % ||T1||/||T2|| : 8.4966 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 | | 0.979515 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6243 % Double Excitation Contribution (+/-): 0.0873 % / 0.2884 % ||T1||/||T2|| : 16.2845 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 | | 0.435602 | | 3 3 | 1 1 | 13 | | 0.435602 | | 6 6 | 1 1 | 21 | | 0.534037 | | 7 7 | 1 1 | 23 | | 0.534037 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014383 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014383 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012841 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5451 % Double Excitation Contribution (+/-): 0.0734 % / 0.3815 % ||T1||/||T2|| : 14.7921 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 | | 0.412760 | | 3 3 | 1 1 | 13 | | -0.412760 | | 6 6 | 1 1 | 21 | | 0.572040 | | 7 7 | 1 1 | 23 | | -0.572040 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013696 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.015095 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015095 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014939 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013490 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= 1.470712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024167 27.869006 2 1.390125 37.827222 3 1.470714 40.020163 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.591661364843702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6337 % Double Excitation Contribution (+/-): 0.1857 % / 1.1805 % ||T1||/||T2|| : 8.4966 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 | | 0.979515 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6243 % Double Excitation Contribution (+/-): 0.0873 % / 0.2884 % ||T1||/||T2|| : 16.2845 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 | | 0.435602 | | 3 3 | 1 1 | 13 | | 0.435602 | | 6 6 | 1 1 | 21 | | 0.534037 | | 7 7 | 1 1 | 23 | | 0.534037 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014383 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014383 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012841 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5451 % Double Excitation Contribution (+/-): 0.0734 % / 0.3815 % ||T1||/||T2|| : 14.7921 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 | | 0.412760 | | 3 3 | 1 1 | 13 | | -0.412760 | | 6 6 | 1 1 | 21 | | 0.572040 | | 7 7 | 1 1 | 23 | | -0.572040 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.013696 | | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.015095 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.015095 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.014939 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.014939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9981 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013490 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= 1.390125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024231 27.870756 2 1.390178 37.828680 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.672196889017243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6362 % Double Excitation Contribution (+/-): 0.1855 % / 1.1783 % ||T1||/||T2|| : 8.5044 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 | | 0.979529 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6247 % Double Excitation Contribution (+/-): 0.0872 % / 0.2881 % ||T1||/||T2|| : 16.2934 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 | | 0.435573 | | 3 3 | 1 1 | 13 | | 0.435573 | | 6 6 | 1 1 | 21 | | 0.534058 | | 7 7 | 1 1 | 23 | | 0.534058 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.014368 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.014368 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.012827 | | 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.012827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.199624 Printed all double excitations greater than 0.012252 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.024231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024488 27.877737 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.024488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.024488 27.877738 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.037887297638576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6462 % Double Excitation Contribution (+/-): 0.1846 % / 1.1692 % ||T1||/||T2|| : 8.5362 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 | | 0.979592 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.049509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198642 Printed all double excitations greater than 0.023270 ******************************************************************************* -------------------------- 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= 1.344209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138077193 8.5391424175 2 1.1972066480 32.5776500767 3 1.3315463290 36.2332187520 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.748567613170565 @@ 2 2 -197.865168684482882 @@ 2 3 -197.730829003445649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4394 % Double Excitation Contribution : 4.5606 % ||T1||/||T2|| : 4.5746 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 | | 0.969794 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053355 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7244 % Double Excitation Contribution : 97.2756 % ||T1||/||T2|| : 0.1674 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 | | 0.049752 | | 5 6 | 1 1 | 13 | | 0.117645 | | 5 6 | 2 1 | 14 | | 0.089558 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.339407 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.908363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.033011 Printed all double excitations greater than 0.197257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0230 % Double Excitation Contribution : 8.9770 % ||T1||/||T2|| : 3.1843 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 | | 0.938397 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060981 | | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.063502 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.108089 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.072204 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.098941 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.095812 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.118157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059923 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= 1.331546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313817 8.539393 2 1.197511 32.585940 3 1.331563 36.233662 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.730812721214789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4411 % Double Excitation Contribution : 4.5589 % ||T1||/||T2|| : 4.5755 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 | | 0.969804 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053361 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7315 % Double Excitation Contribution : 97.2685 % ||T1||/||T2|| : 0.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.049790 | | 5 6 | 1 1 | 13 | | 0.117597 | | 5 6 | 2 1 | 14 | | 0.089970 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.339486 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.908291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.033054 Printed all double excitations greater than 0.197250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0233 % Double Excitation Contribution : 8.9767 % ||T1||/||T2|| : 3.1843 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 | | 0.938402 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.060986 | | 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.063482 | | 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.108068 | | 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.072187 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.099176 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.095798 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.118111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059922 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= 1.197511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313924 8.542305 2 1.200639 32.671058 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= 1.200639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313922 8.542251 2 1.200567 32.669099 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.861807990333716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4623 % Double Excitation Contribution : 4.5377 % ||T1||/||T2|| : 4.5867 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 | | 0.969921 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053326 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.150852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8037 % Double Excitation Contribution : 97.1963 % ||T1||/||T2|| : 0.1698 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 | | 0.050014 | | 5 6 | 1 1 | 13 | | 0.117118 | | 5 6 | 2 1 | 14 | | 0.094079 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.340977 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.907292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.033489 Printed all double excitations greater than 0.197176 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314557 8.559545 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314557 8.559535 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 -198.747818187819519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5746 % Double Excitation Contribution : 4.4254 % ||T1||/||T2|| : 4.6472 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 | | 0.970541 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.053147 | | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.147918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042073 ******************************************************************************* -------------------------- 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= 1.309022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539495214 6.9103179971 2 1.1595686077 31.5534669018 3 1.3004884940 35.3880920718 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.808425811041133 @@ 2 2 -197.902806724760296 @@ 2 3 -197.761886838419855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.1669 % / 0.9584 % ||T1||/||T2|| : 9.3736 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 | | 0.985615 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031566 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6943 % Double Excitation Contribution (+/-): 1.5779 % / 92.7278 % ||T1||/||T2|| : 0.2457 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 | | 0.105424 | | 1 2 | 3 1 | 7 | | -0.057752 | | 2 1 | 1 2 | 3 | | 0.059642 | | 5 6 | 1 1 | 13 | | 0.150681 | | 5 6 | 2 1 | 14 | | 0.112711 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.282966 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.903113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047725 Printed all double excitations greater than 0.194222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2471 % Double Excitation Contribution (+/-): 0.4215 % / 2.3314 % ||T1||/||T2|| : 5.9435 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 | | 0.955956 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.038594 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.038081 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.069430 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.042908 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041625 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.045362 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 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= 1.300488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253952 6.910396 2 1.159776 31.559109 3 1.300500 35.388398 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.761875588031188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.1669 % / 0.9582 % ||T1||/||T2|| : 9.3745 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 | | 0.985617 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031565 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7050 % Double Excitation Contribution (+/-): 1.5780 % / 92.7170 % ||T1||/||T2|| : 0.2460 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 | | 0.105468 | | 1 2 | 3 1 | 7 | | -0.057764 | | 2 1 | 1 2 | 3 | | 0.059627 | | 5 6 | 1 1 | 13 | | 0.150629 | | 5 6 | 2 1 | 14 | | 0.113177 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.283027 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.903031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047770 Printed all double excitations greater than 0.194211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2477 % Double Excitation Contribution (+/-): 0.4214 % / 2.3309 % ||T1||/||T2|| : 5.9442 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 | | 0.955965 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.038593 | | 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.038072 | | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.069382 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.042982 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.041619 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.045360 | | 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.054634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.033180 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= 1.159776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254044 6.912879 2 1.163060 31.648467 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= 1.163060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254044 6.912883 2 1.162989 31.646533 Converged root to diff. 0.000071 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -197.899386605498961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.1666 % / 0.9536 % ||T1||/||T2|| : 9.3954 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 | | 0.985653 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031505 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.060539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8794 % Double Excitation Contribution (+/-): 1.5754 % / 92.5452 % ||T1||/||T2|| : 0.2499 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 | | 0.105969 | | 1 2 | 3 1 | 7 | | -0.057768 | | 2 1 | 1 2 | 3 | | 0.059929 | | 5 6 | 1 1 | 13 | | 0.149580 | | 5 6 | 2 1 | 14 | | 0.120710 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.285701 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.901161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.048495 Printed all double excitations greater than 0.194032 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254567 6.927134 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254568 6.927135 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 -198.807807802998269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9047 % Double Excitation Contribution (+/-): 0.1652 % / 0.9301 % ||T1||/||T2|| : 9.5025 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 | | 0.985834 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.031207 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.059265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020932 ******************************************************************************* -------------------------- 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= 1.344209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138077193 8.5391424175 2 1.1972066480 32.5776500767 3 1.3315463290 36.2332187520 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.748567613170565 @@ 3 2 -197.865168684482882 @@ 3 3 -197.730829003445649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4394 % Double Excitation Contribution : 4.5606 % ||T1||/||T2|| : 4.5746 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 | | 0.969794 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053355 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7244 % Double Excitation Contribution : 97.2756 % ||T1||/||T2|| : 0.1674 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 | | 0.049752 | | 5 7 | 1 1 | 14 | | 0.117645 | | 5 7 | 2 1 | 15 | | 0.089558 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.339407 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.908363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.033011 Printed all double excitations greater than 0.197257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0230 % Double Excitation Contribution : 8.9770 % ||T1||/||T2|| : 3.1843 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 | | 0.938397 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.072204 | | 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.060981 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.108089 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.063502 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.095812 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.098941 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.118157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059923 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= 1.331546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313817 8.539393 2 1.197511 32.585940 3 1.331563 36.233662 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.730812721214789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4411 % Double Excitation Contribution : 4.5589 % ||T1||/||T2|| : 4.5755 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 | | 0.969804 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053361 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7315 % Double Excitation Contribution : 97.2685 % ||T1||/||T2|| : 0.1676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.049790 | | 5 7 | 1 1 | 14 | | 0.117597 | | 5 7 | 2 1 | 15 | | 0.089970 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.339486 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.908291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.033054 Printed all double excitations greater than 0.197250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0233 % Double Excitation Contribution : 8.9767 % ||T1||/||T2|| : 3.1843 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 | | 0.938402 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.072187 | | 1 5 3 5 | 4 5 1 1 | 9 19 | 351 | -0.060986 | | 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.108068 | | 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.063482 | | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.095798 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.099176 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.118111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059922 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= 1.197511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313924 8.542305 2 1.200639 32.671058 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= 1.200639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313922 8.542251 2 1.200567 32.669099 Converged root to diff. 0.000072 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.861807990333716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4623 % Double Excitation Contribution : 4.5377 % ||T1||/||T2|| : 4.5867 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 | | 0.969921 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053326 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.150852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195410 Printed all double excitations greater than 0.042604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.6691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8037 % Double Excitation Contribution : 97.1963 % ||T1||/||T2|| : 0.1698 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 | | 0.050014 | | 5 7 | 1 1 | 14 | | 0.117118 | | 5 7 | 2 1 | 15 | | 0.094079 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.340977 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.907292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.033489 Printed all double excitations greater than 0.197176 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314557 8.559545 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314557 8.559535 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 -198.747818187819519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5746 % Double Excitation Contribution : 4.4254 % ||T1||/||T2|| : 4.6472 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 | | 0.970541 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.053147 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.147918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195525 Printed all double excitations greater than 0.042073 ******************************************************************************* -------------------------- 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= 1.309022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2539495214 6.9103179971 2 1.1595686077 31.5534669018 3 1.3004884940 35.3880920718 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.808425811041161 @@ 3 2 -197.902806724760296 @@ 3 3 -197.761886838419855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8747 % Double Excitation Contribution (+/-): 0.1669 % / 0.9584 % ||T1||/||T2|| : 9.3736 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 | | 0.985615 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060803 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021216 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6943 % Double Excitation Contribution (+/-): 1.5779 % / 92.7278 % ||T1||/||T2|| : 0.2457 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 | | 0.105424 | | 1 3 | 3 1 | 8 | | -0.057752 | | 3 1 | 1 2 | 3 | | 0.059642 | | 5 7 | 1 1 | 14 | | 0.150681 | | 5 7 | 2 1 | 15 | | 0.112711 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.282966 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.903113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047725 Printed all double excitations greater than 0.194222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2471 % Double Excitation Contribution (+/-): 0.4215 % / 2.3314 % ||T1||/||T2|| : 5.9435 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 | | 0.955956 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.069430 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.038081 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.038594 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041625 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.045362 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.042908 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197228 Printed all double excitations greater than 0.033184 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= 1.300488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.253952 6.910396 2 1.159776 31.559109 3 1.300500 35.388398 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.761875588031188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8749 % Double Excitation Contribution (+/-): 0.1669 % / 0.9582 % ||T1||/||T2|| : 9.3745 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 | | 0.985617 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060789 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198872 Printed all double excitations greater than 0.021214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.5591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7050 % Double Excitation Contribution (+/-): 1.5780 % / 92.7170 % ||T1||/||T2|| : 0.2460 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 | | 0.105468 | | 1 3 | 3 1 | 8 | | -0.057764 | | 3 1 | 1 2 | 3 | | 0.059627 | | 5 7 | 1 1 | 14 | | 0.150629 | | 5 7 | 2 1 | 15 | | 0.113177 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.283027 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.903031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.047770 Printed all double excitations greater than 0.194211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.3884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2477 % Double Excitation Contribution (+/-): 0.4214 % / 2.3309 % ||T1||/||T2|| : 5.9442 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 | | 0.955965 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.069382 | | 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.038072 | | 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.038593 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.041619 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.045360 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.042982 | | 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.054634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.033180 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= 1.159776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254044 6.912879 2 1.163060 31.648467 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= 1.163060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254044 6.912883 2 1.162989 31.646533 Converged root to diff. 0.000071 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -197.899386605498961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8798 % Double Excitation Contribution (+/-): 0.1666 % / 0.9536 % ||T1||/||T2|| : 9.3954 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 | | 0.985653 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.060539 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8794 % Double Excitation Contribution (+/-): 1.5754 % / 92.5452 % ||T1||/||T2|| : 0.2499 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 | | 0.105969 | | 1 3 | 3 1 | 8 | | -0.057768 | | 3 1 | 1 2 | 3 | | 0.059929 | | 5 7 | 1 1 | 14 | | 0.149580 | | 5 7 | 2 1 | 15 | | 0.120710 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.285701 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.901161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.048495 Printed all double excitations greater than 0.194032 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254567 6.927134 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254568 6.927135 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 -198.807807802998269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9047 % Double Excitation Contribution (+/-): 0.1652 % / 0.9301 % ||T1||/||T2|| : 9.5025 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 | | 0.985834 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.059265 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.031207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020932 ******************************************************************************* -------------------------- 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= 1.532045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6234639208 16.9653162908 2 1.2053520497 32.7992977331 3 1.5292297901 41.6124593629 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.438911411622826 @@ 4 2 -197.857023282736890 @@ 4 3 -197.533145542387103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0757 % Double Excitation Contribution : 99.9243 % ||T1||/||T2|| : 0.0275 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 | | -0.017559 | | 6 7 | 2 1 | 11 | | -0.007048 | | 7 6 | 1 1 | 8 | | -0.017559 | | 7 6 | 2 1 | 9 | | -0.007048 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.946860 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.005503 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3697 % Double Excitation Contribution : 99.6303 % ||T1||/||T2|| : 0.0609 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 | | 0.038135 | | 3 2 | 1 1 | 3 | | 0.038135 | | 6 7 | 1 1 | 10 | | 0.017506 | | 7 6 | 1 1 | 8 | | 0.017506 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.278463 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.943464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.012160 Printed all double excitations greater than 0.199630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3637 % Double Excitation Contribution : 1.6363 % ||T1||/||T2|| : 7.7534 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 | | -0.349643 | | 3 2 | 1 1 | 3 | | 0.349643 | | 6 7 | 1 1 | 10 | | -0.607908 | | 7 6 | 1 1 | 8 | | 0.607908 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038464 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.038464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 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= 1.529230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.623558 16.967868 2 1.205507 32.803515 3 1.529231 41.612497 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 -197.533144176349225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0757 % Double Excitation Contribution : 99.9243 % ||T1||/||T2|| : 0.0275 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 | | -0.017558 | | 6 7 | 2 1 | 11 | | -0.007049 | | 7 6 | 1 1 | 8 | | -0.017558 | | 7 6 | 2 1 | 9 | | -0.007049 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.946833 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.283360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.005503 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3699 % Double Excitation Contribution : 99.6301 % ||T1||/||T2|| : 0.0609 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 | | 0.038147 | | 3 2 | 1 1 | 3 | | 0.038147 | | 6 7 | 1 1 | 10 | | 0.017511 | | 7 6 | 1 1 | 8 | | 0.017511 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.278548 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.943432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.012164 Printed all double excitations greater than 0.199630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3637 % Double Excitation Contribution : 1.6363 % ||T1||/||T2|| : 7.7534 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 | | -0.349643 | | 3 2 | 1 1 | 3 | | 0.349643 | | 6 7 | 1 1 | 10 | | -0.607908 | | 7 6 | 1 1 | 8 | | 0.607908 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.038464 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.038464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 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= 1.205507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633442 17.236842 2 1.221733 33.245033 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= 1.221733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.632985 17.224399 2 1.220989 33.224788 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= 1.220989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.633006 17.224973 2 1.221023 33.225721 Converged root to diff. -0.000034 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.841352504144822 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0778 % Double Excitation Contribution : 99.9222 % ||T1||/||T2|| : 0.0279 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 | | -0.017822 | | 6 7 | 2 1 | 11 | | -0.007042 | | 7 6 | 1 1 | 8 | | -0.017822 | | 7 6 | 2 1 | 9 | | -0.007042 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.944108 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.291992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.005577 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4216 % Double Excitation Contribution : 99.5784 % ||T1||/||T2|| : 0.0651 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 | | 0.040448 | | 3 2 | 1 1 | 3 | | 0.040448 | | 6 7 | 1 1 | 10 | | 0.019566 | | 7 6 | 1 1 | 8 | | 0.019566 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.286299 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.940103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.012986 Printed all double excitations greater than 0.199578 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.633006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647555 17.620873 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647238 17.612254 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647245 17.612443 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.415129949575430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0808 % Double Excitation Contribution : 99.9192 % ||T1||/||T2|| : 0.0284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | -0.018204 | | 6 7 | 2 1 | 11 | | -0.007037 | | 7 6 | 1 1 | 8 | | -0.018204 | | 7 6 | 2 1 | 9 | | -0.007037 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.940280 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.303692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.005686 Printed all double excitations greater than 0.199919 ******************************************************************************* -------------------------- 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= 1.473920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5930256748 16.1370494836 2 1.1388146049 30.9887217579 3 1.4707121687 40.0201138840 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.469349657646376 @@ 4 2 -197.923560727552598 @@ 4 3 -197.591663163781874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2885 % Double Excitation Contribution (+/-): 0.0752 % / 99.6363 % ||T1||/||T2|| : 0.0538 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 | | -0.034620 | | 6 7 | 2 1 | 11 | | -0.014298 | | 7 6 | 1 1 | 8 | | 0.034620 | | 7 6 | 2 1 | 9 | | 0.014298 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963379 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.213605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.010742 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1155 % Double Excitation Contribution (+/-): 0.0906 % / 98.7939 % ||T1||/||T2|| : 0.1062 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 | | -0.067793 | | 3 2 | 1 1 | 3 | | 0.067793 | | 6 7 | 1 1 | 10 | | -0.025558 | | 7 6 | 1 1 | 8 | | 0.025558 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.208718 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.957584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.021123 Printed all double excitations greater than 0.198881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5451 % Double Excitation Contribution (+/-): 0.0734 % / 0.3815 % ||T1||/||T2|| : 14.7923 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 | | 0.412762 | | 3 2 | 1 1 | 3 | | 0.412762 | | 6 7 | 1 1 | 10 | | 0.572038 | | 7 6 | 1 1 | 8 | | 0.572038 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.015096 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.015096 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014939 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013490 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= 1.470712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593144 16.140256 2 1.138980 30.993209 3 1.470714 40.020165 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.591661270272937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2885 % Double Excitation Contribution (+/-): 0.0752 % / 99.6363 % ||T1||/||T2|| : 0.0538 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 | | -0.034621 | | 6 7 | 2 1 | 11 | | -0.014299 | | 7 6 | 1 1 | 8 | | 0.034621 | | 7 6 | 2 1 | 9 | | 0.014299 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.963351 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.213728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.010742 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.9932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1161 % Double Excitation Contribution (+/-): 0.0906 % / 98.7934 % ||T1||/||T2|| : 0.1062 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 | | -0.067810 | | 3 2 | 1 1 | 3 | | 0.067810 | | 6 7 | 1 1 | 10 | | -0.025571 | | 7 6 | 1 1 | 8 | | 0.025571 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.208834 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.957550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.021129 Printed all double excitations greater than 0.198881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5451 % Double Excitation Contribution (+/-): 0.0734 % / 0.3815 % ||T1||/||T2|| : 14.7923 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 | | 0.412762 | | 3 2 | 1 1 | 3 | | 0.412762 | | 6 7 | 1 1 | 10 | | 0.572038 | | 7 6 | 1 1 | 8 | | 0.572038 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.015096 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.015096 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.014939 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.014939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.199545 Printed all double excitations greater than 0.013490 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= 1.138980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604279 16.443272 2 1.154630 31.419091 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= 1.154630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603797 16.430163 2 1.153955 31.400701 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= 1.153955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.603818 16.430730 2 1.153983 31.401488 Converged root to diff. -0.000029 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -197.908391855992562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2980 % Double Excitation Contribution (+/-): 0.0752 % / 99.6268 % ||T1||/||T2|| : 0.0547 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 | | -0.035264 | | 6 7 | 2 1 | 11 | | -0.014299 | | 7 6 | 1 1 | 8 | | 0.035264 | | 7 6 | 2 1 | 9 | | 0.014299 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.960712 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.224502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.010917 Printed all double excitations greater than 0.199702 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.4015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2562 % Double Excitation Contribution (+/-): 0.0905 % / 98.6532 % ||T1||/||T2|| : 0.1128 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 | | -0.071494 | | 3 2 | 1 1 | 3 | | 0.071494 | | 6 7 | 1 1 | 10 | | -0.028926 | | 7 6 | 1 1 | 8 | | 0.028926 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.218595 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.953963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.022416 Printed all double excitations greater than 0.198740 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.603818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618725 16.836376 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618369 16.826672 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.618369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.618377 16.826905 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.443997950280590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3108 % Double Excitation Contribution (+/-): 0.0752 % / 99.6140 % ||T1||/||T2|| : 0.0558 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 | | -0.036111 | | 6 7 | 2 1 | 11 | | -0.014303 | | 7 6 | 1 1 | 8 | | 0.036111 | | 7 6 | 2 1 | 9 | | 0.014303 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.957225 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.238001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.011150 Printed all double excitations greater than 0.199689 ******************************************************************************* -------------------------- 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= 1.297221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7433475844 20.2275167200 2 1.0835750429 29.4855768133 3 1.1250933499 30.6153474160 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.319027748080003 @@ 5 2 -197.978800289531193 @@ 5 3 -197.937281982561075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6578 % Double Excitation Contribution : 4.3422 % ||T1||/||T2|| : 4.6936 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 | | 0.950087 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143538 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.195610 Printed all double excitations greater than 0.041676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4153 % Double Excitation Contribution : 99.5847 % ||T1||/||T2|| : 0.0646 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 | | 0.040099 | | 3 7 | 1 1 | 24 | | -0.040099 | | 6 2 | 1 1 | 13 | | 0.019624 | | 7 3 | 1 1 | 15 | | -0.019624 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.694198 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.694198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.012888 Printed all double excitations greater than 0.199584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7997 % Double Excitation Contribution : 93.2003 % ||T1||/||T2|| : 0.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.060000 | | 3 7 | 1 1 | 24 | | -0.060000 | | 5 1 | 1 1 | 1 | | 0.241338 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.660392 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.660392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.052153 Printed all double excitations greater than 0.193081 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= 1.125093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743966 20.244335 2 1.092986 29.741661 3 1.133218 30.836435 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= 1.133218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743938 20.243594 2 1.092563 29.730146 3 1.132853 30.826504 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= 1.132853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.743940 20.243627 2 1.092582 29.730665 3 1.132870 30.826952 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -197.929505656390234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6722 % Double Excitation Contribution : 4.3278 % ||T1||/||T2|| : 4.7018 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 | | 0.950033 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143232 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195624 Printed all double excitations greater than 0.041607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4506 % Double Excitation Contribution : 99.5494 % ||T1||/||T2|| : 0.0673 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 | | 0.042004 | | 3 7 | 1 1 | 24 | | -0.042004 | | 6 2 | 1 1 | 13 | | 0.020129 | | 7 3 | 1 1 | 15 | | -0.020129 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.693782 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.693782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.013426 Printed all double excitations greater than 0.199549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.8270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0549 % Double Excitation Contribution : 92.9451 % ||T1||/||T2|| : 0.2755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.061851 | | 3 7 | 1 1 | 24 | | -0.061851 | | 5 1 | 1 1 | 1 | | 0.245626 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.659163 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.659163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.053122 Printed all double excitations greater than 0.192816 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.092582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744077 20.247363 2 1.094662 29.787255 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.094662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744070 20.247178 2 1.094555 29.784360 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= 1.094555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744070 20.247187 2 1.094561 29.784509 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -197.967814749157498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6743 % Double Excitation Contribution : 4.3257 % ||T1||/||T2|| : 4.7029 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 | | 0.950023 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.143186 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.195626 Printed all double excitations greater than 0.041597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4575 % Double Excitation Contribution : 99.5425 % ||T1||/||T2|| : 0.0678 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 | | 0.042358 | | 3 7 | 1 1 | 24 | | -0.042358 | | 6 2 | 1 1 | 13 | | 0.020231 | | 7 3 | 1 1 | 15 | | -0.020231 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.693692 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.693692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.013527 Printed all double excitations greater than 0.199542 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745157 20.276757 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745157 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.745154 20.276676 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.317221194624864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7014 % Double Excitation Contribution : 4.2986 % ||T1||/||T2|| : 4.7184 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 | | 0.949933 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.142591 | | 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.044149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.195654 Printed all double excitations greater than 0.041466 ******************************************************************************* -------------------------- 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= 0.870946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4861068867 13.2276412607 2 0.7654139496 20.8279730612 3 0.7692643910 20.9327489014 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.576268445771518 @@ 5 2 -198.296961382892874 @@ 5 3 -198.293110941498014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4575 % Double Excitation Contribution (+/-): 0.1085 % / 0.4340 % ||T1||/||T2|| : 13.5395 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 | | 0.986051 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017494 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4200 % Double Excitation Contribution (+/-): 0.0776 % / 99.5024 % ||T1||/||T2|| : 0.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.037477 | | 3 7 | 1 1 | 24 | | 0.037477 | | 6 2 | 1 1 | 13 | | 0.021432 | | 7 3 | 1 1 | 15 | | -0.021432 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698103 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.012962 Printed all double excitations greater than 0.199580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7956 % Double Excitation Contribution (+/-): 0.0760 % / 99.1284 % ||T1||/||T2|| : 0.0896 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 | | -0.040336 | | 3 7 | 1 1 | 24 | | -0.040336 | | 5 1 | 1 1 | 1 | | -0.035306 | | 5 1 | 1 2 | 7 | | -0.046179 | | 6 2 | 1 1 | 13 | | 0.019912 | | 7 3 | 1 1 | 15 | | 0.019912 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696669 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.017839 Printed all double excitations greater than 0.199203 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.769264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486211 13.230477 2 0.767115 20.874250 3 0.770951 20.978650 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.770951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486210 13.230439 2 0.767087 20.873499 3 0.770924 20.977906 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.291451462465602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4580 % Double Excitation Contribution (+/-): 0.1084 % / 0.4336 % ||T1||/||T2|| : 13.5464 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 | | 0.986057 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017484 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4223 % Double Excitation Contribution (+/-): 0.0775 % / 99.5002 % ||T1||/||T2|| : 0.0651 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 | | -0.037606 | | 3 7 | 1 1 | 24 | | 0.037606 | | 6 2 | 1 1 | 13 | | 0.021472 | | 7 3 | 1 1 | 15 | | -0.021472 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698100 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.012998 Printed all double excitations greater than 0.199577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7969 % Double Excitation Contribution (+/-): 0.0759 % / 99.1272 % ||T1||/||T2|| : 0.0896 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 | | -0.040472 | | 3 7 | 1 1 | 24 | | -0.040472 | | 5 1 | 1 1 | 1 | | -0.035468 | | 5 1 | 1 2 | 7 | | -0.045928 | | 6 2 | 1 1 | 13 | | 0.019947 | | 7 3 | 1 1 | 15 | | 0.019947 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.696670 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.696670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.017854 Printed all double excitations greater than 0.199201 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486213 13.230525 2 0.767150 20.875219 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.295225111576798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4580 % Double Excitation Contribution (+/-): 0.1084 % / 0.4336 % ||T1||/||T2|| : 13.5464 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 | | 0.986057 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017484 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4223 % Double Excitation Contribution (+/-): 0.0775 % / 99.5002 % ||T1||/||T2|| : 0.0651 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 | | -0.037606 | | 3 7 | 1 1 | 24 | | 0.037606 | | 6 2 | 1 1 | 13 | | 0.021472 | | 7 3 | 1 1 | 15 | | -0.021472 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.698100 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.698100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.012998 Printed all double excitations greater than 0.199577 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486481 13.237813 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486480 13.237807 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 -198.575894846132400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4594 % Double Excitation Contribution (+/-): 0.1083 % / 0.4323 % ||T1||/||T2|| : 13.5641 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 | | 0.986069 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | 0.017450 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199459 Printed all double excitations greater than 0.014705 ******************************************************************************* -------------------------- 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= 1.501096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5211213674 14.1804337494 2 1.0130571059 27.5666861340 3 1.4930326907 40.6274861851 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.541253965016551 @@ 6 2 -198.049318226601628 @@ 6 3 -197.569342641740491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0360 % Double Excitation Contribution : 11.9640 % ||T1||/||T2|| : 2.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 5 | | 0.931623 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080578 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.296188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187655 Printed all double excitations greater than 0.069178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1419 % Double Excitation Contribution : 91.8581 % ||T1||/||T2|| : 0.2977 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 | | 0.058371 | | 5 2 | 1 1 | 5 | | 0.271713 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057068 Printed all double excitations greater than 0.191685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0085 % Double Excitation Contribution : 9.9915 % ||T1||/||T2|| : 3.0014 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 | | 0.809410 | | 1 6 | 2 1 | 15 | | -0.250757 | | 5 2 | 2 1 | 6 | | -0.424670 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066760 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.121804 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.168437 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.081767 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.068170 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.090361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063219 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= 1.493033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521135 14.180808 2 1.013279 27.572733 3 1.493056 40.628124 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.569319215568981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0444 % Double Excitation Contribution : 11.9556 % ||T1||/||T2|| : 2.7137 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 | | 0.931667 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080580 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.296050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187664 Printed all double excitations greater than 0.069154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1397 % Double Excitation Contribution : 91.8603 % ||T1||/||T2|| : 0.2977 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 | | 0.058389 | | 5 2 | 1 1 | 5 | | 0.271663 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057060 Printed all double excitations greater than 0.191688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0120 % Double Excitation Contribution : 9.9880 % ||T1||/||T2|| : 3.0020 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 | | 0.809437 | | 1 6 | 2 1 | 15 | | -0.250769 | | 5 2 | 2 1 | 6 | | -0.424654 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066740 | | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.121775 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.168403 | | 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.081750 | | 6 5 1 5 | 2 4 2 1 | 4 18 | 802 | -0.068163 | | 7 5 2 7 | 2 1 1 1 | 4 14 | 1287 | -0.090345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189749 Printed all double excitations greater than 0.063207 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= 1.013279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521917 14.202081 2 1.025124 27.895051 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= 1.025124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521898 14.201570 2 1.024862 27.887907 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= 1.024862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521898 14.201579 2 1.024868 27.888068 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.037507664117129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4832 % Double Excitation Contribution : 11.5168 % ||T1||/||T2|| : 2.7718 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 | | 0.934032 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080291 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.289071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.188131 Printed all double excitations greater than 0.067873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0244 % Double Excitation Contribution : 91.9756 % ||T1||/||T2|| : 0.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.059227 | | 5 2 | 1 1 | 5 | | 0.268873 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.926599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.056655 Printed all double excitations greater than 0.191808 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522617 14.221129 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522616 14.221105 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.539759323387898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8444 % Double Excitation Contribution : 11.1556 % ||T1||/||T2|| : 2.8221 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 | | 0.935973 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.080010 | | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.283223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.188515 Printed all double excitations greater than 0.066800 ******************************************************************************* -------------------------- 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= 1.444858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4860698983 13.2266347550 2 0.9368504442 25.4929973853 3 1.4395916836 39.1732824079 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.576305434176362 @@ 6 2 -198.125524888221548 @@ 6 3 -197.622783648854096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8360 % Double Excitation Contribution (+/-): 0.1455 % / 2.0185 % ||T1||/||T2|| : 6.7239 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 | | 0.980611 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.116936 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6047 % Double Excitation Contribution (+/-): 1.3239 % / 83.0714 % ||T1||/||T2|| : 0.4300 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 | | 0.120630 | | 5 2 | 1 1 | 5 | | 0.362319 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.886019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.079006 Printed all double excitations greater than 0.183734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5080 % Double Excitation Contribution (+/-): 0.1871 % / 1.3049 % ||T1||/||T2|| : 8.1256 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 | | 0.827386 | | 5 2 | 2 1 | 6 | | -0.523023 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.039406 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.052745 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.030403 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.029948 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024429 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= 1.439592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486073 13.226719 2 0.937007 25.497255 3 1.439594 39.173358 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.622780886718033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8370 % Double Excitation Contribution (+/-): 0.1455 % / 2.0175 % ||T1||/||T2|| : 6.7255 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 | | 0.980616 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.116893 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6034 % Double Excitation Contribution (+/-): 1.3241 % / 83.0724 % ||T1||/||T2|| : 0.4300 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 | | 0.120657 | | 5 2 | 1 1 | 5 | | 0.362282 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.886017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.079002 Printed all double excitations greater than 0.183735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5080 % Double Excitation Contribution (+/-): 0.1871 % / 1.3049 % ||T1||/||T2|| : 8.1255 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 | | 0.827386 | | 5 2 | 2 1 | 6 | | -0.523024 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.039405 | | 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.052745 | | 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.030404 | | 5 1 2 1 | 3 1 1 2 | 7 6 | (-) 577 | 0.029948 | | 6 5 1 5 | 2 4 2 1 | 4 18 | (-) 802 | 0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024429 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.937007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486546 13.239602 2 0.950186 25.855872 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486541 13.239447 2 0.949878 25.847504 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.949878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486541 13.239447 2 0.949885 25.847696 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.112489947983534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9238 % Double Excitation Contribution (+/-): 0.1454 % / 1.9309 % ||T1||/||T2|| : 6.8677 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 | | 0.981102 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.113408 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4895 % Double Excitation Contribution (+/-): 1.3407 % / 83.1697 % ||T1||/||T2|| : 0.4281 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 | | 0.123180 | | 5 2 | 1 1 | 5 | | 0.358864 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.885581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.078713 Printed all double excitations greater than 0.183859 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486932 13.250095 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486932 13.250100 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 -198.575443086197936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9852 % Double Excitation Contribution (+/-): 0.1453 % / 1.8695 % ||T1||/||T2|| : 6.9737 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 | | 0.981448 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.110875 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.031037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028389 ******************************************************************************* -------------------------- 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= 1.501096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5211213674 14.1804337494 2 1.0130571059 27.5666861340 3 1.4930326907 40.6274861851 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.541253965016551 @@ 7 2 -198.049318226601628 @@ 7 3 -197.569342641740491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0360 % Double Excitation Contribution : 11.9640 % ||T1||/||T2|| : 2.7126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 6 | | 0.931623 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080578 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.296188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187655 Printed all double excitations greater than 0.069178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1419 % Double Excitation Contribution : 91.8581 % ||T1||/||T2|| : 0.2977 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 | | 0.058371 | | 5 3 | 1 1 | 6 | | 0.271713 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057068 Printed all double excitations greater than 0.191685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0085 % Double Excitation Contribution : 9.9915 % ||T1||/||T2|| : 3.0014 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 | | 0.809410 | | 1 7 | 2 1 | 16 | | -0.250757 | | 5 3 | 2 1 | 7 | | -0.424670 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066760 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.121804 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.168437 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.081767 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.068170 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.090361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189746 Printed all double excitations greater than 0.063219 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= 1.493033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521135 14.180808 2 1.013279 27.572733 3 1.493056 40.628124 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.569319215568981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0444 % Double Excitation Contribution : 11.9556 % ||T1||/||T2|| : 2.7137 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 | | 0.931667 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080580 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.296050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187664 Printed all double excitations greater than 0.069154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1397 % Double Excitation Contribution : 91.8603 % ||T1||/||T2|| : 0.2977 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 | | 0.058389 | | 5 3 | 1 1 | 6 | | 0.271663 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.057060 Printed all double excitations greater than 0.191688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0120 % Double Excitation Contribution : 9.9880 % ||T1||/||T2|| : 3.0020 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 | | 0.809437 | | 1 7 | 2 1 | 16 | | -0.250769 | | 5 3 | 2 1 | 7 | | -0.424654 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066740 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.121775 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.168403 | | 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.081750 | | 5 5 3 5 | 4 5 1 1 | 9 19 | 1035 | -0.068163 | | 3 5 6 6 | 1 5 1 1 | 8 17 | 1324 | -0.090345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.189749 Printed all double excitations greater than 0.063207 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= 1.013279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521917 14.202081 2 1.025124 27.895051 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= 1.025124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521898 14.201570 2 1.024862 27.887907 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= 1.024862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521898 14.201579 2 1.024868 27.888068 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.037507664117129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4832 % Double Excitation Contribution : 11.5168 % ||T1||/||T2|| : 2.7718 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 | | 0.934032 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080291 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.289071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.188131 Printed all double excitations greater than 0.067873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0244 % Double Excitation Contribution : 91.9756 % ||T1||/||T2|| : 0.2954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.059227 | | 5 3 | 1 1 | 6 | | 0.268873 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.926599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.056655 Printed all double excitations greater than 0.191808 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.521898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522617 14.221129 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522616 14.221105 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.539759323387898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8444 % Double Excitation Contribution : 11.1556 % ||T1||/||T2|| : 2.8221 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 | | 0.935973 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.080010 | | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.283223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.188515 Printed all double excitations greater than 0.066800 ******************************************************************************* -------------------------- 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= 1.444858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4860698983 13.2266347550 2 0.9368504442 25.4929973853 3 1.4395916836 39.1732824079 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.576305434176362 @@ 7 2 -198.125524888221577 @@ 7 3 -197.622783648854096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8360 % Double Excitation Contribution (+/-): 0.1455 % / 2.0185 % ||T1||/||T2|| : 6.7239 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 | | 0.980611 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.116936 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197824 Printed all double excitations greater than 0.029421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6047 % Double Excitation Contribution (+/-): 1.3239 % / 83.0714 % ||T1||/||T2|| : 0.4300 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 | | 0.120630 | | 5 3 | 1 1 | 6 | | 0.362319 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.886019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.079006 Printed all double excitations greater than 0.183734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5080 % Double Excitation Contribution (+/-): 0.1871 % / 1.3049 % ||T1||/||T2|| : 8.1256 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 | | 0.827386 | | 5 3 | 2 1 | 7 | | -0.523023 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.039406 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.052745 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.030403 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.029948 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.028438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024429 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= 1.439592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486073 13.226719 2 0.937007 25.497255 3 1.439594 39.173358 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.622780886718033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8370 % Double Excitation Contribution (+/-): 0.1455 % / 2.0175 % ||T1||/||T2|| : 6.7255 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 | | 0.980616 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.116893 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6034 % Double Excitation Contribution (+/-): 1.3241 % / 83.0724 % ||T1||/||T2|| : 0.4300 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 | | 0.120657 | | 5 3 | 1 1 | 6 | | 0.362282 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.886017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.079002 Printed all double excitations greater than 0.183735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5080 % Double Excitation Contribution (+/-): 0.1871 % / 1.3049 % ||T1||/||T2|| : 8.1255 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 | | 0.827386 | | 5 3 | 2 1 | 7 | | -0.523024 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.039405 | | 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.052745 | | 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.030404 | | 3 1 5 1 | 1 2 1 2 | 12 7 | (-) 810 | 0.029948 | | 5 5 3 5 | 4 5 1 1 | 9 19 | (-) 1035 | 0.028437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198502 Printed all double excitations greater than 0.024429 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.937007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486546 13.239602 2 0.950186 25.855872 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.950186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486541 13.239447 2 0.949878 25.847504 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.949878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486541 13.239447 2 0.949885 25.847696 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.112489947983534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9238 % Double Excitation Contribution (+/-): 0.1454 % / 1.9309 % ||T1||/||T2|| : 6.8677 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 | | 0.981102 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.113408 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4895 % Double Excitation Contribution (+/-): 1.3407 % / 83.1697 % ||T1||/||T2|| : 0.4281 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 | | 0.123180 | | 5 3 | 1 1 | 6 | | 0.358864 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.885581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.078713 Printed all double excitations greater than 0.183859 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486541 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486932 13.250095 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486932 13.250100 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 -198.575443086197936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9852 % Double Excitation Contribution (+/-): 0.1453 % / 1.8695 % ||T1||/||T2|| : 6.9737 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 | | 0.981448 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.110875 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.031037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028389 ******************************************************************************* -------------------------- 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= 1.383098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7508084951 20.4305384272 2 1.0785071684 29.3476729324 3 1.3819512782 37.6048071908 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.311566837395645 @@ 8 2 -197.983868164058578 @@ 8 3 -197.680424054244952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0983 % Double Excitation Contribution : 99.9017 % ||T1||/||T2|| : 0.0314 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 | | -0.017854 | | 3 6 | 1 1 | 8 | | 0.017854 | | 6 3 | 1 1 | 5 | | 0.010775 | | 7 2 | 1 1 | 3 | | -0.010775 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699465 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.006270 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3972 % Double Excitation Contribution : 99.6028 % ||T1||/||T2|| : 0.0632 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 | | -0.039097 | | 3 6 | 1 1 | 8 | | -0.039097 | | 6 3 | 1 1 | 5 | | -0.019355 | | 7 2 | 1 1 | 3 | | -0.019355 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.694423 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.694423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.012605 Printed all double excitations greater than 0.199602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8269 % Double Excitation Contribution : 3.1731 % ||T1||/||T2|| : 5.5240 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 | | -0.688334 | | 3 6 | 1 1 | 8 | | 0.688334 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.046187 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068051 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068051 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.046187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035627 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= 1.381951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.750832 20.431188 2 1.078577 29.349565 3 1.381951 37.604786 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.680424826039228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.4312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0983 % Double Excitation Contribution : 99.9017 % ||T1||/||T2|| : 0.0314 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 | | -0.017855 | | 3 6 | 1 1 | 8 | | 0.017855 | | 6 3 | 1 1 | 5 | | 0.010775 | | 7 2 | 1 1 | 3 | | -0.010775 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699465 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.006271 Printed all double excitations greater than 0.199902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3972 % Double Excitation Contribution : 99.6028 % ||T1||/||T2|| : 0.0632 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 | | -0.039097 | | 3 6 | 1 1 | 8 | | -0.039097 | | 6 3 | 1 1 | 5 | | -0.019355 | | 7 2 | 1 1 | 3 | | -0.019355 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.694423 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.694423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.012605 Printed all double excitations greater than 0.199602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8269 % Double Excitation Contribution : 3.1731 % ||T1||/||T2|| : 5.5240 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 | | -0.688334 | | 3 6 | 1 1 | 8 | | 0.688334 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.046187 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.068051 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.068051 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.046187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035627 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= 1.078577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756791 20.593339 2 1.095374 29.806639 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= 1.095374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756479 20.584833 2 1.094519 29.783377 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.094519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756495 20.585267 2 1.094563 29.784568 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -197.967812581763184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1006 % Double Excitation Contribution : 99.8994 % ||T1||/||T2|| : 0.0317 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 | | -0.018128 | | 3 6 | 1 1 | 8 | | 0.018128 | | 6 3 | 1 1 | 5 | | 0.010845 | | 7 2 | 1 1 | 3 | | -0.010845 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699476 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006344 Printed all double excitations greater than 0.199899 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4580 % Double Excitation Contribution : 99.5420 % ||T1||/||T2|| : 0.0678 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 | | -0.042394 | | 3 6 | 1 1 | 8 | | -0.042394 | | 6 3 | 1 1 | 5 | | -0.020223 | | 7 2 | 1 1 | 3 | | -0.020223 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.693697 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.693697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.013535 Printed all double excitations greater than 0.199541 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762432 20.746835 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762334 20.744158 Converged root to diff. 0.000098 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.300041523736127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1029 % Double Excitation Contribution : 99.8971 % ||T1||/||T2|| : 0.0321 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 | | -0.018396 | | 3 6 | 1 1 | 8 | | 0.018396 | | 6 3 | 1 1 | 5 | | 0.010922 | | 7 2 | 1 1 | 3 | | -0.010922 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699486 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006417 Printed all double excitations greater than 0.199897 ******************************************************************************* -------------------------- 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= 1.340381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7567010295 20.5908824453 2 0.9866892969 26.8491815529 3 1.3389180944 36.4338146920 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.305674302974978 @@ 8 2 -198.075686035588632 @@ 8 3 -197.723457238068988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4054 % Double Excitation Contribution (+/-): 0.0779 % / 99.5167 % ||T1||/||T2|| : 0.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.036621 | | 3 6 | 1 1 | 8 | | -0.036621 | | 6 3 | 1 1 | 5 | | 0.021233 | | 7 2 | 1 1 | 3 | | 0.021233 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698125 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.012734 Printed all double excitations greater than 0.199594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0428 % Double Excitation Contribution (+/-): 0.0917 % / 98.8655 % ||T1||/||T2|| : 0.1027 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 | | -0.061247 | | 3 6 | 1 1 | 8 | | 0.061247 | | 6 3 | 1 1 | 5 | | -0.034000 | | 7 2 | 1 1 | 3 | | 0.034000 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.692216 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.692216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.020423 Printed all double excitations greater than 0.198954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2997 % / 0.7065 % ||T1||/||T2|| : 9.9189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.688499 | | 3 6 | 1 1 | 8 | | 0.688499 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.032217 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.032217 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026666 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.338918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756731 20.591685 2 0.986779 26.851609 3 1.338917 36.433777 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.723458614314524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4054 % Double Excitation Contribution (+/-): 0.0779 % / 99.5167 % ||T1||/||T2|| : 0.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.036624 | | 3 6 | 1 1 | 8 | | -0.036624 | | 6 3 | 1 1 | 5 | | 0.021232 | | 7 2 | 1 1 | 3 | | 0.021232 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698125 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.012734 Printed all double excitations greater than 0.199594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0428 % Double Excitation Contribution (+/-): 0.0917 % / 98.8655 % ||T1||/||T2|| : 0.1027 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 | | -0.061247 | | 3 6 | 1 1 | 8 | | 0.061247 | | 6 3 | 1 1 | 5 | | -0.034000 | | 7 2 | 1 1 | 3 | | 0.034000 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.692216 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.692216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.020423 Printed all double excitations greater than 0.198954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9938 % Double Excitation Contribution (+/-): 0.2997 % / 0.7065 % ||T1||/||T2|| : 9.9189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.688499 | | 3 6 | 1 1 | 8 | | 0.688499 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.032217 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.032217 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026666 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198991 Printed all double excitations greater than 0.020062 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.986779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.763400 20.773169 2 1.006368 27.384662 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= 1.006368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.763050 20.763656 2 1.005379 27.357767 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= 1.005379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.763068 20.764134 2 1.005429 27.359115 Converged root to diff. -0.000050 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.056946309645241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4160 % Double Excitation Contribution (+/-): 0.0776 % / 99.5063 % ||T1||/||T2|| : 0.0646 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 | | -0.037244 | | 3 6 | 1 1 | 8 | | -0.037244 | | 6 3 | 1 1 | 5 | | 0.021380 | | 7 2 | 1 1 | 3 | | 0.021380 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698110 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.012900 Printed all double excitations greater than 0.199584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2022 % Double Excitation Contribution (+/-): 0.0920 % / 98.7057 % ||T1||/||T2|| : 0.1103 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 | | -0.066560 | | 3 6 | 1 1 | 8 | | 0.066560 | | 6 3 | 1 1 | 5 | | -0.035644 | | 7 2 | 1 1 | 3 | | 0.035644 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.691062 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.691062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.021929 Printed all double excitations greater than 0.198794 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.763068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767218 20.877068 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767150 20.875222 Converged root to diff. 0.000068 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.295225009559260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4228 % Double Excitation Contribution (+/-): 0.0775 % / 99.4997 % ||T1||/||T2|| : 0.0652 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 | | -0.037630 | | 3 6 | 1 1 | 8 | | -0.037630 | | 6 3 | 1 1 | 5 | | 0.021481 | | 7 2 | 1 1 | 3 | | 0.021481 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.698100 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.698100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.013005 Printed all double excitations greater than 0.199577 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6712747822 Total MP2 energy: -199.0484527541 Total CC2 energy: -199.0511889156 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.1351842 | 30.88993 | 249144.134 | 94.79 | | ^1Ag | 2 | 1.5487145 | 42.14267 | 339903.542 | 97.92 | | ^1Ag | 3 | 1.6028378 | 43.61544 | 351782.239 | 93.31 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0349512 | 28.16245 | 227145.528 | 99.08 | | ^3Ag | 2 | 1.4001883 | 38.10106 | 307305.805 | 99.79 | | ^3Ag | 3 | 1.4802905 | 40.28075 | 324886.210 | 99.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3178649 | 8.64954 | 69763.289 | 97.25 | | ^1B3u | 2 | 1.3375894 | 36.39766 | 293566.932 | 95.80 | | ^1B3u | 3 | 1.6799530 | 45.71385 | 368707.057 | 97.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2574392 | 7.00528 | 56501.366 | 99.18 | | ^3B3u | 2 | 1.3092585 | 35.62674 | 287349.020 | 98.64 | | ^3B3u | 3 | 1.6547369 | 45.02768 | 363172.773 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3178649 | 8.64954 | 69763.289 | 97.25 | | ^1B2u | 2 | 1.3375894 | 36.39766 | 293566.932 | 95.80 | | ^1B2u | 3 | 1.6799530 | 45.71385 | 368707.057 | 97.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2574392 | 7.00528 | 56501.366 | 99.18 | | ^3B2u | 2 | 1.3092585 | 35.62674 | 287349.020 | 98.64 | | ^3B2u | 3 | 1.6547369 | 45.02768 | 363172.773 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.5359756 | 41.79602 | 337107.665 | 98.54 | | ^1B1g | 2 | 1.5487147 | 42.14267 | 339903.578 | 97.50 | | ^1B1g | 3 | 1.6250037 | 44.21860 | 356647.077 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4802922 | 40.28080 | 324886.578 | 99.68 | | ^3B1g | 2 | 1.5359546 | 41.79545 | 337103.066 | 99.31 | | ^3B1g | 3 | 1.6147214 | 43.93881 | 354390.388 | 97.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7565279 | 20.58617 | 166038.690 | 97.34 | | ^1B1u | 2 | 1.3871276 | 37.74566 | 304439.327 | 97.16 | | ^1B1u | 3 | 1.4579813 | 39.67369 | 319989.915 | 94.40 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4943364 | 13.45158 | 108494.309 | 99.57 | | ^3B1u | 2 | 1.2700685 | 34.56032 | 278747.807 | 99.35 | | ^3B1u | 3 | 1.3389034 | 36.43342 | 293855.337 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5438805 | 14.79974 | 119367.965 | 96.05 | | ^1B2g | 2 | 1.5102674 | 41.09647 | 331465.387 | 97.74 | | ^1B2g | 3 | 1.5890537 | 43.24035 | 348756.974 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4962089 | 13.50253 | 108905.269 | 99.00 | | ^3B2g | 2 | 1.4552706 | 39.59993 | 319394.966 | 99.37 | | ^3B2g | 3 | 1.5808676 | 43.01760 | 346960.329 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5438805 | 14.79974 | 119367.965 | 96.05 | | ^1B3g | 2 | 1.5102674 | 41.09647 | 331465.387 | 97.74 | | ^1B3g | 3 | 1.5890537 | 43.24035 | 348756.974 | 92.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4962089 | 13.50253 | 108905.269 | 99.00 | | ^3B3g | 2 | 1.4552706 | 39.59993 | 319394.966 | 99.37 | | ^3B3g | 3 | 1.5808676 | 43.01760 | 346960.329 | 97.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3796032 | 37.54091 | 302787.893 | 97.33 | | ^1Au | 2 | 1.3871280 | 37.74567 | 304439.395 | 97.16 | | ^1Au | 3 | 1.7808205 | 48.45859 | 390844.925 | 94.78 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3389036 | 36.43342 | 293855.373 | 99.09 | | ^3Au | 2 | 1.3800629 | 37.55342 | 302888.790 | 98.88 | | ^3Au | 3 | 1.7579425 | 47.83605 | 385823.781 | 97.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -197.9160047033 2 ^1Ag -197.5024744104 3 ^1Ag -197.4483510854 1 ^3Ag -198.0162377296 2 ^3Ag -197.6510006291 3 ^3Ag -197.5708984093 1 ^1B3u -198.7333239814 2 ^1B3u -197.7135995426 3 ^1B3u -197.3712359405 1 ^3B3u -198.7937497457 2 ^3B3u -197.7419304345 3 ^3B3u -197.3964519931 1 ^1B2u -198.7333239814 2 ^1B2u -197.7135995426 3 ^1B2u -197.3712359405 1 ^3B2u -198.7937497457 2 ^3B2u -197.7419304345 3 ^3B2u -197.3964519931 1 ^1B1g -197.5152133637 2 ^1B1g -197.5024742463 3 ^1B1g -197.4261852519 1 ^3B1g -197.5708967335 2 ^3B1g -197.5152343179 3 ^3B1g -197.4364674829 1 ^1B1u -198.2946609727 2 ^1B1u -197.6640612669 3 ^1B1u -197.5932075720 1 ^3B1u -198.5568524681 2 ^3B1u -197.7811204457 3 ^3B1u -197.7122854725 1 ^1B2g -198.5073084420 2 ^1B2g -197.5409214751 3 ^1B2g -197.4621352041 1 ^3B2g -198.5549799965 2 ^3B2g -197.5959183573 3 ^3B2g -197.4703213217 1 ^1B3g -198.5073084420 2 ^1B3g -197.5409214751 3 ^1B3g -197.4621352041 1 ^3B3g -198.5549799965 2 ^3B3g -197.5959183573 3 ^3B3g -197.4703213217 1 ^1Au -197.6715857518 2 ^1Au -197.6640609534 3 ^1Au -197.2703683895 1 ^3Au -197.7122853089 2 ^3Au -197.6711260297 3 ^3Au -197.2932464031 Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0511889156 Total CCSD energy: -199.0563066648 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7646397 | 20.80691 | 167819.023 | 0.21 | | ^1Ag | 2 | 0.7750124 | 21.08916 | 170095.550 | 2.31 | | ^1Ag | 3 | 1.0931297 | 29.74557 | 239914.242 | 86.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0249866 | 27.89131 | 224958.562 | 98.78 | | ^3Ag | 2 | 1.3926601 | 37.89621 | 305653.550 | 99.67 | | ^3Ag | 3 | 1.4739192 | 40.10738 | 323487.880 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3153626 | 8.58145 | 69214.101 | 96.14 | | ^1B3u | 2 | 1.3080981 | 35.59516 | 287094.335 | 36.61 | | ^1B3u | 3 | 1.3442086 | 36.57778 | 295019.680 | 70.31 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2545487 | 6.92662 | 55866.983 | 99.02 | | ^3B3u | 2 | 1.2738367 | 34.66286 | 279574.846 | 55.15 | | ^3B3u | 3 | 1.3090225 | 35.62031 | 287297.227 | 95.17 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3153626 | 8.58145 | 69214.101 | 96.14 | | ^1B2u | 2 | 1.3080981 | 35.59516 | 287094.335 | 36.61 | | ^1B2u | 3 | 1.3442086 | 36.57778 | 295019.680 | 70.31 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2545487 | 6.92662 | 55866.983 | 99.02 | | ^3B2u | 2 | 1.2738367 | 34.66286 | 279574.846 | 55.15 | | ^3B2u | 3 | 1.3090225 | 35.62031 | 287297.227 | 95.17 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7646396 | 20.80690 | 167818.999 | 0.11 | | ^1B1g | 2 | 1.4076832 | 38.30501 | 308950.752 | 2.69 | | ^1B1g | 3 | 1.5320452 | 41.68907 | 336245.042 | 98.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7421781 | 20.19569 | 162889.261 | 0.44 | | ^3B1g | 2 | 1.3352992 | 36.33534 | 293064.308 | 5.83 | | ^3B1g | 3 | 1.4739197 | 40.10739 | 323487.975 | 99.59 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7533306 | 20.49917 | 165336.965 | 96.11 | | ^1B1u | 2 | 1.2964397 | 35.27792 | 284535.614 | 5.37 | | ^1B1u | 3 | 1.2972209 | 35.29918 | 284707.074 | 20.69 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4871494 | 13.25601 | 106916.927 | 99.49 | | ^3B1u | 2 | 0.8677326 | 23.61220 | 190445.284 | 0.60 | | ^3B1u | 3 | 0.8709456 | 23.69963 | 191150.459 | 1.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5279692 | 14.36677 | 115875.847 | 91.73 | | ^1B2g | 2 | 1.1384491 | 30.97877 | 249860.684 | 6.69 | | ^1B2g | 3 | 1.5010964 | 40.84691 | 329452.567 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4892606 | 13.31346 | 107380.279 | 98.48 | | ^3B2g | 2 | 1.0685696 | 29.07726 | 234523.927 | 13.77 | | ^3B2g | 3 | 1.4448579 | 39.31658 | 317109.655 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5279692 | 14.36677 | 115875.847 | 91.73 | | ^1B3g | 2 | 1.1384491 | 30.97877 | 249860.684 | 6.69 | | ^1B3g | 3 | 1.5010964 | 40.84691 | 329452.567 | 94.89 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4892606 | 13.31346 | 107380.279 | 98.48 | | ^3B3g | 2 | 1.0685696 | 29.07726 | 234523.927 | 13.77 | | ^3B3g | 3 | 1.4448579 | 39.31658 | 317109.655 | 98.90 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8633690 | 23.49346 | 189487.586 | 0.14 | | ^1Au | 2 | 1.2964397 | 35.27792 | 284535.614 | 5.37 | | ^1Au | 3 | 1.3830982 | 37.63602 | 303554.963 | 97.27 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.8677325 | 23.61220 | 190445.273 | 0.60 | | ^3Au | 2 | 1.2087483 | 32.89172 | 265289.592 | 7.12 | | ^3Au | 3 | 1.3403809 | 36.47362 | 294179.607 | 99.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2916669285 2 ^1Ag -198.2812943051 3 ^1Ag -197.9631769349 1 ^3Ag -198.0313200310 2 ^3Ag -197.6636466083 3 ^3Ag -197.5823874175 1 ^1B3u -198.7409440153 2 ^1B3u -197.7482086126 3 ^1B3u -197.7120980856 1 ^3B3u -198.8017579600 2 ^3B3u -197.7824699256 3 ^3B3u -197.7472841674 1 ^1B2u -198.7409440153 2 ^1B2u -197.7482086126 3 ^1B2u -197.7120980856 1 ^3B2u -198.8017579600 2 ^3B2u -197.7824699256 3 ^3B2u -197.7472841674 1 ^1B1g -198.2916670370 2 ^1B1g -197.6486234498 3 ^1B1g -197.5242615138 1 ^3B1g -198.3141285768 2 ^3B1g -197.7210074163 3 ^3B1g -197.5823869860 1 ^1B1u -198.3029760177 2 ^1B1u -197.7598670028 3 ^1B1u -197.7590857756 1 ^3B1u -198.5691572984 2 ^3B1u -198.1885740966 3 ^3B1u -198.1853610812 1 ^1B2g -198.5283374520 2 ^1B2g -197.9178576135 3 ^1B2g -197.5552103050 1 ^3B2g -198.5670461088 2 ^3B2g -197.9877370194 3 ^3B2g -197.6114487534 1 ^1B3g -198.5283374520 2 ^1B3g -197.9178576135 3 ^1B3g -197.5552103050 1 ^3B3g -198.5670461088 2 ^3B3g -197.9877370194 3 ^3B3g -197.6114487534 1 ^1Au -198.1929376901 2 ^1Au -197.7598670027 3 ^1Au -197.6732084719 1 ^3Au -198.1885741467 2 ^3Au -197.8475583313 3 ^3Au -197.7159257379 Total SCF energy: -198.6712747822 Total RSTAR energy: -199.0563066648 Total CC3 energy: -199.0623753325 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6472459 | 17.61246 | 142054.046 | 0.16 | | ^1Ag | 2 | 0.6646182 | 18.08518 | 145866.826 | 1.44 | | ^1Ag | 3 | 1.0638158 | 28.94790 | 233480.573 | 76.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 1.0244880 | 27.87774 | 224849.132 | 98.65 | | ^3Ag | 2 | 1.3901784 | 37.82868 | 305108.899 | 99.62 | | ^3Ag | 3 | 1.4707140 | 40.02016 | 322784.403 | 99.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3145571 | 8.55954 | 69037.313 | 95.57 | | ^1B3u | 2 | 1.2005673 | 32.66910 | 263494.072 | 2.80 | | ^1B3u | 3 | 1.3315626 | 36.23366 | 292244.211 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2545675 | 6.92713 | 55871.114 | 98.90 | | ^3B3u | 2 | 1.1629887 | 31.64653 | 255246.520 | 5.88 | | ^3B3u | 3 | 1.3004997 | 35.38840 | 285426.699 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3145571 | 8.55954 | 69037.313 | 95.57 | | ^1B2u | 2 | 1.2005673 | 32.66910 | 263494.072 | 2.80 | | ^1B2u | 3 | 1.3315626 | 36.23366 | 292244.211 | 91.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2545675 | 6.92713 | 55871.114 | 98.90 | | ^3B2u | 2 | 1.1629887 | 31.64653 | 255246.520 | 5.88 | | ^3B2u | 3 | 1.3004997 | 35.38840 | 285426.699 | 97.25 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6472454 | 17.61244 | 142053.941 | 0.08 | | ^1B1g | 2 | 1.2210228 | 33.22572 | 267983.533 | 0.42 | | ^1B1g | 3 | 1.5292312 | 41.61250 | 335627.441 | 98.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6183774 | 16.82690 | 135718.147 | 0.31 | | ^3B1g | 2 | 1.1539835 | 31.40149 | 253270.096 | 1.26 | | ^3B1g | 3 | 1.4707141 | 40.02017 | 322784.424 | 99.55 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7451541 | 20.27668 | 163542.428 | 95.70 | | ^1B1u | 2 | 1.0945606 | 29.78451 | 240228.278 | 0.46 | | ^1B1u | 3 | 1.1328697 | 30.82695 | 248636.152 | 7.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4864805 | 13.23781 | 106770.124 | 99.46 | | ^3B1u | 2 | 0.7671502 | 20.87522 | 168370.010 | 0.42 | | ^3B1u | 3 | 0.7709239 | 20.97791 | 169198.231 | 0.80 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5226160 | 14.22111 | 114700.955 | 88.84 | | ^1B2g | 2 | 1.0248677 | 27.88807 | 224932.452 | 8.02 | | ^1B2g | 3 | 1.4930561 | 40.62812 | 327687.938 | 90.01 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4869322 | 13.25010 | 106869.274 | 97.99 | | ^3B2g | 2 | 0.9498854 | 25.84770 | 208475.743 | 15.49 | | ^3B2g | 3 | 1.4395944 | 39.17336 | 315954.457 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5226160 | 14.22111 | 114700.955 | 88.84 | | ^1B3g | 2 | 1.0248677 | 27.88807 | 224932.452 | 8.02 | | ^1B3g | 3 | 1.4930561 | 40.62812 | 327687.938 | 90.01 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4869322 | 13.25010 | 106869.274 | 97.99 | | ^3B3g | 2 | 0.9498854 | 25.84770 | 208475.743 | 15.49 | | ^3B3g | 3 | 1.4395944 | 39.17336 | 315954.457 | 98.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7623338 | 20.74416 | 167312.930 | 0.10 | | ^1Au | 2 | 1.0945628 | 29.78457 | 240228.754 | 0.46 | | ^1Au | 3 | 1.3819505 | 37.60479 | 303303.075 | 96.83 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7671503 | 20.87522 | 168370.033 | 0.42 | | ^3Au | 2 | 1.0054290 | 27.35912 | 220666.162 | 1.20 | | ^3Au | 3 | 1.3389167 | 36.43378 | 293858.250 | 98.99 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4151294689 2 ^1Ag -198.3977571651 3 ^1Ag -197.9985595582 1 ^3Ag -198.0378872976 2 ^3Ag -197.6721968890 3 ^3Ag -197.5916613648 1 ^1B3u -198.7478181878 2 ^1B3u -197.8618079903 3 ^1B3u -197.7308127212 1 ^3B3u -198.8078078030 2 ^3B3u -197.8993866055 3 ^3B3u -197.7618755880 1 ^1B2u -198.7478181878 2 ^1B2u -197.8618079903 3 ^1B2u -197.7308127212 1 ^3B2u -198.8078078030 2 ^3B2u -197.8993866055 3 ^3B2u -197.7618755880 1 ^1B1g -198.4151299496 2 ^1B1g -197.8413525041 3 ^1B1g -197.5331441763 1 ^3B1g -198.4439979503 2 ^3B1g -197.9083918560 3 ^3B1g -197.5916612703 1 ^1B1u -198.3172211946 2 ^1B1u -197.9678147492 3 ^1B1u -197.9295056564 1 ^3B1u -198.5758948461 2 ^3B1u -198.2952251116 3 ^3B1u -198.2914514625 1 ^1B2g -198.5397593234 2 ^1B2g -198.0375076641 3 ^1B2g -197.5693192156 1 ^3B2g -198.5754430862 2 ^3B2g -198.1124899480 3 ^3B2g -197.6227808867 1 ^1B3g -198.5397593234 2 ^1B3g -198.0375076641 3 ^1B3g -197.5693192156 1 ^3B3g -198.5754430862 2 ^3B3g -198.1124899480 3 ^3B3g -197.6227808867 1 ^1Au -198.3000415237 2 ^1Au -197.9678125818 3 ^1Au -197.6804248260 1 ^3Au -198.2952250096 2 ^3Au -198.0569463096 3 ^3Au -197.7234586143 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1388.837 255.387 Date and time (Linux) : Wed Oct 9 10:05:44 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 minutes 9 seconds Total wall time used in DALTON: 4 minutes 15 seconds Date and time (Linux) : Wed Oct 9 10:05:44 2019 Host name : nazare079.cluster