************************************************************************ *************** 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 10:05:27 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ 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 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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 0.55000000 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- 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 0.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 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: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.218657 0.000000 1.000000 0.000000 IC 3.218657 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 157015.48 MHz ( 5.237473 cm-1) @ Nuclear repulsion energy : 73.636363636364 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F pz 13 - 14 6 F pz 19 - 20 7 F pz 25 - 26 8 F dxx 27 + 28 9 F dyy 33 + 34 10 F dzz 37 + 38 11 F dxx 39 + 40 12 F dyy 45 + 46 13 F dzz 49 + 50 14 F fxxz 55 - 56 15 F fyyz 65 - 66 16 F fzzz 69 - 70 Symmetry B3u( 2) 17 F px 9 + 10 18 F px 15 + 16 19 F px 21 + 22 20 F dxz 31 - 32 21 F dxz 43 - 44 22 F fxxx 51 + 52 23 F fxyy 57 + 58 24 F fxzz 61 + 62 Symmetry B2u( 3) 25 F py 11 + 12 26 F py 17 + 18 27 F py 23 + 24 28 F dyz 35 - 36 29 F dyz 47 - 48 30 F fxxy 53 + 54 31 F fyyy 63 + 64 32 F fyzz 67 + 68 Symmetry B1g( 4) 33 F dxy 29 + 30 34 F dxy 41 + 42 35 F fxyz 59 - 60 Symmetry B1u( 5) 36 F s 1 - 2 37 F s 3 - 4 38 F s 5 - 6 39 F s 7 - 8 40 F pz 13 + 14 41 F pz 19 + 20 42 F pz 25 + 26 43 F dxx 27 - 28 44 F dyy 33 - 34 45 F dzz 37 - 38 46 F dxx 39 - 40 47 F dyy 45 - 46 48 F dzz 49 - 50 49 F fxxz 55 + 56 50 F fyyz 65 + 66 51 F fzzz 69 + 70 Symmetry B2g( 6) 52 F px 9 - 10 53 F px 15 - 16 54 F px 21 - 22 55 F dxz 31 + 32 56 F dxz 43 + 44 57 F fxxx 51 - 52 58 F fxyy 57 - 58 59 F fxzz 61 - 62 Symmetry B3g( 7) 60 F py 11 - 12 61 F py 17 - 18 62 F py 23 - 24 63 F dyz 35 + 36 64 F dyz 47 + 48 65 F fxxy 53 - 54 66 F fyyy 63 - 64 67 F fyzz 67 - 68 Symmetry Au ( 8) 68 F dxy 29 - 30 69 F dxy 41 - 42 70 F fxyz 59 + 60 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: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.34 seconds Total CPU time used in HERMIT: 0.36 seconds Total wall time used in HERMIT: 0.11 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 -26.697100 -2.324710 -0.502269 Huckel EHT eigenvalues for symmetry : 2 -1.035475 Huckel EHT eigenvalues for symmetry : 3 -1.035475 Huckel EHT eigenvalues for symmetry : 5 -26.497319 -1.208242 -0.140761 Huckel EHT eigenvalues for symmetry : 6 -0.424525 Huckel EHT eigenvalues for symmetry : 7 -0.424525 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:05:27 2019 Host name : nazare078.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -191.980090677 8.75D+00 -1.92D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.910739 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -193.902194315 2.49D+00 -1.92D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.895837 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -194.097400519 1.02D+00 -1.95D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.923311 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -194.125428178 1.20D-01 -2.80D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915002 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -194.126638149 2.89D-02 -1.21D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915504 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -194.126684810 2.96D-03 -4.67D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915326 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -194.126685283 5.74D-04 -4.73D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915345 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -194.126685292 2.53D-05 -8.83D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915340 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -194.126685292 2.07D-06 -2.11D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.915340 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 10 -194.126685292 2.48D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -194.126685291993 2.48D-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 -26.67806866 -3.19850764 -1.27699603 0.67940493 0.75088385 1.70638923 2.40797214 3.28311816 5.60514942 6.71141432 7.10142356 8.61694290 9.86702282 14.30785953 17.39155284 22.56622782 2 B3u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087 7.61845382 8.40799118 10.46715453 3 B2u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087 7.61845382 8.40799118 10.46715453 4 B1g 1.70638923 6.71141432 8.61694290 5 B1u -26.58765470 -1.22990174 0.55435554 1.51809968 2.44459921 2.76799561 3.84766660 5.36857643 8.35696167 8.70938116 9.76621674 10.74079141 10.97816344 19.47959052 22.41629446 96.95419419 6 B2g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086 8.21405948 10.07014740 15.23928039 7 B3g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086 8.21405948 10.07014740 15.23928039 8 Au 2.76799561 8.35696167 10.97816344 E(LUMO) : 0.55435554 au (symmetry 5) - E(HOMO) : -0.14534177 au (symmetry 6) ------------------------------------------ gap : 0.69969731 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.152 0.031 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -194.126685291993 @ Nuclear repulsion: 73.636363636364 @ Electronic energy: -267.763048928357 @ Final gradient norm: 0.000000248006 Date and time (Linux) : Wed Oct 9 10:05:27 2019 Host name : nazare078.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 0.7014 -0.0709 0.0298 -0.0742 -0.0009 0.0000 -0.1001 2 F :s -0.0017 0.6203 0.3205 0.0110 -0.1272 0.0000 -0.6909 3 F :s 0.0082 -0.0312 -0.0019 0.3943 -0.3451 -0.0000 0.9638 4 F :s -0.0026 -0.1730 0.1258 -1.7170 0.4642 -0.0000 -0.7266 5 F :pz -0.0205 -0.6474 0.7909 0.2302 0.1471 0.0000 0.3802 6 F :pz 0.0138 0.2592 -0.1831 0.2367 0.1721 -0.0000 -0.7666 7 F :pz 0.0081 0.2065 -0.1865 -0.4606 -1.7342 0.0000 1.2635 8 F :dxx -0.0004 -0.0083 0.0093 0.0487 -0.0173 -0.0084 0.0898 9 F :dyy -0.0004 -0.0083 0.0093 0.0487 -0.0173 0.0084 0.0898 10 F :dzz 0.0015 0.0243 -0.0192 0.0436 -0.0325 -0.0000 0.0205 11 F :dxx 0.0017 -0.0177 0.0084 0.2918 -0.1849 -0.2749 0.6248 12 F :dyy 0.0017 -0.0177 0.0084 0.2918 -0.1849 0.2749 0.6248 13 F :dzz -0.0013 -0.0196 0.0000 0.4016 -0.0656 0.0000 -0.2651 14 F :fxxz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 0.0044 0.0212 15 F :fyyz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 -0.0044 0.0212 16 F :fzzz 0.0001 -0.0110 0.0061 -0.0296 -0.0392 0.0000 0.1319 Orbital 8 9 10 11 12 13 1 F :s -0.5798 0.3089 0.0000 0.4844 0.0000 1.1425 2 F :s -2.5838 1.3454 0.0000 1.6986 0.0000 3.4314 3 F :s 0.4043 0.9526 -0.0000 -1.6359 -0.0000 -2.2275 4 F :s -0.4473 -1.0397 -0.0000 -0.3802 -0.0000 -0.2160 5 F :pz -1.0181 -1.6624 -0.0000 0.2982 -0.0000 0.5845 6 F :pz 1.6012 3.7423 0.0000 1.3961 0.0000 -4.6396 7 F :pz -0.0985 1.0186 0.0000 -0.8329 0.0000 -0.1684 8 F :dxx 0.0885 0.0281 0.1789 0.0057 0.3598 -0.2127 9 F :dyy 0.0885 0.0281 -0.1789 0.0057 -0.3598 -0.2127 10 F :dzz 0.1323 0.1370 -0.0000 -0.2361 -0.0000 -0.5427 11 F :dxx 0.5222 0.4560 -0.1417 -0.3538 -0.1232 -0.7646 12 F :dyy 0.5222 0.4560 0.1417 -0.3538 0.1232 -0.7646 13 F :dzz 0.8908 -1.0974 0.0000 0.3077 -0.0000 0.2728 14 F :fxxz -0.1099 -0.1061 -0.2406 -0.1186 0.2025 0.6350 15 F :fyyz -0.1099 -0.1061 0.2406 -0.1186 -0.2025 0.6350 16 F :fzzz -0.1919 -0.1959 -0.0000 -0.5169 -0.0000 0.4502 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222 2 F :px -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892 3 F :px -0.2088 0.7630 -0.1880 0.1914 -0.0000 -0.0420 -0.4464 4 F :dxz -0.0424 0.0311 0.0145 0.0463 -0.0000 0.7151 0.0671 5 F :dxz -0.0284 0.0137 0.7955 -0.2149 0.0000 -0.5120 -0.1269 6 F :fxxx 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107 7 F :fxyy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107 8 F :fxzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631 Orbital 8 1 F :px -1.6371 2 F :px 1.4653 3 F :px 0.4978 4 F :dxz 0.3054 5 F :dxz -0.5892 6 F :fxxx -0.2835 7 F :fxyy -0.2835 8 F :fxzz 0.5791 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222 2 F :py -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892 3 F :py -0.2088 0.7630 -0.1880 0.1914 0.0000 -0.0420 -0.4464 4 F :dyz -0.0424 0.0311 0.0145 0.0463 0.0000 0.7151 0.0671 5 F :dyz -0.0284 0.0137 0.7955 -0.2149 -0.0000 -0.5120 -0.1269 6 F :fxxy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107 7 F :fyyy 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107 8 F :fyzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631 Orbital 8 1 F :py -1.6371 2 F :py 1.4653 3 F :py 0.4978 4 F :dyz 0.3054 5 F :dyz -0.5892 6 F :fxxy -0.2835 7 F :fyyy -0.2835 8 F :fyzz 0.5791 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0168 -0.3579 0.7197 2 F :dxy 0.5499 0.2834 -0.2463 3 F :fxyz -0.0087 0.4812 0.4050 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7048 0.0021 0.0459 0.0743 0.0633 -0.0000 -0.2126 2 F :s -0.0085 0.6150 0.3893 -0.0022 -0.0964 -0.0000 -1.2499 3 F :s 0.0098 -0.0139 -0.2140 -0.7717 -0.1557 -0.0000 1.7952 4 F :s -0.0034 0.3122 13.5553 25.7048 7.4400 0.0000 -20.9676 5 F :pz -0.0233 0.4094 0.0926 -0.1892 0.0137 0.0000 -0.8612 6 F :pz 0.0164 -0.0355 -0.2052 -1.5708 0.6648 0.0000 1.1856 7 F :pz 0.0085 -0.1225 -4.3388 -6.0230 -2.0363 -0.0000 4.6668 8 F :dxx -0.0001 0.0034 -0.0162 -0.0763 -0.0267 -0.0008 0.1688 9 F :dyy -0.0001 0.0034 -0.0162 -0.0763 -0.0267 0.0008 0.1688 10 F :dzz 0.0029 -0.0063 -0.0309 -0.0425 -0.0350 0.0000 0.1099 11 F :dxx 0.0010 0.0057 -0.2515 -0.7597 -0.4629 -0.5943 1.6602 12 F :dyy 0.0010 0.0057 -0.2515 -0.7597 -0.4629 0.5943 1.6602 13 F :dzz 0.0013 -0.0166 -0.1142 -0.5465 0.2702 -0.0000 1.4484 14 F :fxxz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 0.0463 -0.0722 15 F :fyyz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 -0.0463 -0.0722 16 F :fzzz -0.0011 0.0022 -0.0146 0.0330 -0.0810 0.0000 -0.0640 Orbital 8 9 10 11 12 1 F :s 0.2866 0.0000 0.2576 0.0028 0.5095 2 F :s 1.6315 0.0000 0.3526 0.2399 1.0336 3 F :s -0.8760 0.0000 -3.8106 -0.5738 -4.6067 4 F :s 7.5569 -0.0000 11.0490 -4.5871 9.8903 5 F :pz -2.1151 -0.0000 -0.7223 0.5008 -0.2660 6 F :pz 2.8960 -0.0000 2.3454 0.4342 8.3672 7 F :pz -1.1872 0.0000 -1.7751 0.8406 -2.0331 8 F :dxx 0.0178 -0.2540 -0.3632 -0.0245 -0.2282 9 F :dyy 0.0178 0.2540 -0.3632 -0.0245 -0.2282 10 F :dzz -0.3832 -0.0000 -0.2754 0.0646 -1.0038 11 F :dxx -0.9520 0.4985 -1.4398 0.4357 -1.9133 12 F :dyy -0.9520 -0.4985 -1.4398 0.4357 -1.9133 13 F :dzz -0.4539 0.0000 -2.0720 -0.1222 -2.3017 14 F :fxxz -0.2892 -0.4108 0.1191 -0.5760 -0.9328 15 F :fyyz -0.2892 0.4108 0.1191 -0.5760 -0.9328 16 F :fzzz -0.1846 -0.0000 0.2569 0.1753 -0.6124 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772 2 F :px 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921 3 F :px 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800 4 F :dxz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716 5 F :dxz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335 6 F :fxxx 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302 7 F :fxyy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302 8 F :fxzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222 Orbital 8 1 F :px 2.1863 2 F :px -0.7263 3 F :px -0.1291 4 F :dxz -1.6831 5 F :dxz -1.3499 6 F :fxxx 0.1986 7 F :fxyy 0.1986 8 F :fxzz 1.0715 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772 2 F :py 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921 3 F :py 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800 4 F :dyz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716 5 F :dyz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335 6 F :fxxy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302 7 F :fyyy 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302 8 F :fyzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222 Orbital 8 1 F :py 2.1863 2 F :py -0.7263 3 F :py -0.1291 4 F :dyz -1.6831 5 F :dyz -1.3499 6 F :fxxy 0.1986 7 F :fyyy 0.1986 8 F :fyzz 1.0715 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0016 -0.5080 0.7982 2 F :dxy 1.1886 0.9969 0.4051 3 F :fxyz -0.0925 -0.8216 -1.1639 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:05:27 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -194.6458653833227004 Iter. 1: Coupled cluster CC2 energy : -194.6458397003708285 Iter. 2: Coupled cluster CC2 energy : -194.6473254334171941 Iter. 3: Coupled cluster CC2 energy : -194.6474676975152533 Iter. 4: Coupled cluster CC2 energy : -194.6474467264898749 Iter. 5: Coupled cluster CC2 energy : -194.6474463459642266 Iter. 6: Coupled cluster CC2 energy : -194.6474469562567720 Iter. 7: Coupled cluster CC2 energy : -194.6474469973796886 Iter. 8: Coupled cluster CC2 energy : -194.6474469880972435 CC2 energy converged to within 0.10D-07 is -194.647446988097 Final 2-norm of the CC vector function: 6.45520534D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1266852920 Total MP2 energy: -194.6458653833 Total CC2 energy: -194.6474469881 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7779340678 21.1686628102 2 0.9390056158 25.5516425863 3 1.3265550255 36.0973984748 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.869512920250202 @@ 1 2 -193.708441372318845 @@ 1 3 -193.320891962586217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5604 % Double Excitation Contribution : 1.4396 % ||T1||/||T2|| : 8.2742 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 | 82 | | 0.701331 | | 7 7 | 1 1 | 89 | | -0.701329 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.039069 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.039068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198555 Printed all double excitations greater than 0.023997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6283 % Double Excitation Contribution : 2.3717 % ||T1||/||T2|| : 6.4159 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 | 82 | | 0.678767 | | 7 7 | 1 1 | 89 | | 0.678766 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043544 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.071123 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.043544 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.035470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197614 Printed all double excitations greater than 0.030801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5487 % Double Excitation Contribution : 9.4513 % ||T1||/||T2|| : 3.0953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | -0.927886 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 82 68 | 3389 | -0.087916 | | 7 5 7 5 | 1 1 1 2 | 89 68 | 3984 | -0.087917 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.160592 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.160597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.190314 Printed all double excitations greater than 0.061486 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7093907331 19.3035037946 2 0.7441485970 20.2493133828 3 1.2666683534 34.4677992319 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.938056254950538 @@ 1 2 -193.903298391079460 @@ 1 3 -193.380778634663557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5896 % Double Excitation Contribution (+/-): 0.2129 % / 0.1975 % ||T1||/||T2|| : 15.5786 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 | 82 | | 0.699590 | | 7 7 | 1 1 | 89 | | 0.699590 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.026706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199589 Printed all double excitations greater than 0.012812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5015 % Double Excitation Contribution (+/-): 0.1398 % / 0.3587 % ||T1||/||T2|| : 14.1282 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 | 82 | | 0.703993 | | 7 7 | 1 1 | 89 | | -0.703993 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.031112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7716 % Double Excitation Contribution (+/-): 0.3460 % / 0.8825 % ||T1||/||T2|| : 8.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.393089 | | 5 5 | 1 2 | 68 | | -0.890423 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | -0.026290 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | -0.039835 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | -0.026290 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | -0.039835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022167 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3337914344 9.0829269669 2 1.2475617651 33.9478825163 3 1.3684992361 37.2387585045 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.313655553716444 @@ 2 2 -193.399885222978810 @@ 2 3 -193.278947752001130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9319 % Double Excitation Contribution : 3.0681 % ||T1||/||T2|| : 5.6208 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 | 52 | | 0.982938 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.040956 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.095127 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.035196 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.080425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0667 % Double Excitation Contribution : 3.9333 % ||T1||/||T2|| : 4.9420 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 | 53 | | -0.976754 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.041179 | | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.081747 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.062586 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084976 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.051946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8939 % Double Excitation Contribution : 4.1061 % ||T1||/||T2|| : 4.8326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.972573 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.057207 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.079051 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | -0.074985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040527 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3153100617 8.5800232343 2 1.2086856990 32.8900109459 3 1.3531727240 36.8217028958 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.332136926394497 @@ 2 2 -193.438761289050035 @@ 2 3 -193.294274264074545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.3099 % / 0.6700 % ||T1||/||T2|| : 10.0524 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 | 52 | | 0.991573 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.041971 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034930 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.039863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0045 % Double Excitation Contribution (+/-): 0.3030 % / 0.6926 % ||T1||/||T2|| : 9.9723 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 | 53 | | 0.972588 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.024334 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.022716 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.021480 | | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.030172 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | 0.023372 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.030332 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.022418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6855 % Double Excitation Contribution (+/-): 0.3514 % / 0.9631 % ||T1||/||T2|| : 8.6645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.970478 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.025820 | | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.040500 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.029637 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.036959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022930 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3337913728 9.0829252916 2 1.2475618188 33.9478839774 3 1.3684991034 37.2387548938 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.313655615282016 @@ 3 2 -193.399885169286051 @@ 3 3 -193.278947884689757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9319 % Double Excitation Contribution : 3.0681 % ||T1||/||T2|| : 5.6208 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 | 55 | | 0.982938 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.040954 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.080426 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.095128 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.035196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196908 Printed all double excitations greater than 0.035032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.9479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0667 % Double Excitation Contribution : 3.9333 % ||T1||/||T2|| : 4.9420 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 | 56 | | -0.976754 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.062586 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.081747 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.041178 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.051943 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196027 Printed all double excitations greater than 0.039665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.2388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8940 % Double Excitation Contribution : 4.1060 % ||T1||/||T2|| : 4.8327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.972568 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.074982 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | -0.057207 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.079047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195851 Printed all double excitations greater than 0.040527 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3153099171 8.5800192991 2 1.2086858043 32.8900138107 3 1.3531725799 36.8216989739 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.332137071008503 @@ 3 2 -193.438761183768378 @@ 3 3 -193.294274408202625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0201 % Double Excitation Contribution (+/-): 0.3099 % / 0.6700 % ||T1||/||T2|| : 10.0523 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 | 55 | | 0.991573 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.039862 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.041971 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0045 % Double Excitation Contribution (+/-): 0.3030 % / 0.6926 % ||T1||/||T2|| : 9.9723 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 | 56 | | -0.972587 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.030332 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.030172 | | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.021478 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.024332 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022714 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | 0.023373 | | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.022419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.199002 Printed all double excitations greater than 0.019955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6856 % Double Excitation Contribution (+/-): 0.3514 % / 0.9630 % ||T1||/||T2|| : 8.6650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.970476 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.029636 | | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.036957 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | 0.025819 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.040498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022929 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7705086614 20.9666072213 2 0.7779338732 21.1686575131 3 1.3995565380 38.0838706788 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.876938326739690 @@ 4 2 -193.869513114915122 @@ 4 3 -193.247890450106866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3278 % Double Excitation Contribution : 1.6722 % ||T1||/||T2|| : 7.6683 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 | 37 | | -0.700262 | | 7 6 | 1 1 | 30 | | 0.700262 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035121 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035121 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035121 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0553 % Double Excitation Contribution : 1.9447 % ||T1||/||T2|| : 7.1008 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 | 37 | | 0.699531 | | 7 6 | 1 1 | 30 | | 0.699531 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.036014 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.041927 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.036014 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.041927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0325 % Double Excitation Contribution : 99.9675 % ||T1||/||T2|| : 0.0180 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 | 37 | | -0.012402 | | 7 6 | 1 1 | 30 | | -0.012402 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999816 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003606 Printed all double excitations greater than 0.199967 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7441485970 20.2493133827 2 0.7703491647 20.9622670970 3 1.3995538037 38.0837962763 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.903298391080170 @@ 4 2 -193.877097823378023 @@ 4 3 -193.247893184350090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5015 % Double Excitation Contribution (+/-): 0.1398 % / 0.3587 % ||T1||/||T2|| : 14.1282 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 | 37 | | 0.703993 | | 7 6 | 1 1 | 30 | | 0.703993 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.017016 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.017016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9959 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4091 % Double Excitation Contribution (+/-): 0.1454 % / 0.4455 % ||T1||/||T2|| : 12.9704 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 | 37 | | 0.704141 | | 7 6 | 1 1 | 30 | | -0.704141 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020626 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.020626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.015374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1278 % Double Excitation Contribution (+/-): 0.0003 % / 99.8719 % ||T1||/||T2|| : 0.0358 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 | 37 | | 0.024522 | | 7 6 | 1 1 | 30 | | -0.024522 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.999342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.007151 Printed all double excitations greater than 0.199872 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3297710949 8.9735279657 2 0.3648257620 9.9274139787 3 1.3447302997 36.5919728435 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.317675893157798 @@ 5 2 -194.282621226125912 @@ 5 3 -193.302716688412062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8121 % Double Excitation Contribution : 2.1879 % ||T1||/||T2|| : 6.6862 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 | 83 | | 0.698832 | | 3 7 | 1 1 | 90 | | -0.698830 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035452 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.061627 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.035451 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.061626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5069 % Double Excitation Contribution : 2.4931 % ||T1||/||T2|| : 6.2539 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 | 83 | | 0.697297 | | 3 7 | 1 1 | 90 | | 0.697296 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.049520 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.063383 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.049520 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.063383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197491 Printed all double excitations greater than 0.031579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9504 % Double Excitation Contribution : 5.0496 % ||T1||/||T2|| : 4.3363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.298990 | | 1 5 | 2 2 | 71 | | -0.256974 | | 5 1 | 1 3 | 29 | | -0.888489 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.057351 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.086011 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.086011 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.052649 | | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.059621 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.059622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.194885 Printed all double excitations greater than 0.044943 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** 3 1.37183929D+00 1.92943590D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.28655465 2 0.31364266 3 1.37183929 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01929436 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2865307084 7.7968971953 2 0.3136423308 8.5346419688 3 1.2818949187 34.8821351488 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.360916279657914 @@ 5 2 -194.333804657265262 @@ 5 3 -193.365552069425291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4062 % Double Excitation Contribution (+/-): 0.2043 % / 0.3895 % ||T1||/||T2|| : 12.9390 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 | 83 | | 0.702655 | | 3 7 | 1 1 | 90 | | 0.702654 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.020147 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.017271 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020495 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.017271 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020495 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.020147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.1856 % / 0.4721 % ||T1||/||T2|| : 12.2904 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 | 83 | | 0.703976 | | 3 7 | 1 1 | 90 | | -0.703976 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.023927 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020918 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.023927 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8668 % Double Excitation Contribution (+/-): 0.3547 % / 0.7784 % ||T1||/||T2|| : 9.3406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.633019 | | 5 1 | 1 3 | 29 | | 0.745181 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.027837 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.034023 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.027837 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.034023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021290 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914689431 10.6524118169 2 0.4782277268 13.0132384144 3 1.2838396014 34.9350526565 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.255978045001257 @@ 6 2 -194.169219261274549 @@ 6 3 -193.363607386739659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7811 % Double Excitation Contribution : 2.2189 % ||T1||/||T2|| : 6.6383 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 | 53 | | 0.941621 | | 1 6 | 2 1 | 54 | | -0.297759 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.068029 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.054104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2467 % Double Excitation Contribution : 2.7533 % ||T1||/||T2|| : 5.9430 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 | 53 | | 0.293868 | | 1 6 | 2 1 | 54 | | 0.939770 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.035179 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.079206 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.066756 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.033190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7194 % Double Excitation Contribution : 1.2806 % ||T1||/||T2|| : 8.7801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 55 | | -0.702343 | | 4 7 | 1 1 | 66 | | -0.702337 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 1 3 | 8 21 | 1928 | -0.005366 | | 5 2 1 1 | 5 7 2 3 | 19 21 | 1939 | -0.005366 | | 7 2 3 1 | 7 5 1 2 | 56 12 | 1112 | 0.006122 | | 1 2 5 1 | 11 5 1 2 | 67 12 | 1123 | 0.006122 | | 1 2 5 1 | 12 7 1 2 | 68 14 | 1316 | -0.006952 | | 1 2 5 1 | 10 7 2 2 | 79 14 | 1327 | -0.006951 | | 1 2 5 1 | 7 7 2 3 | 76 21 | 1996 | 0.005676 | | 2 2 6 1 | 5 7 1 3 | 87 21 | 2007 | 0.005676 | | 5 1 1 2 | 11 10 1 1 | 11 31 | 2891 | -0.010737 | | 5 1 1 2 | 3 10 3 1 | 31 31 | 2911 | 0.006843 | | 5 1 1 2 | 14 10 3 1 | 42 31 | 2922 | 0.006858 | | 1 1 5 2 | 12 10 1 1 | 68 31 | 2948 | 0.005646 | | 3 1 7 2 | 7 9 1 1 | 96 30 | 2880 | -0.013676 | | 5 4 1 3 | 7 2 1 1 | 7 36 | 3367 | -0.013675 | | 5 4 1 3 | 13 2 2 1 | 27 36 | 3387 | 0.006858 | | 5 4 1 3 | 10 2 3 1 | 38 36 | 3398 | 0.006842 | | 1 4 5 3 | 6 2 2 1 | 75 36 | 3435 | 0.005646 | | 3 4 7 3 | 3 1 1 1 | 92 35 | 3356 | -0.010737 | | 5 6 1 5 | 12 6 1 2 | 12 50 | 4716 | -0.009648 | | 5 6 1 5 | 9 6 2 2 | 23 50 | 4727 | -0.009648 | | 6 6 2 5 | 2 7 1 2 | 44 51 | 4844 | -0.007852 | | 7 6 3 5 | 3 7 1 2 | 52 51 | 4852 | 0.010311 | | 1 6 5 5 | 7 7 1 2 | 63 51 | 4863 | -0.010311 | | 1 6 5 5 | 4 7 2 2 | 73 51 | 4873 | -0.006683 | | 2 6 6 5 | 1 7 1 2 | 83 51 | 4883 | 0.009324 | | 3 6 7 5 | 5 7 1 2 | 94 51 | 4894 | -0.009324 | | 5 5 1 6 | 7 2 1 1 | 7 53 | 4999 | 0.004806 | | 5 5 1 6 | 9 8 2 1 | 23 59 | 5591 | -0.005323 | | 5 5 1 6 | 4 8 3 1 | 32 59 | 5600 | 0.005424 | | 5 5 1 6 | 4 9 1 1 | 4 60 | 5668 | -0.012965 | | 5 5 1 6 | 1 9 2 1 | 15 60 | 5679 | -0.008996 | | 5 5 1 6 | 7 9 3 1 | 35 60 | 5699 | 0.012349 | | 5 5 1 6 | 6 10 1 1 | 6 61 | 5766 | 0.004541 | | 5 5 1 6 | 7 10 1 1 | 7 61 | 5767 | 0.005159 | | 5 5 1 6 | 5 13 2 1 | 19 64 | 6067 | 0.005322 | | 5 5 1 6 | 11 13 3 1 | 39 64 | 6087 | 0.005425 | | 5 5 1 6 | 11 14 1 1 | 11 65 | 6155 | -0.012964 | | 5 5 1 6 | 3 14 3 1 | 31 65 | 6175 | 0.010690 | | 5 5 1 6 | 14 14 3 1 | 42 65 | 6186 | 0.012349 | | 6 5 2 6 | 4 9 1 1 | 46 60 | 5710 | 0.010689 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.016583 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.016599 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.010502 | | 1 5 5 6 | 7 8 1 1 | 63 59 | 5631 | 0.011818 | | 1 5 5 6 | 3 9 2 1 | 72 60 | 5736 | 0.012141 | | 1 5 5 6 | 5 10 2 1 | 74 61 | 5834 | -0.005758 | | 1 5 5 6 | 6 10 2 1 | 75 61 | 5835 | -0.005197 | | 1 5 5 6 | 1 13 1 1 | 57 64 | 6105 | 0.010515 | | 1 5 5 6 | 1 13 2 1 | 70 64 | 6118 | 0.011818 | | 1 5 5 6 | 10 14 2 1 | 79 65 | 6223 | 0.012141 | | 2 5 6 6 | 4 10 1 1 | 86 61 | 5846 | 0.005197 | | 3 5 7 6 | 3 1 1 1 | 92 52 | 4988 | 0.004806 | | 3 5 7 6 | 7 13 1 1 | 96 64 | 6144 | -0.008997 | | 5 8 1 7 | 2 1 1 1 | 2 66 | 6242 | -0.004541 | | 5 8 1 7 | 14 1 1 1 | 14 66 | 6254 | 0.005159 | | 5 8 1 7 | 12 1 3 1 | 40 66 | 6280 | -0.006917 | | 7 8 3 7 | 2 1 1 1 | 51 66 | 6291 | 0.006917 | | 1 8 5 7 | 2 1 2 1 | 71 66 | 6311 | -0.005313 | | 1 8 5 7 | 13 1 2 1 | 82 66 | 6322 | 0.005313 | | 6 5 1 5 | 2 10 1 2 | 2 77 | 11698 | 0.005685 | | 6 5 1 5 | 4 10 1 2 | 4 77 | 11700 | 0.007392 | | 6 5 1 5 | 2 10 2 2 | 9 77 | 11705 | 0.004628 | | 6 5 1 5 | 4 10 2 2 | 11 77 | 11707 | 0.007533 | | 5 5 2 5 | 10 10 1 2 | 31 77 | 11727 | 0.006402 | | 2 5 5 5 | 2 12 2 1 | 47 65 | 10927 | -0.006483 | | 2 5 5 5 | 1 9 2 2 | 46 76 | 11674 | 0.004922 | | 2 5 5 5 | 6 10 1 2 | 44 77 | 11740 | -0.010846 | | 2 5 5 5 | 1 10 2 2 | 46 77 | 11742 | -0.008122 | | 2 5 5 5 | 6 10 2 2 | 51 77 | 11747 | -0.009301 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.009433 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.009428 | | 1 5 6 5 | 5 9 1 2 | 57 76 | 11685 | -0.009774 | | 1 5 6 5 | 6 9 1 2 | 58 76 | 11686 | 0.004605 | | 1 5 6 5 | 7 9 1 2 | 59 76 | 11687 | 0.009846 | | 1 5 6 5 | 9 9 1 2 | 61 76 | 11689 | 0.004891 | | 1 5 6 5 | 1 10 1 2 | 53 77 | 11749 | -0.005344 | | 1 5 6 5 | 2 10 1 2 | 54 77 | 11750 | -0.004637 | | 6 6 1 6 | 2 2 3 1 | 16 83 | 12120 | -0.005152 | | 5 6 2 6 | 2 2 1 1 | 23 83 | 12127 | -0.004665 | | 6 7 1 7 | 3 4 1 1 | 3 92 | 12719 | -0.004922 | | 6 7 1 7 | 7 4 2 1 | 14 92 | 12730 | -0.009774 | | 6 7 1 7 | 1 4 3 1 | 15 92 | 12731 | 0.004606 | | 6 7 1 7 | 2 4 3 1 | 16 92 | 12732 | -0.009845 | | 6 7 1 7 | 4 4 3 1 | 18 92 | 12734 | 0.004892 | | 6 7 1 7 | 1 5 1 1 | 1 93 | 12785 | -0.009302 | | 6 7 1 7 | 3 5 1 1 | 3 93 | 12787 | -0.005344 | | 6 7 1 7 | 1 5 2 1 | 8 93 | 12792 | -0.010847 | | 6 7 1 7 | 3 5 2 1 | 10 93 | 12794 | -0.008122 | | 6 7 1 7 | 4 5 2 1 | 11 93 | 12795 | 0.004637 | | 5 7 2 7 | 6 4 1 1 | 27 92 | 12743 | 0.004628 | | 5 7 2 7 | 8 4 1 1 | 29 92 | 12745 | 0.007533 | | 5 7 2 7 | 13 4 1 1 | 34 92 | 12750 | 0.005685 | | 5 7 2 7 | 7 6 1 1 | 28 94 | 12880 | -0.004665 | | 5 7 2 7 | 14 6 1 1 | 35 94 | 12887 | -0.005152 | | 8 7 3 7 | 1 4 1 1 | 36 92 | 12752 | 0.007392 | | 1 7 6 7 | 4 4 1 1 | 56 92 | 12772 | 0.006402 | | 7 7 1 6 | 6 1 2 1 | 13 30 | 14973 | -0.006483 | | 7 7 1 6 | 1 7 3 1 | 15 36 | 15383 | 0.009432 | | 8 7 2 6 | 1 7 1 1 | 22 36 | 15390 | 0.009449 | | 5 7 3 6 | 1 5 1 1 | 25 34 | 15257 | -0.004637 | | 1 7 7 6 | 9 4 1 1 | 64 33 | 15228 | -0.004922 | | 1 7 7 6 | 12 4 1 1 | 67 33 | 15231 | -0.009845 | | 7 6 1 7 | 7 1 1 1 | 7 37 | 15443 | -0.004922 | | 7 6 1 7 | 3 1 2 1 | 10 37 | 15446 | -0.009845 | | 5 6 3 7 | 12 1 1 1 | 36 37 | 15472 | -0.004637 | | 8 7 1 5 | 1 6 3 1 | 7 43 | 17725 | -0.006683 | | 8 7 1 5 | 3 3 3 2 | 9 47 | 17899 | 0.005322 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.016660 | | 8 7 1 5 | 1 4 3 2 | 7 48 | 17940 | 0.010515 | | 8 7 1 5 | 3 4 3 2 | 9 48 | 17942 | 0.005830 | | 7 7 2 5 | 5 6 1 1 | 14 43 | 17732 | -0.009324 | | 7 7 2 5 | 6 7 1 2 | 15 51 | 18077 | -0.004541 | | 7 7 2 5 | 7 7 1 2 | 16 51 | 18078 | 0.005653 | | 6 7 3 5 | 5 5 1 1 | 21 42 | 17696 | -0.007852 | | 6 7 3 5 | 4 6 1 1 | 20 43 | 17738 | -0.009324 | | 4 7 5 5 | 1 5 2 1 | 27 42 | 17702 | -0.010311 | | 4 7 5 5 | 2 6 2 2 | 28 50 | 18047 | 0.006856 | | 3 7 6 5 | 3 5 1 1 | 32 42 | 17707 | -0.010311 | | 8 8 1 6 | 2 1 2 1 | 5 52 | 18110 | -0.006917 | | 7 8 2 6 | 1 1 1 1 | 10 52 | 18115 | -0.006917 | | 3 8 6 6 | 6 1 1 1 | 35 52 | 18140 | -0.005313 | | 2 8 7 6 | 5 1 1 1 | 41 52 | 18146 | -0.005313 | | 8 5 1 7 | 3 5 2 1 | 6 59 | 18412 | 0.005830 | | 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | -0.016606 | | 8 5 1 7 | 1 10 1 1 | 1 64 | 18622 | 0.005197 | | 7 5 2 7 | 3 4 1 1 | 12 58 | 18375 | 0.005322 | | 7 5 2 7 | 1 5 1 1 | 10 59 | 18416 | 0.010511 | | 7 5 2 7 | 4 8 1 1 | 13 62 | 18548 | 0.005652 | | 6 5 3 7 | 2 8 1 1 | 18 62 | 18553 | -0.004541 | | 4 5 5 7 | 3 7 1 1 | 26 61 | 18518 | 0.006856 | | 2 5 7 7 | 2 9 1 1 | 38 63 | 18616 | 0.005197 | | 2 5 7 7 | 7 9 1 1 | 43 63 | 18621 | -0.005758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.004526 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3648887480 9.9291279167 2 0.4699587848 12.7882290571 3 1.2502701401 34.0215811474 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.282558240062343 @@ 6 2 -194.177488203259344 @@ 6 3 -193.397176848038896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3177 % Double Excitation Contribution (+/-): 0.2139 % / 0.4684 % ||T1||/||T2|| : 12.0648 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 | 53 | | 0.966741 | | 1 6 | 2 1 | 54 | | -0.230699 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.029135 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022569 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.027420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.016520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1323 % Double Excitation Contribution (+/-): 0.2629 % / 0.6048 % ||T1||/||T2|| : 10.6884 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 | 53 | | 0.228555 | | 1 6 | 2 1 | 54 | | 0.967027 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.036577 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029815 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.033848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5709 % Double Excitation Contribution (+/-): 0.1229 % / 0.3062 % ||T1||/||T2|| : 15.2339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 55 | | 0.681660 | | 2 5 | 1 2 | 46 | | -0.251118 | | 4 7 | 1 1 | 66 | | -0.681761 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 7 5 1 2 | 56 12 | (-) 1112 | -0.002898 | | 1 2 5 1 | 11 5 1 2 | 67 12 | (-) 1123 | 0.002899 | | 1 2 5 1 | 12 7 1 2 | 68 14 | (-) 1316 | 0.003342 | | 1 2 5 1 | 10 7 2 2 | 79 14 | (-) 1327 | -0.003343 | | 1 2 5 1 | 7 7 2 3 | 76 21 | (-) 1996 | -0.002712 | | 2 2 6 1 | 5 7 1 3 | 87 21 | (-) 2007 | 0.002713 | | 5 1 1 2 | 11 10 1 1 | 11 31 | (-) 2891 | -0.005156 | | 5 1 1 2 | 3 10 3 1 | 31 31 | (-) 2911 | -0.003170 | | 5 1 1 2 | 14 10 3 1 | 42 31 | (+) 2922 | 0.002716 | | 5 1 1 2 | 14 10 3 1 | 42 31 | (-) 2922 | 0.003218 | | 1 1 5 2 | 12 10 1 1 | 68 31 | (-) 2948 | -0.002745 | | 2 1 6 2 | 5 9 1 1 | 87 30 | (+) 2871 | -0.002682 | | 2 1 6 2 | 5 9 1 1 | 87 30 | (-) 2871 | -0.003484 | | 3 1 7 2 | 7 9 1 1 | 96 30 | (-) 2880 | 0.006607 | | 5 4 1 3 | 7 2 1 1 | 7 36 | (-) 3367 | -0.006602 | | 5 4 1 3 | 13 2 2 1 | 27 36 | (-) 3387 | -0.003228 | | 5 4 1 3 | 10 2 3 1 | 38 36 | (+) 3398 | 0.002929 | | 5 4 1 3 | 10 2 3 1 | 38 36 | (-) 3398 | 0.003181 | | 1 4 5 3 | 6 2 2 1 | 75 36 | (-) 3435 | 0.002720 | | 2 4 6 3 | 1 1 1 1 | 83 35 | (+) 3347 | -0.002691 | | 2 4 6 3 | 1 1 1 1 | 83 35 | (-) 3347 | -0.003492 | | 3 4 7 3 | 3 1 1 1 | 92 35 | (+) 3356 | 0.004401 | | 3 4 7 3 | 3 1 1 1 | 92 35 | (-) 3356 | 0.005149 | | 5 6 1 5 | 3 6 1 2 | 3 50 | (-) 4707 | -0.003029 | | 5 6 1 5 | 12 6 1 2 | 12 50 | (-) 4716 | 0.003350 | | 5 6 1 5 | 9 6 2 2 | 23 50 | (-) 4727 | -0.003351 | | 6 6 2 5 | 1 6 1 2 | 43 50 | (-) 4747 | -0.003596 | | 6 6 2 5 | 2 7 1 2 | 44 51 | (-) 4844 | -0.003578 | | 7 6 3 5 | 5 6 1 2 | 54 50 | (-) 4758 | 0.003596 | | 7 6 3 5 | 1 7 1 2 | 50 51 | (+) 4850 | -0.004519 | | 7 6 3 5 | 2 7 1 2 | 51 51 | (+) 4851 | 0.002959 | | 1 6 5 5 | 7 7 1 2 | 63 51 | (-) 4863 | -0.004709 | | 1 6 5 5 | 4 7 2 2 | 73 51 | (-) 4873 | -0.003093 | | 1 6 5 5 | 12 7 2 2 | 81 51 | (+) 4881 | 0.003308 | | 1 6 5 5 | 13 7 2 2 | 82 51 | (+) 4882 | -0.003844 | | 1 6 5 5 | 13 7 2 2 | 82 51 | (-) 4882 | 0.004169 | | 2 6 6 5 | 1 7 1 2 | 83 51 | (-) 4883 | 0.003836 | | 3 6 7 5 | 5 7 1 2 | 94 51 | (-) 4894 | -0.004158 | | 5 5 1 6 | 10 1 2 1 | 24 52 | (+) 4920 | -0.002634 | | 5 5 1 6 | 4 9 1 1 | 4 60 | (+) 5668 | 0.004228 | | 5 5 1 6 | 4 9 1 1 | 4 60 | (-) 5668 | 0.004723 | | 5 5 1 6 | 1 9 2 1 | 15 60 | (-) 5679 | -0.004234 | | 5 5 1 6 | 7 9 3 1 | 35 60 | (-) 5699 | -0.004699 | | 5 5 1 6 | 7 10 1 1 | 7 61 | (-) 5767 | 0.002864 | | 5 5 1 6 | 5 13 2 1 | 19 64 | (-) 6067 | -0.003360 | | 5 5 1 6 | 11 14 1 1 | 11 65 | (-) 6155 | -0.004784 | | 5 5 1 6 | 3 14 3 1 | 31 65 | (-) 6175 | -0.005085 | | 5 5 1 6 | 14 14 3 1 | 42 65 | (-) 6186 | 0.004643 | | 6 5 2 6 | 4 9 1 1 | 46 60 | (+) 5710 | 0.004938 | | 6 5 2 6 | 4 9 1 1 | 46 60 | (-) 5710 | 0.005143 | | 6 5 2 6 | 2 10 1 1 | 44 61 | (-) 5804 | -0.003332 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.006046 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.009927 | | 1 5 5 6 | 7 8 1 1 | 63 59 | (-) 5631 | -0.003460 | | 1 5 5 6 | 5 8 2 1 | 74 59 | (-) 5642 | 0.004585 | | 1 5 5 6 | 1 13 1 1 | 57 64 | (-) 6105 | -0.005149 | | 1 5 5 6 | 12 14 1 1 | 68 65 | (+) 6212 | -0.004191 | | 2 5 6 6 | 4 10 1 1 | 86 61 | (+) 5846 | -0.004018 | | 2 5 6 6 | 5 13 1 1 | 87 64 | (+) 6135 | -0.003386 | | 2 5 6 6 | 5 13 1 1 | 87 64 | (-) 6135 | -0.004940 | | 3 5 7 6 | 2 8 1 1 | 91 59 | (+) 5659 | -0.003314 | | 3 5 7 6 | 2 8 1 1 | 91 59 | (-) 5659 | -0.004942 | | 3 5 7 6 | 7 13 1 1 | 96 64 | (+) 6144 | 0.004720 | | 3 5 7 6 | 7 13 1 1 | 96 64 | (-) 6144 | 0.004294 | | 5 8 1 7 | 14 1 1 1 | 14 66 | (-) 6254 | -0.002923 | | 5 8 1 7 | 12 1 3 1 | 40 66 | (-) 6280 | 0.003334 | | 2 1 5 1 | 5 9 2 3 | 50 35 | (+) 8890 | 0.002923 | | 6 5 1 5 | 4 11 3 1 | 18 64 | (-) 10830 | 0.005362 | | 6 5 1 5 | 5 12 1 1 | 5 65 | (+) 10885 | -0.004895 | | 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | 0.008334 | | 6 5 1 5 | 5 12 2 1 | 12 65 | (+) 10892 | -0.005598 | | 6 5 1 5 | 5 12 2 1 | 12 65 | (-) 10892 | 0.007762 | | 6 5 1 5 | 2 10 1 2 | 2 77 | (-) 11698 | 0.003883 | | 6 5 1 5 | 4 10 1 2 | 4 77 | (-) 11700 | 0.003580 | | 6 5 1 5 | 4 10 2 2 | 11 77 | (-) 11707 | 0.003618 | | 2 5 5 5 | 2 12 2 1 | 47 65 | (-) 10927 | 0.003153 | | 2 5 5 5 | 6 10 1 2 | 44 77 | (-) 11740 | -0.008119 | | 2 5 5 5 | 6 10 2 2 | 51 77 | (+) 11747 | 0.003067 | | 2 5 5 5 | 6 10 2 2 | 51 77 | (-) 11747 | -0.004476 | | 1 5 6 5 | 7 11 1 1 | 59 64 | (-) 10871 | 0.003205 | | 1 5 6 5 | 8 11 1 1 | 60 64 | (-) 10872 | -0.002965 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.005466 | | 1 5 6 5 | 5 9 1 2 | 57 76 | (+) 11685 | 0.002930 | | 1 5 6 5 | 5 9 1 2 | 57 76 | (-) 11685 | -0.004579 | | 6 7 1 7 | 7 4 2 1 | 14 92 | (+) 12730 | -0.002930 | | 6 7 1 7 | 7 4 2 1 | 14 92 | (-) 12730 | 0.004580 | | 6 7 1 7 | 2 4 3 1 | 16 92 | (-) 12732 | 0.004736 | | 6 7 1 7 | 1 5 1 1 | 1 93 | (-) 12785 | 0.004522 | | 6 7 1 7 | 1 5 2 1 | 8 93 | (-) 12792 | 0.008074 | | 5 7 2 7 | 6 4 1 1 | 27 92 | (-) 12743 | -0.003431 | | 5 7 2 7 | 8 4 1 1 | 29 92 | (-) 12745 | -0.003673 | | 5 7 2 7 | 13 4 1 1 | 34 92 | (-) 12750 | -0.002683 | | 5 7 2 7 | 14 4 1 1 | 35 92 | (+) 12751 | 0.004228 | | 8 7 3 7 | 1 4 1 1 | 36 92 | (-) 12752 | -0.003527 | | 5 2 3 3 | 11 2 1 1 | 35 18 | (+) 14179 | 0.002721 | | 7 7 1 6 | 6 1 2 1 | 13 30 | (-) 14973 | -0.003154 | | 7 7 1 6 | 3 5 2 1 | 10 34 | (+) 15242 | 0.004722 | | 7 7 1 6 | 4 5 2 1 | 11 34 | (+) 15243 | -0.004192 | | 7 7 1 6 | 1 7 3 1 | 15 36 | (-) 15383 | -0.004437 | | 5 7 3 6 | 5 5 1 1 | 29 34 | (+) 15261 | 0.003068 | | 5 7 3 6 | 5 5 1 1 | 29 34 | (-) 15261 | 0.002879 | | 7 6 1 7 | 3 1 2 1 | 10 37 | (-) 15446 | -0.004736 | | 5 6 3 7 | 9 1 1 1 | 33 37 | (-) 15469 | -0.002833 | | 3 1 6 3 | 6 2 1 1 | 35 26 | (+) 17022 | 0.004402 | | 8 7 1 5 | 1 6 3 1 | 7 43 | (-) 17725 | 0.003093 | | 8 7 1 5 | 3 3 3 2 | 9 47 | (-) 17899 | 0.002788 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.008302 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.007141 | | 8 7 1 5 | 1 4 3 2 | 7 48 | (+) 17940 | -0.004636 | | 8 7 1 5 | 1 4 3 2 | 7 48 | (-) 17940 | 0.005306 | | 8 7 1 5 | 3 4 3 2 | 9 48 | (-) 17942 | 0.002981 | | 7 7 2 5 | 5 6 1 1 | 14 43 | (-) 17732 | 0.003836 | | 7 7 2 5 | 6 7 1 2 | 15 51 | (+) 18077 | 0.003263 | | 7 7 2 5 | 7 7 1 2 | 16 51 | (-) 18078 | 0.002633 | | 6 7 3 5 | 5 5 1 1 | 21 42 | (-) 17696 | 0.003579 | | 6 7 3 5 | 2 6 1 1 | 18 43 | (+) 17736 | -0.003309 | | 6 7 3 5 | 3 6 1 1 | 19 43 | (+) 17737 | 0.003845 | | 6 7 3 5 | 3 6 1 1 | 19 43 | (-) 17737 | -0.004170 | | 6 7 3 5 | 4 6 1 1 | 20 43 | (-) 17738 | 0.004159 | | 4 7 5 5 | 2 6 2 2 | 28 50 | (-) 18047 | 0.002959 | | 3 7 6 5 | 1 5 1 1 | 30 42 | (+) 17705 | 0.004520 | | 3 7 6 5 | 2 5 1 1 | 31 42 | (+) 17706 | -0.002960 | | 3 7 6 5 | 3 5 1 1 | 32 42 | (+) 17707 | -0.005384 | | 3 7 6 5 | 3 5 1 1 | 32 42 | (-) 17707 | 0.004709 | | 3 7 6 5 | 4 5 1 1 | 33 42 | (+) 17708 | -0.002634 | | 3 7 6 5 | 5 5 1 2 | 34 49 | (+) 18010 | 0.004938 | | 8 8 1 6 | 2 1 2 1 | 5 52 | (-) 18110 | -0.003333 | | 2 8 7 6 | 5 1 1 1 | 41 52 | (+) 18146 | 0.004018 | | 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | 0.011032 | | 8 5 1 7 | 2 9 3 1 | 8 63 | (-) 18586 | -0.003334 | | 4 5 5 7 | 3 7 1 1 | 26 61 | (-) 18518 | -0.002920 | | 2 5 7 7 | 6 4 1 1 | 42 58 | (-) 18405 | 0.002633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199570 Printed all double excitations greater than 0.002620 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914688732 10.6524099144 2 0.4782280693 13.0132477328 3 1.2838395468 34.9350511724 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.255978114913717 @@ 7 2 -194.169218918830836 @@ 7 3 -193.363607441279839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7811 % Double Excitation Contribution : 2.2189 % ||T1||/||T2|| : 6.6383 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 | 56 | | 0.941621 | | 1 7 | 2 1 | 57 | | -0.297758 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.054104 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.068029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197769 Printed all double excitations greater than 0.029792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2467 % Double Excitation Contribution : 2.7533 % ||T1||/||T2|| : 5.9430 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 | 56 | | 0.293869 | | 1 7 | 2 1 | 57 | | 0.939770 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.035179 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.033190 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.066757 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.079207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.197227 Printed all double excitations greater than 0.033186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7197 % Double Excitation Contribution : 1.2803 % ||T1||/||T2|| : 8.7811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 58 | | 0.702343 | | 4 6 | 1 1 | 53 | | -0.702338 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.005366 | | 5 3 1 1 | 11 7 1 3 | 11 21 | 1931 | 0.005366 | | 7 3 3 1 | 5 5 1 2 | 54 12 | 1110 | 0.006122 | | 1 3 5 1 | 3 5 1 2 | 59 12 | 1115 | -0.006122 | | 1 3 5 1 | 10 7 1 2 | 66 14 | 1314 | -0.006951 | | 1 3 5 1 | 2 7 2 2 | 71 14 | 1319 | 0.006952 | | 1 3 5 1 | 5 7 2 3 | 74 21 | 1994 | 0.005676 | | 1 3 5 1 | 10 7 2 3 | 79 21 | 1999 | -0.005676 | | 5 1 1 3 | 3 7 1 1 | 3 31 | 2883 | 0.010737 | | 5 1 1 3 | 14 7 2 1 | 28 31 | 2908 | 0.006842 | | 5 1 1 3 | 6 7 3 1 | 34 31 | 2914 | -0.006858 | | 5 1 1 3 | 10 12 2 1 | 24 36 | 3384 | 0.006858 | | 5 1 1 3 | 2 12 3 1 | 30 36 | 3390 | -0.006843 | | 1 1 5 3 | 10 7 1 1 | 66 31 | 2946 | 0.005646 | | 1 1 5 3 | 11 12 1 1 | 67 36 | 3427 | -0.005646 | | 3 1 7 3 | 5 6 1 1 | 94 30 | 2878 | -0.013676 | | 3 1 7 3 | 1 11 1 1 | 90 35 | 3354 | -0.010737 | | 3 1 7 3 | 6 11 1 1 | 95 35 | 3359 | 0.013676 | | 5 7 1 5 | 10 6 1 2 | 10 50 | 4714 | -0.009648 | | 5 7 1 5 | 1 6 2 2 | 15 50 | 4719 | 0.009648 | | 6 7 2 5 | 2 7 1 2 | 44 51 | 4844 | 0.007852 | | 7 7 3 5 | 1 7 1 2 | 50 51 | 4850 | 0.010311 | | 7 7 3 5 | 6 7 1 2 | 55 51 | 4855 | 0.010311 | | 1 7 5 5 | 4 7 2 2 | 73 51 | 4873 | 0.006683 | | 1 7 5 5 | 11 7 2 2 | 80 51 | 4880 | 0.009324 | | 2 7 6 5 | 4 7 1 2 | 86 51 | 4886 | 0.009324 | | 3 8 7 6 | 1 1 1 1 | 90 52 | 4986 | 0.004806 | | 3 8 7 6 | 6 1 1 1 | 95 52 | 4991 | -0.004806 | | 5 5 1 7 | 9 5 2 1 | 23 59 | 5591 | 0.005322 | | 5 5 1 7 | 2 5 3 1 | 30 59 | 5598 | 0.005425 | | 5 5 1 7 | 2 6 1 1 | 2 60 | 5666 | -0.012964 | | 5 5 1 7 | 7 6 1 1 | 7 60 | 5671 | 0.008997 | | 5 5 1 7 | 4 6 3 1 | 32 60 | 5696 | 0.012349 | | 5 5 1 7 | 10 6 3 1 | 38 60 | 5702 | -0.010690 | | 5 5 1 7 | 4 7 1 1 | 4 61 | 5764 | 0.005159 | | 5 5 1 7 | 9 7 1 1 | 9 61 | 5769 | -0.004541 | | 5 5 1 7 | 14 7 3 1 | 42 61 | 5802 | 0.006917 | | 5 5 1 7 | 5 10 2 1 | 19 64 | 6067 | -0.005321 | | 5 5 1 7 | 3 10 3 1 | 31 64 | 6079 | -0.005425 | | 5 5 1 7 | 3 11 1 1 | 3 65 | 6147 | 0.012964 | | 5 5 1 7 | 14 11 2 1 | 28 65 | 6172 | 0.010690 | | 5 5 1 7 | 6 11 3 1 | 34 65 | 6178 | -0.012350 | | 5 5 1 7 | 5 12 1 1 | 5 66 | 6245 | 0.004541 | | 5 5 1 7 | 6 12 1 1 | 6 66 | 6246 | -0.005159 | | 6 5 2 7 | 5 7 1 1 | 47 61 | 5807 | 0.006917 | | 1 5 5 7 | 4 5 1 1 | 60 59 | 5628 | 0.011818 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.016600 | | 1 5 5 7 | 8 5 1 1 | 64 59 | 5632 | 0.010510 | | 1 5 5 7 | 1 6 2 1 | 70 60 | 5734 | 0.012141 | | 1 5 5 7 | 3 7 2 1 | 72 61 | 5832 | 0.005313 | | 1 5 5 7 | 9 7 2 1 | 78 61 | 5838 | 0.005313 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.016597 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.010511 | | 1 5 5 7 | 6 10 1 1 | 62 64 | 6110 | -0.011817 | | 1 5 5 7 | 2 11 2 1 | 71 65 | 6215 | -0.012141 | | 1 5 5 7 | 12 12 1 1 | 68 66 | 6308 | 0.005197 | | 1 5 5 7 | 4 12 2 1 | 73 66 | 6313 | -0.005758 | | 1 5 5 7 | 5 12 2 1 | 74 66 | 6314 | 0.005196 | | 3 5 7 7 | 5 10 1 1 | 94 64 | 6142 | -0.008997 | | 6 7 1 6 | 6 1 2 1 | 13 30 | 8513 | -0.006483 | | 6 7 1 6 | 7 6 2 1 | 14 35 | 8854 | 0.004922 | | 6 7 1 6 | 3 6 3 1 | 17 35 | 8857 | 0.009845 | | 5 7 2 6 | 1 5 1 1 | 22 34 | 8794 | 0.009442 | | 5 7 2 6 | 8 5 1 1 | 29 34 | 8801 | 0.009433 | | 2 7 5 6 | 5 6 2 1 | 50 35 | 8890 | 0.004637 | | 6 6 1 7 | 4 6 2 1 | 11 42 | 9327 | -0.004922 | | 6 6 1 7 | 7 6 2 1 | 14 42 | 9330 | -0.009846 | | 2 6 5 7 | 2 6 2 1 | 47 42 | 9363 | -0.004637 | | 7 5 1 5 | 3 7 1 2 | 3 74 | 14419 | -0.009773 | | 7 5 1 5 | 4 7 1 2 | 4 74 | 14420 | 0.004605 | | 7 5 1 5 | 5 7 1 2 | 5 74 | 14421 | 0.009845 | | 7 5 1 5 | 7 7 1 2 | 7 74 | 14423 | 0.004891 | | 7 5 1 5 | 2 7 3 2 | 16 74 | 14432 | 0.005685 | | 7 5 1 5 | 4 7 3 2 | 18 74 | 14434 | 0.007392 | | 7 5 1 5 | 3 9 3 2 | 17 76 | 14569 | -0.005152 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.009434 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.009434 | | 7 5 1 5 | 2 14 1 2 | 2 81 | 14894 | 0.009774 | | 7 5 1 5 | 3 14 1 2 | 3 81 | 14895 | -0.004605 | | 7 5 1 5 | 4 14 1 2 | 4 81 | 14896 | 0.009845 | | 7 5 1 5 | 6 14 1 2 | 6 81 | 14898 | -0.004892 | | 7 5 1 5 | 1 14 3 2 | 15 81 | 14907 | -0.004629 | | 7 5 1 5 | 3 14 3 2 | 17 81 | 14909 | -0.007533 | | 8 5 2 5 | 2 7 1 2 | 23 74 | 14439 | 0.004629 | | 8 5 2 5 | 3 9 1 2 | 24 76 | 14576 | -0.004665 | | 8 5 2 5 | 1 14 1 2 | 22 81 | 14914 | -0.005685 | | 8 5 2 5 | 3 14 1 2 | 24 81 | 14916 | -0.007392 | | 5 5 3 5 | 1 7 1 2 | 25 74 | 14441 | 0.007533 | | 3 5 5 5 | 2 12 2 1 | 47 65 | 13851 | 0.006483 | | 3 5 5 5 | 7 7 1 2 | 45 74 | 14461 | 0.006402 | | 3 5 5 5 | 6 14 1 2 | 44 81 | 14936 | -0.006402 | | 1 5 7 5 | 5 6 1 2 | 60 73 | 14408 | 0.004922 | | 1 5 7 5 | 3 7 1 2 | 58 74 | 14474 | -0.010847 | | 1 5 7 5 | 5 7 1 2 | 60 74 | 14476 | -0.008122 | | 1 5 7 5 | 6 7 1 2 | 61 74 | 14477 | 0.004637 | | 1 5 7 5 | 10 7 1 2 | 65 74 | 14481 | -0.009301 | | 1 5 7 5 | 12 7 1 2 | 67 74 | 14483 | -0.005344 | | 1 5 7 5 | 4 13 1 2 | 59 80 | 14883 | 0.004922 | | 1 5 7 5 | 2 14 1 2 | 57 81 | 14949 | 0.009302 | | 1 5 7 5 | 4 14 1 2 | 59 81 | 14951 | 0.005344 | | 1 5 7 5 | 5 14 1 2 | 60 81 | 14952 | 0.004637 | | 1 5 7 5 | 9 14 1 2 | 64 81 | 14956 | 0.010848 | | 1 5 7 5 | 11 14 1 2 | 66 81 | 14958 | 0.008122 | | 5 6 3 6 | 5 6 1 1 | 29 87 | 15329 | 0.004665 | | 5 6 3 6 | 12 6 1 1 | 36 87 | 15336 | 0.005152 | | 8 6 1 5 | 1 6 3 1 | 7 43 | 17725 | -0.006683 | | 8 6 1 5 | 3 3 3 2 | 9 47 | 17899 | 0.005322 | | 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.016588 | | 8 6 1 5 | 1 4 2 2 | 4 48 | 17937 | 0.010510 | | 7 6 2 5 | 3 7 1 2 | 12 51 | 18074 | -0.004541 | | 6 6 3 5 | 5 5 1 1 | 21 42 | 17696 | -0.007852 | | 6 6 3 5 | 1 6 1 1 | 17 43 | 17735 | 0.009324 | | 6 6 3 5 | 1 4 1 2 | 17 48 | 17950 | 0.005830 | | 4 6 5 5 | 3 5 2 1 | 29 42 | 17704 | 0.010311 | | 4 6 5 5 | 2 6 2 1 | 28 43 | 17746 | -0.009324 | | 4 6 5 5 | 1 7 1 2 | 24 51 | 18086 | 0.005653 | | 3 6 6 5 | 7 6 1 2 | 36 50 | 18055 | 0.006856 | | 2 6 7 5 | 4 5 1 1 | 40 42 | 17715 | -0.010311 | | 8 5 1 6 | 3 2 2 1 | 6 53 | 18154 | 0.005197 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.016573 | | 8 5 1 6 | 1 8 3 1 | 7 59 | 18413 | 0.010510 | | 8 5 1 6 | 3 8 3 1 | 9 59 | 18415 | -0.005831 | | 8 5 1 6 | 3 13 3 1 | 9 64 | 18630 | -0.005313 | | 7 5 2 6 | 3 7 1 1 | 12 58 | 18375 | 0.005323 | | 7 5 2 6 | 6 11 1 1 | 15 62 | 18550 | -0.004541 | | 7 5 2 6 | 7 11 1 1 | 16 62 | 18551 | -0.005653 | | 7 5 2 6 | 1 12 1 1 | 10 63 | 18588 | 0.006917 | | 6 5 3 6 | 5 12 1 1 | 21 63 | 18599 | -0.006917 | | 4 5 5 6 | 2 10 2 1 | 28 61 | 18520 | -0.006856 | | 2 5 7 6 | 1 1 1 1 | 37 52 | 18142 | -0.005758 | | 2 5 7 6 | 2 1 1 1 | 38 52 | 18143 | -0.005197 | | 2 5 7 6 | 5 12 1 1 | 41 63 | 18619 | 0.005313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.004526 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3648887955 9.9291292089 2 0.4699587033 12.7882268384 3 1.2502698930 34.0215744242 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.282558192574186 @@ 7 2 -194.177488284795174 @@ 7 3 -193.397177095111857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3177 % Double Excitation Contribution (+/-): 0.2139 % / 0.4685 % ||T1||/||T2|| : 12.0646 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 | 56 | | 0.966741 | | 1 7 | 2 1 | 57 | | -0.230696 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022572 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.027423 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.029138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1323 % Double Excitation Contribution (+/-): 0.2629 % / 0.6048 % ||T1||/||T2|| : 10.6884 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 | 56 | | 0.228551 | | 1 7 | 2 1 | 57 | | 0.967028 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029815 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.033847 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.036576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5710 % Double Excitation Contribution (+/-): 0.1229 % / 0.3061 % ||T1||/||T2|| : 15.2353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 58 | | -0.681716 | | 3 5 | 1 2 | 46 | | -0.251090 | | 4 6 | 1 1 | 53 | | -0.681716 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 5 5 1 2 | 54 12 | (-) 1110 | 0.002899 | | 1 3 5 1 | 3 5 1 2 | 59 12 | (-) 1115 | 0.002899 | | 1 3 5 1 | 10 7 1 2 | 66 14 | (-) 1314 | -0.003342 | | 1 3 5 1 | 2 7 2 2 | 71 14 | (-) 1319 | -0.003342 | | 1 3 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | 0.002712 | | 1 3 5 1 | 10 7 2 3 | 79 21 | (-) 1999 | 0.002712 | | 5 1 1 3 | 3 7 1 1 | 3 31 | (-) 2883 | -0.005150 | | 5 1 1 3 | 14 7 2 1 | 28 31 | (+) 2908 | 0.002928 | | 5 1 1 3 | 14 7 2 1 | 28 31 | (-) 2908 | 0.003180 | | 5 1 1 3 | 6 7 3 1 | 34 31 | (-) 2914 | 0.003228 | | 5 1 1 3 | 10 12 2 1 | 24 36 | (+) 3384 | 0.002716 | | 5 1 1 3 | 10 12 2 1 | 24 36 | (-) 3384 | 0.003218 | | 5 1 1 3 | 2 12 3 1 | 30 36 | (-) 3390 | 0.003170 | | 1 1 5 3 | 10 7 1 1 | 66 31 | (-) 2946 | 0.002720 | | 1 1 5 3 | 11 12 1 1 | 67 36 | (-) 3427 | 0.002746 | | 2 1 6 3 | 5 6 1 1 | 87 30 | (+) 2871 | -0.002691 | | 2 1 6 3 | 5 6 1 1 | 87 30 | (-) 2871 | -0.003491 | | 2 1 6 3 | 1 11 1 1 | 83 35 | (+) 3347 | -0.002682 | | 2 1 6 3 | 1 11 1 1 | 83 35 | (-) 3347 | -0.003483 | | 3 1 7 3 | 5 6 1 1 | 94 30 | (-) 2878 | -0.006601 | | 3 1 7 3 | 1 11 1 1 | 90 35 | (+) 3354 | -0.004402 | | 3 1 7 3 | 1 11 1 1 | 90 35 | (-) 3354 | -0.005156 | | 3 1 7 3 | 6 11 1 1 | 95 35 | (-) 3359 | -0.006607 | | 5 7 1 5 | 3 6 1 2 | 3 50 | (-) 4707 | -0.003028 | | 5 7 1 5 | 10 6 1 2 | 10 50 | (-) 4714 | -0.003351 | | 5 7 1 5 | 1 6 2 2 | 15 50 | (-) 4719 | -0.003351 | | 5 7 1 5 | 12 6 3 2 | 40 50 | (-) 4744 | 0.003596 | | 6 7 2 5 | 4 6 1 2 | 46 50 | (-) 4750 | 0.003596 | | 6 7 2 5 | 2 7 1 2 | 44 51 | (-) 4844 | 0.003578 | | 7 7 3 5 | 1 7 1 2 | 50 51 | (-) 4850 | 0.004709 | | 7 7 3 5 | 4 7 1 2 | 53 51 | (+) 4853 | 0.004519 | | 7 7 3 5 | 5 7 1 2 | 54 51 | (+) 4854 | -0.002960 | | 1 7 5 5 | 4 7 2 2 | 73 51 | (-) 4873 | 0.003093 | | 1 7 5 5 | 11 7 2 2 | 80 51 | (-) 4880 | 0.004159 | | 2 7 6 5 | 2 7 1 2 | 84 51 | (+) 4884 | -0.003309 | | 2 7 6 5 | 3 7 1 2 | 85 51 | (+) 4885 | 0.003844 | | 2 7 6 5 | 3 7 1 2 | 85 51 | (-) 4885 | -0.004170 | | 2 7 6 5 | 4 7 1 2 | 86 51 | (-) 4886 | 0.003836 | | 5 8 1 6 | 13 1 2 1 | 27 52 | (+) 4923 | 0.002634 | | 5 5 1 7 | 9 5 2 1 | 23 59 | (-) 5591 | -0.003359 | | 5 5 1 7 | 2 6 1 1 | 2 60 | (-) 5666 | -0.004784 | | 5 5 1 7 | 7 6 1 1 | 7 60 | (+) 5671 | -0.004720 | | 5 5 1 7 | 7 6 1 1 | 7 60 | (-) 5671 | -0.004294 | | 5 5 1 7 | 4 6 3 1 | 32 60 | (-) 5696 | 0.004642 | | 5 5 1 7 | 10 6 3 1 | 38 60 | (+) 5702 | 0.004938 | | 5 5 1 7 | 10 6 3 1 | 38 60 | (-) 5702 | 0.005085 | | 5 5 1 7 | 4 7 1 1 | 4 61 | (-) 5764 | -0.002923 | | 5 5 1 7 | 9 7 1 1 | 9 61 | (+) 5769 | -0.003263 | | 5 5 1 7 | 3 11 1 1 | 3 65 | (+) 6147 | -0.004229 | | 5 5 1 7 | 3 11 1 1 | 3 65 | (-) 6147 | -0.004723 | | 5 5 1 7 | 14 11 2 1 | 28 65 | (-) 6172 | 0.005142 | | 5 5 1 7 | 6 11 3 1 | 34 65 | (-) 6178 | 0.004699 | | 5 5 1 7 | 6 12 1 1 | 6 66 | (-) 6246 | -0.002865 | | 6 5 2 7 | 5 7 1 1 | 47 61 | (-) 5807 | -0.003334 | | 6 5 2 7 | 1 12 1 1 | 43 66 | (-) 6283 | 0.003333 | | 7 5 3 7 | 7 10 1 1 | 56 64 | (-) 6104 | 0.004584 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.008298 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.006032 | | 1 5 5 7 | 8 5 1 1 | 64 59 | (+) 5632 | 0.004639 | | 1 5 5 7 | 8 5 1 1 | 64 59 | (-) 5632 | -0.005153 | | 1 5 5 7 | 6 6 2 1 | 75 60 | (+) 5739 | 0.004191 | | 1 5 5 7 | 9 7 2 1 | 78 61 | (+) 5838 | 0.004018 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.009915 | | 1 5 5 7 | 6 10 1 1 | 62 64 | (-) 6110 | 0.003460 | | 2 5 6 7 | 5 10 1 1 | 87 64 | (+) 6135 | -0.003313 | | 2 5 6 7 | 5 10 1 1 | 87 64 | (-) 6135 | -0.004941 | | 3 5 7 7 | 2 5 1 1 | 91 59 | (-) 5659 | -0.004939 | | 3 5 7 7 | 5 10 1 1 | 94 64 | (-) 6142 | -0.004234 | | 2 3 5 2 | 4 7 2 1 | 49 16 | (+) 7597 | -0.002721 | | 6 7 1 6 | 6 1 2 1 | 13 30 | (-) 8513 | -0.003153 | | 6 7 1 6 | 3 6 3 1 | 17 35 | (-) 8857 | 0.004736 | | 5 7 2 6 | 8 5 1 1 | 29 34 | (-) 8801 | -0.004432 | | 2 7 5 6 | 2 6 2 1 | 47 35 | (+) 8887 | 0.003068 | | 2 7 5 6 | 2 6 2 1 | 47 35 | (-) 8887 | 0.002834 | | 6 6 1 7 | 4 6 3 1 | 18 42 | (+) 9334 | 0.004722 | | 6 6 1 7 | 5 6 3 1 | 19 42 | (+) 9335 | -0.004192 | | 8 6 3 7 | 2 6 1 1 | 37 42 | (-) 9353 | 0.002879 | | 7 2 1 2 | 2 1 1 1 | 2 40 | (+) 12106 | -0.002924 | | 7 5 1 5 | 4 11 3 1 | 18 64 | (-) 13754 | 0.005360 | | 7 5 1 5 | 5 12 1 1 | 5 65 | (+) 13809 | -0.005597 | | 7 5 1 5 | 5 12 1 1 | 5 65 | (-) 13809 | 0.007761 | | 7 5 1 5 | 5 12 2 1 | 12 65 | (+) 13816 | -0.004894 | | 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | 0.008332 | | 7 5 1 5 | 3 7 1 2 | 3 74 | (+) 14419 | -0.002931 | | 7 5 1 5 | 3 7 1 2 | 3 74 | (-) 14419 | 0.004579 | | 7 5 1 5 | 5 7 1 2 | 5 74 | (-) 14421 | -0.004736 | | 7 5 1 5 | 2 7 3 2 | 16 74 | (-) 14432 | -0.002683 | | 7 5 1 5 | 3 7 3 2 | 17 74 | (+) 14433 | 0.004227 | | 7 5 1 5 | 4 7 3 2 | 18 74 | (-) 14434 | -0.003526 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.005459 | | 7 5 1 5 | 2 14 1 2 | 2 81 | (+) 14894 | -0.002931 | | 7 5 1 5 | 2 14 1 2 | 2 81 | (-) 14894 | 0.004579 | | 7 5 1 5 | 3 14 3 2 | 17 81 | (-) 14909 | -0.003618 | | 8 5 2 5 | 2 7 1 2 | 23 74 | (-) 14439 | -0.003431 | | 8 5 2 5 | 1 14 1 2 | 22 81 | (-) 14914 | -0.003883 | | 8 5 2 5 | 3 14 1 2 | 24 81 | (-) 14916 | -0.003581 | | 5 5 3 5 | 1 7 1 2 | 25 74 | (-) 14441 | -0.003672 | | 3 5 5 5 | 2 12 2 1 | 47 65 | (-) 13851 | -0.003153 | | 1 5 7 5 | 4 11 1 1 | 59 64 | (-) 13795 | 0.003204 | | 1 5 7 5 | 5 11 1 1 | 60 64 | (-) 13796 | -0.002965 | | 1 5 7 5 | 3 7 1 2 | 58 74 | (-) 14474 | 0.008074 | | 1 5 7 5 | 10 7 1 2 | 65 74 | (+) 14481 | -0.003068 | | 1 5 7 5 | 10 7 1 2 | 65 74 | (-) 14481 | 0.004522 | | 1 5 7 5 | 2 14 1 2 | 57 81 | (-) 14949 | 0.004476 | | 1 5 7 5 | 9 14 1 2 | 64 81 | (-) 14956 | 0.008119 | | 2 1 7 2 | 1 5 1 1 | 37 26 | (+) 17024 | 0.004402 | | 8 6 1 5 | 1 6 3 1 | 7 43 | (-) 17725 | 0.003093 | | 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.011023 | | 7 6 2 5 | 6 6 1 1 | 15 43 | (+) 17733 | -0.003309 | | 7 6 2 5 | 7 6 1 1 | 16 43 | (+) 17734 | 0.003844 | | 7 6 2 5 | 7 6 1 1 | 16 43 | (-) 17734 | -0.004170 | | 7 6 2 5 | 1 3 1 2 | 10 47 | (+) 17900 | 0.003385 | | 6 6 3 5 | 5 5 1 1 | 21 42 | (-) 17696 | 0.003578 | | 6 6 3 5 | 1 6 1 1 | 17 43 | (-) 17735 | -0.004159 | | 4 6 5 5 | 1 5 2 1 | 27 42 | (+) 17702 | 0.004519 | | 4 6 5 5 | 2 5 2 1 | 28 42 | (+) 17703 | -0.002960 | | 4 6 5 5 | 3 5 2 1 | 29 42 | (+) 17704 | 0.005384 | | 4 6 5 5 | 3 5 2 1 | 29 42 | (-) 17704 | -0.004709 | | 4 6 5 5 | 2 6 2 1 | 28 43 | (-) 17746 | 0.003836 | | 3 6 6 5 | 1 5 1 1 | 30 42 | (+) 17705 | -0.002634 | | 3 6 6 5 | 7 6 1 2 | 36 50 | (-) 18055 | -0.002920 | | 2 6 7 5 | 3 3 1 2 | 39 47 | (-) 17929 | 0.002633 | | 2 6 7 5 | 6 5 1 2 | 42 49 | (+) 18018 | -0.004938 | | 8 5 1 6 | 3 2 2 1 | 6 53 | (+) 18154 | 0.004018 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.007140 | | 8 5 1 6 | 1 8 3 1 | 7 59 | (-) 18413 | 0.005312 | | 8 5 1 6 | 3 8 3 1 | 9 59 | (-) 18415 | -0.002981 | | 7 5 2 6 | 3 7 1 1 | 12 58 | (-) 18375 | 0.002788 | | 7 5 2 6 | 7 11 1 1 | 16 62 | (-) 18551 | -0.002633 | | 6 5 3 6 | 2 1 1 1 | 18 52 | (-) 18123 | -0.003334 | | 6 5 3 6 | 5 12 1 1 | 21 63 | (-) 18599 | -0.003333 | | 4 5 5 6 | 2 10 2 1 | 28 61 | (-) 18520 | -0.002959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199571 Printed all double excitations greater than 0.002620 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3297710634 8.9735271071 2 0.3349030350 9.1131751574 3 1.5244299351 41.4818486642 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.317675924712034 @@ 8 2 -194.312543953137464 @@ 8 3 -193.123017053031390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8121 % Double Excitation Contribution : 2.1879 % ||T1||/||T2|| : 6.6862 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 | 37 | | 0.698831 | | 3 6 | 1 1 | 30 | | 0.698831 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047036 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.050044 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.047036 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.050043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9132 % Double Excitation Contribution : 2.0868 % ||T1||/||T2|| : 6.8498 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 | 37 | | 0.699138 | | 3 6 | 1 1 | 30 | | -0.699136 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.043706 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.050162 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.043706 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.050162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197902 Printed all double excitations greater than 0.028892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 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 | 37 | | 0.003562 | | 2 7 | 2 1 | 38 | | -0.006362 | | 2 7 | 3 1 | 39 | | 0.003706 | | 3 6 | 1 1 | 30 | | 0.008153 | | 3 6 | 2 1 | 31 | | -0.004074 | | 3 6 | 3 1 | 32 | | 0.006032 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.999901 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002746 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 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 0.3136423289 8.5346419159 2 0.3366768767 9.1614438464 3 1.5244047024 41.4811620472 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.333804659209051 @@ 8 2 -194.310770111401240 @@ 8 3 -193.123042285745981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.1856 % / 0.4721 % ||T1||/||T2|| : 12.2904 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 | 37 | | 0.703976 | | 3 6 | 1 1 | 30 | | 0.703976 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021667 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.023177 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021667 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.1970 % / 0.5200 % ||T1||/||T2|| : 11.7672 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 | 37 | | -0.704025 | | 3 6 | 1 1 | 30 | | 0.704025 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023765 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.023560 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.023765 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1011 % Double Excitation Contribution (+/-): 20.1306 % / 79.7683 % ||T1||/||T2|| : 0.0318 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 | 37 | | -0.013586 | | 2 7 | 2 1 | 38 | | 0.013636 | | 2 7 | 3 1 | 39 | | -0.011448 | | 3 6 | 1 1 | 30 | | 0.013586 | | 3 6 | 2 1 | 31 | | -0.013636 | | 3 6 | 3 1 | 32 | | 0.011448 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.448666 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.631534 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.631534 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.006361 Printed all double excitations greater than 0.199899 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -194.6474469880972435 Iter. 1: Coupled cluster CCSD energy : -194.6413327583099715 Iter. 2: Coupled cluster CCSD energy : -194.6462040677653818 Iter. 3: Coupled cluster CCSD energy : -194.6465589743076521 Iter. 4: Coupled cluster CCSD energy : -194.6464830438010836 Iter. 5: Coupled cluster CCSD energy : -194.6464822302960442 Iter. 6: Coupled cluster CCSD energy : -194.6464808755789591 Iter. 7: Coupled cluster CCSD energy : -194.6464802688544466 Iter. 8: Coupled cluster CCSD energy : -194.6464801444317914 Iter. 9: Coupled cluster CCSD energy : -194.6464801478570621 CCSD energy converged to within 0.10D-07 is -194.646480147857 Final 2-norm of the CC vector function: 4.63021994D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6474469881 Total CCSD energy: -194.6464801479 +--------------------------------------------+ ! 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: 20587 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 0.7709263071 20.9779719396 2 0.8735898326 23.7715885779 3 0.9105436524 24.7771531659 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.875553840773108 @@ 1 2 -193.772890315216017 @@ 1 3 -193.735936495438011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7889 % Double Excitation Contribution : 3.2111 % ||T1||/||T2|| : 5.4902 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 | 82 | | 0.694930 | | 7 7 | 1 1 | 89 | | -0.694930 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043626 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043626 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.086375 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.086375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4292 % Double Excitation Contribution : 95.5708 % ||T1||/||T2|| : 0.2153 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 | 82 | | -0.145148 | | 7 7 | 1 1 | 89 | | -0.145148 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.415408 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.415408 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.708089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.042092 Printed all double excitations greater than 0.195521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6812 % Double Excitation Contribution : 97.3188 % ||T1||/||T2|| : 0.1660 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 | 82 | | 0.115624 | | 7 7 | 1 1 | 89 | | -0.115624 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.480037 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.480037 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.343248 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.267194 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.343248 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.267194 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.220108 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.220108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.032749 Printed all double excitations greater than 0.197301 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7051454635 19.1879841325 2 0.7396242263 20.1261989930 3 0.8985073139 24.4496277338 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.941334684308458 @@ 1 2 -193.906855921550289 @@ 1 3 -193.747972833965861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4727 % Double Excitation Contribution (+/-): 0.3256 % / 0.2017 % ||T1||/||T2|| : 13.7351 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 | 82 | | 0.699095 | | 7 7 | 1 1 | 89 | | 0.699095 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.028456 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.034258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1940 % Double Excitation Contribution (+/-): 0.1223 % / 0.6837 % ||T1||/||T2|| : 11.0937 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 | 82 | | 0.702831 | | 7 7 | 1 1 | 89 | | -0.702831 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.034114 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.050599 | | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | 0.020128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2834 % Double Excitation Contribution (+/-): 0.0048 % / 99.7118 % ||T1||/||T2|| : 0.0533 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 | 82 | | 0.036549 | | 7 7 | 1 1 | 89 | | -0.036549 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.986229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.010648 Printed all double excitations greater than 0.199716 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.3389622421 9.2236318014 2 0.9456000223 25.7310855165 3 1.0427404995 28.3744123619 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.307517905797511 @@ 2 2 -193.700880125529125 @@ 2 3 -193.603739648405423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8444 % Double Excitation Contribution : 3.1556 % ||T1||/||T2|| : 5.5398 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 | 52 | | 0.982244 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.043066 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.098427 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.073839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0087 % Double Excitation Contribution : 99.9913 % ||T1||/||T2|| : 0.0093 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 | 22 | | 0.002874 | | 2 1 | 1 3 | 15 | | -0.007976 | | 5 6 | 3 1 | 54 | | -0.002824 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.205870 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.334471 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.378641 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.776926 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.254341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7030 % Double Excitation Contribution : 98.2970 % ||T1||/||T2|| : 0.1316 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 | 53 | | 0.125034 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.258194 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.707111 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.407581 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.308644 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.300082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.026100 Printed all double excitations greater than 0.198290 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.3199735022 8.7069219047 2 0.8913210868 24.2540805461 3 0.9408804960 25.6026606718 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.326506645681832 @@ 2 2 -193.755159061103740 @@ 2 3 -193.705599651877293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.2343 % / 0.6730 % ||T1||/||T2|| : 10.4506 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 | 52 | | 0.991573 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.042803 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.029413 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.038022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0136 % Double Excitation Contribution (+/-): 43.5397 % / 56.4467 % ||T1||/||T2|| : 0.0117 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 | 22 | | 0.008529 | | 1 2 | 2 1 | 23 | | -0.002911 | | 2 1 | 1 3 | 15 | | 0.006746 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.228528 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.536795 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.612737 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.229945 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.384796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.002333 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5224 % Double Excitation Contribution (+/-): 54.7507 % / 44.7269 % ||T1||/||T2|| : 0.0725 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 | 22 | | -0.017232 | | 5 6 | 1 1 | 52 | | 0.025361 | | 5 6 | 2 1 | 53 | | 0.063386 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.268965 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.512540 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.682921 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.322084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.014456 Printed all double excitations greater than 0.199477 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.3389622419 9.2236317965 2 0.9456000235 25.7310855474 3 1.0427404994 28.3744123594 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.307517905974549 @@ 3 2 -193.700880124393990 @@ 3 3 -193.603739648497196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8444 % Double Excitation Contribution : 3.1556 % ||T1||/||T2|| : 5.5398 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 | 55 | | 0.982244 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.043066 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.073839 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.098427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0087 % Double Excitation Contribution : 99.9913 % ||T1||/||T2|| : 0.0093 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 | 25 | | 0.002874 | | 3 1 | 1 3 | 15 | | -0.007976 | | 5 7 | 3 1 | 57 | | -0.002824 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.205878 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.378611 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.334441 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.776956 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.254334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199991 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7030 % Double Excitation Contribution : 98.2970 % ||T1||/||T2|| : 0.1316 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 | 56 | | 0.125034 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.258200 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.407564 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.707128 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.308627 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.300077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.026100 Printed all double excitations greater than 0.198290 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.3199735027 8.7069219203 2 0.8913210774 24.2540802920 3 0.9408805081 25.6026610026 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.326506645108424 @@ 3 2 -193.755159070439760 @@ 3 3 -193.705599639717548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0927 % Double Excitation Contribution (+/-): 0.2343 % / 0.6730 % ||T1||/||T2|| : 10.4506 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 | 55 | | 0.991573 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.038022 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.042803 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199091 Printed all double excitations greater than 0.019051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0136 % Double Excitation Contribution (+/-): 43.5397 % / 56.4467 % ||T1||/||T2|| : 0.0117 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 | 25 | | 0.008529 | | 1 3 | 2 1 | 26 | | -0.002911 | | 3 1 | 1 3 | 15 | | 0.006746 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.229797 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.536944 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.612736 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.384648 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.228531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.002333 Printed all double excitations greater than 0.199986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5224 % Double Excitation Contribution (+/-): 54.7507 % / 44.7269 % ||T1||/||T2|| : 0.0725 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 | 25 | | 0.017232 | | 5 7 | 1 1 | 55 | | -0.025361 | | 5 7 | 2 1 | 56 | | -0.063386 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.512749 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.682920 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.321876 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.268967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.014456 Printed all double excitations greater than 0.199477 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.7654086068 20.8278276780 2 0.7709263384 20.9779727922 3 0.9105435334 24.7771499269 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.881071541028803 @@ 4 2 -193.875553809441158 @@ 4 3 -193.735936614469722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6169 % Double Excitation Contribution : 3.3831 % ||T1||/||T2|| : 5.3441 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 | 37 | | -0.694065 | | 7 6 | 1 1 | 30 | | 0.694065 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.039510 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.039510 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039510 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.039510 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.063071 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.063071 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.063071 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8712 % Double Excitation Contribution : 5.1288 % ||T1||/||T2|| : 4.3009 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 | 37 | | 0.688011 | | 7 6 | 1 1 | 30 | | 0.688011 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049532 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.049532 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.072846 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.098185 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.098185 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.072846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.194804 Printed all double excitations greater than 0.045294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4852 % Double Excitation Contribution : 98.5148 % ||T1||/||T2|| : 0.1228 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 | 37 | | 0.086055 | | 7 6 | 1 1 | 30 | | 0.086055 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.510942 | | 4 1 6 6 | 2 4 1 1 | 54 56 | 12503 | -0.198866 | | 4 1 6 6 | 1 5 1 1 | 53 57 | 12570 | -0.198866 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.521102 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.521102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9477 Printed all single excitations greater than 0.024374 Printed all double excitations greater than 0.198509 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.7396238721 20.1261893553 2 0.7638410506 20.7851723034 3 0.8748527243 23.8059536073 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.906856275729524 @@ 4 2 -193.882639097250063 @@ 4 3 -193.771627423584818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1940 % Double Excitation Contribution (+/-): 0.1223 % / 0.6837 % ||T1||/||T2|| : 11.0935 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 | 37 | | 0.702831 | | 7 6 | 1 1 | 30 | | 0.702831 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020351 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.020351 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.035363 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.035363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7168 % Double Excitation Contribution (+/-): 0.1251 % / 1.1581 % ||T1||/||T2|| : 8.7709 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 | 37 | | 0.701610 | | 7 6 | 1 1 | 30 | | -0.701610 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.025781 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.025781 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.053926 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.053926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5156 % Double Excitation Contribution (+/-): 0.1340 % / 95.3504 % ||T1||/||T2|| : 0.2175 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 | 37 | | 0.150029 | | 7 6 | 1 1 | 30 | | -0.150029 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.535709 | | 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.204964 | | 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.204964 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.518279 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.518279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.042500 Printed all double excitations greater than 0.195432 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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 0.3295253678 8.9668413888 2 0.3650369746 9.9331613674 3 1.0452672984 28.4431700593 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.316954780105732 @@ 5 2 -194.281443173230201 @@ 5 3 -193.601212849439776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4350 % Double Excitation Contribution : 2.5650 % ||T1||/||T2|| : 6.1633 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 | 83 | | 0.697452 | | 3 7 | 1 1 | 90 | | -0.697452 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033195 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.073295 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033195 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.073295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1994 % Double Excitation Contribution : 2.8006 % ||T1||/||T2|| : 5.8913 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 | 83 | | 0.696146 | | 3 7 | 1 1 | 90 | | 0.696146 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.048753 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.072009 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.048753 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.072009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197180 Printed all double excitations greater than 0.033470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3094 % Double Excitation Contribution : 99.6906 % ||T1||/||T2|| : 0.0557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.047568 | | 1 5 | 2 2 | 71 | | -0.012584 | | 5 1 | 1 3 | 29 | | 0.024065 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.579161 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.365582 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.579181 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.365596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.011126 Printed all double excitations greater than 0.199690 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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 0.2859931036 7.7822682248 2 0.3138665934 8.5407444639 3 0.9853834486 26.8136476134 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.360487044209009 @@ 5 2 -194.332613554448585 @@ 5 3 -193.661096699277408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4059 % Double Excitation Contribution (+/-): 0.1797 % / 0.4144 % ||T1||/||T2|| : 12.9354 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 | 83 | | 0.702560 | | 3 7 | 1 1 | 90 | | 0.702564 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.019993 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016967 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022840 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016969 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.022838 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.019994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199405 Printed all double excitations greater than 0.015415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3344 % Double Excitation Contribution (+/-): 0.1402 % / 0.5254 % ||T1||/||T2|| : 12.2164 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 | 83 | | 0.703906 | | 3 7 | 1 1 | 90 | | -0.703903 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.026195 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022931 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.026194 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0028 % Double Excitation Contribution (+/-): 0.0618 % / 99.9355 % ||T1||/||T2|| : 0.0053 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 | 83 | | 0.003536 | | 3 7 | 1 1 | 90 | | -0.003536 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.685634 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.685634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.001054 Printed all double excitations greater than 0.199997 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.3918061842 10.6615886129 2 0.4792863172 13.0420441246 3 0.9407124529 25.5980879859 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.254673963701379 @@ 6 2 -194.167193830632868 @@ 6 3 -193.705767694997718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4586 % Double Excitation Contribution : 2.5414 % ||T1||/||T2|| : 6.1927 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 | 53 | | 0.939888 | | 1 6 | 2 1 | 54 | | -0.297546 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.032119 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.074437 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.051962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8274 % Double Excitation Contribution : 3.1726 % ||T1||/||T2|| : 5.5245 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 | 53 | | 0.292037 | | 1 6 | 2 1 | 54 | | 0.937955 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.044397 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052593 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.087821 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.064323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1531 % Double Excitation Contribution : 99.8469 % ||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 | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.029061 | | 1 6 | 2 1 | 54 | | 0.014742 | | 2 5 | 1 2 | 46 | | 0.018830 | | 5 2 | 1 1 | 22 | | -0.008308 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.707403 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.647369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.007826 Printed all double excitations greater than 0.199847 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.3651051406 9.9350162568 2 0.4712151031 12.8224152148 3 0.9176881900 24.9715659239 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.281375007296930 @@ 6 2 -194.175265044801620 @@ 6 3 -193.728791957824939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2993 % Double Excitation Contribution (+/-): 0.1765 % / 0.5242 % ||T1||/||T2|| : 11.9042 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 | 53 | | 0.966579 | | 1 6 | 2 1 | 54 | | -0.230551 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.033071 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.019971 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.027719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.2186 % / 0.6770 % ||T1||/||T2|| : 10.5193 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 | 53 | | 0.227622 | | 1 6 | 2 1 | 54 | | 0.966932 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.023148 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.019968 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.038618 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.024998 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.033558 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.019193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1400 % Double Excitation Contribution (+/-): 11.9620 % / 87.8980 % ||T1||/||T2|| : 0.0374 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 | 53 | | 0.024712 | | 2 5 | 1 2 | 46 | | 0.024076 | | 5 2 | 1 1 | 22 | | 0.010587 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.500149 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.338175 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.740929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.007483 Printed all double excitations greater than 0.199860 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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 0.3918062064 10.6615892189 2 0.4792863211 13.0420442289 3 0.9407121552 25.5980798867 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.254673941432401 @@ 7 2 -194.167193826797643 @@ 7 3 -193.705767992635145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4586 % Double Excitation Contribution : 2.5414 % ||T1||/||T2|| : 6.1927 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 | 56 | | 0.939888 | | 1 7 | 2 1 | 57 | | -0.297546 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.032119 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.051962 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.074437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197442 Printed all double excitations greater than 0.031883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8274 % Double Excitation Contribution : 3.1726 % ||T1||/||T2|| : 5.5245 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 | 56 | | 0.292038 | | 1 7 | 2 1 | 57 | | 0.937955 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.044397 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052592 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.064324 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.087820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1531 % Double Excitation Contribution : 99.8469 % ||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 | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.029061 | | 1 7 | 2 1 | 57 | | 0.014740 | | 3 5 | 1 2 | 46 | | 0.018834 | | 5 3 | 1 1 | 25 | | -0.008313 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.707401 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.647372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.007826 Printed all double excitations greater than 0.199847 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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 0.3651051423 9.9350163038 2 0.4712151035 12.8224152258 3 0.9176881887 24.9715658884 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.281375005571846 @@ 7 2 -194.175265044397378 @@ 7 3 -193.728791959130433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2993 % Double Excitation Contribution (+/-): 0.1765 % / 0.5242 % ||T1||/||T2|| : 11.9042 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 | 56 | | 0.966579 | | 1 7 | 2 1 | 57 | | -0.230551 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.019971 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.027719 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.033071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1044 % Double Excitation Contribution (+/-): 0.2186 % / 0.6770 % ||T1||/||T2|| : 10.5193 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 | 56 | | 0.227622 | | 1 7 | 2 1 | 57 | | 0.966932 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.019193 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.023148 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.019968 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.024998 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.033558 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.038618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199102 Printed all double excitations greater than 0.018927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1400 % Double Excitation Contribution (+/-): 11.9620 % / 87.8980 % ||T1||/||T2|| : 0.0374 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 | 56 | | 0.024712 | | 3 5 | 1 2 | 46 | | 0.024075 | | 5 3 | 1 1 | 25 | | 0.010587 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.338175 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.500212 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.740866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.007483 Printed all double excitations greater than 0.199860 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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 0.3295253548 8.9668410363 2 0.3347391819 9.1087164881 3 1.0121005004 27.5406555744 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.316954793061683 @@ 8 2 -194.311740965983802 @@ 8 3 -193.634379647496104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4350 % Double Excitation Contribution : 2.5650 % ||T1||/||T2|| : 6.1634 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 | 37 | | 0.697480 | | 3 6 | 1 1 | 30 | | 0.697425 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.048673 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.057813 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.048679 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.057820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6069 % Double Excitation Contribution : 2.3931 % ||T1||/||T2|| : 6.3864 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 | 37 | | 0.698012 | | 3 6 | 1 1 | 30 | | -0.697995 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.044807 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.057869 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.044806 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.057874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0082 % Double Excitation Contribution : 99.9918 % ||T1||/||T2|| : 0.0091 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 | 37 | | -0.006139 | | 3 6 | 1 1 | 30 | | 0.006141 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.681890 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.681882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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 0.3138664634 8.5407409254 2 0.3369623321 9.1692114840 3 0.9728234674 26.4718731392 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.332613684488223 @@ 8 2 -194.309517815720938 @@ 8 3 -193.673656680483816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3344 % Double Excitation Contribution (+/-): 0.1402 % / 0.5254 % ||T1||/||T2|| : 12.2164 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 | 37 | | 0.703904 | | 3 6 | 1 1 | 30 | | 0.703904 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.023172 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025953 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023172 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2696 % Double Excitation Contribution (+/-): 0.1513 % / 0.5790 % ||T1||/||T2|| : 11.6585 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 | 37 | | -0.703941 | | 3 6 | 1 1 | 30 | | 0.703941 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024866 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.025857 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.024866 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.017092 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0279 % Double Excitation Contribution (+/-): 46.1174 % / 53.8547 % ||T1||/||T2|| : 0.0167 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 | 37 | | -0.009869 | | 2 7 | 2 1 | 38 | | 0.003861 | | 2 7 | 3 1 | 39 | | -0.004470 | | 3 6 | 1 1 | 30 | | 0.009869 | | 3 6 | 2 1 | 31 | | -0.003861 | | 3 6 | 3 1 | 32 | | 0.004470 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.665729 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.431837 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.261862 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.431837 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.261862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.003338 Printed all double excitations greater than 0.199972 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -194.6464801478570621 Iter. 1: Coupled cluster CC3 energy : -194.6560009369649720 Iter. 2: Coupled cluster CC3 energy : -194.6557743192116163 Iter. 3: Coupled cluster CC3 energy : -194.6559526643793845 Iter. 4: Coupled cluster CC3 energy : -194.6559813691147838 Iter. 5: Coupled cluster CC3 energy : -194.6559683280964919 Iter. 6: Coupled cluster CC3 energy : -194.6559694353500447 Iter. 7: Coupled cluster CC3 energy : -194.6559695021620371 Iter. 8: Coupled cluster CC3 energy : -194.6559694422214477 Iter. 9: Coupled cluster CC3 energy : -194.6559694531459854 Iter. 10: Coupled cluster CC3 energy : -194.6559694524469535 CC3 energy converged to within 0.10D-07 is -194.655969452447 Final 2-norm of the CC vector function: 8.06160964D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6464801479 Total CC3 energy: -194.6559694524 +--------------------------------------------+ ! 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: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.910544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6865762336 18.6826896807 2 0.7143792447 19.4392480990 3 0.7683044350 20.9066271723 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.969393218892549 @@ 1 2 -193.941590207753848 @@ 1 3 -193.887665017398490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1037 % Double Excitation Contribution : 99.8963 % ||T1||/||T2|| : 0.0322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.022012 | | 7 7 | 1 1 | 89 | | -0.022012 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.362626 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.362626 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.818224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.006441 Printed all double excitations greater than 0.199896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2249 % Double Excitation Contribution : 83.7751 % ||T1||/||T2|| : 0.4401 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 | 82 | | -0.284328 | | 7 7 | 1 1 | 89 | | 0.284328 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.465641 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.465641 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.296517 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.237737 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.296517 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.237737 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.211543 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.211543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.080560 Printed all double excitations greater than 0.183058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6957 % Double Excitation Contribution : 97.3043 % ||T1||/||T2|| : 0.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.033375 | | 6 6 | 1 1 | 82 | | -0.112187 | | 7 7 | 1 1 | 89 | | -0.112187 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.375653 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.435066 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.375653 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.318510 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.239096 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | 0.318510 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | -0.239096 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.250046 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | -0.250046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.032837 Printed all double excitations greater than 0.197286 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.768304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693951 18.883360 2 0.720615 19.608935 3 0.774956 21.087636 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.774956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693637 18.874830 2 0.720343 19.601523 3 0.774904 21.086208 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -193.881065552423337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1226 % Double Excitation Contribution : 99.8774 % ||T1||/||T2|| : 0.0350 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 | 82 | | -0.023984 | | 7 7 | 1 1 | 89 | | -0.023984 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.366659 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.366659 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.813724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.007002 Printed all double excitations greater than 0.199877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1486 % Double Excitation Contribution : 80.8514 % ||T1||/||T2|| : 0.4867 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 | 82 | | -0.308910 | | 7 7 | 1 1 | 89 | | 0.308910 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.459654 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.459654 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.288790 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.233620 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.288790 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.233620 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.205416 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.205416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.087518 Printed all double excitations greater than 0.179835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7012 % Double Excitation Contribution : 15.2988 % ||T1||/||T2|| : 2.3530 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 | 82 | | 0.650117 | | 7 7 | 1 1 | 89 | | -0.650117 | +-----------------------------------------------------------------------------+ | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.184232 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.095259 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.184232 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.095259 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.154380 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.154380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.184067 Printed all double excitations greater than 0.078227 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= 0.720343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696271 18.946488 2 0.722550 19.661577 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= 0.722550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696169 18.943734 2 0.722473 19.659481 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -193.933496808095470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1291 % Double Excitation Contribution : 99.8709 % ||T1||/||T2|| : 0.0359 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 | 82 | | -0.024627 | | 7 7 | 1 1 | 89 | | -0.024627 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.367869 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.367869 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.812315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.007185 Printed all double excitations greater than 0.199871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4341 % Double Excitation Contribution : 79.5659 % ||T1||/||T2|| : 0.5068 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 | 82 | | -0.319120 | | 7 7 | 1 1 | 89 | | 0.319120 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.457048 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.457048 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.285304 | | 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.231667 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.285304 | | 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.231667 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.202727 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.202727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.090408 Printed all double excitations greater than 0.178399 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697407 18.977423 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697353 18.975953 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -193.958615984699179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1325 % Double Excitation Contribution : 99.8675 % ||T1||/||T2|| : 0.0364 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 | 82 | | -0.024956 | | 7 7 | 1 1 | 89 | | -0.024956 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.368471 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.368471 | | 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | -0.811613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.007279 Printed all double excitations greater than 0.199868 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 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= 0.898507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6921042883 18.8331157027 2 0.7034797850 19.1426587148 3 0.7211227912 19.6227493326 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -193.963865164130425 @@ 1 2 -193.952489667402403 @@ 1 3 -193.934846661295182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.2985 % Double Excitation Contribution (+/-): 23.5017 % / 0.1998 % ||T1||/||T2|| : 1.7942 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 | 82 | | 0.612336 | | 7 7 | 1 1 | 89 | | 0.612336 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.481479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.174698 Printed all double excitations greater than 0.097368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2000 % Double Excitation Contribution (+/-): 0.0276 % / 86.7724 % ||T1||/||T2|| : 0.3900 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 | 82 | | -0.256529 | | 7 7 | 1 1 | 89 | | 0.256529 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.916184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.072664 Printed all double excitations greater than 0.186333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5127 % Double Excitation Contribution (+/-): 18.2721 % / 0.2152 % ||T1||/||T2|| : 2.0998 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 | 82 | | 0.633017 | | 7 7 | 1 1 | 89 | | 0.633017 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.421998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.180569 Printed all double excitations greater than 0.085994 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= 0.721123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696909 18.963870 2 0.712040 19.375581 3 0.726819 19.777747 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= 0.726819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696794 18.960741 2 0.711785 19.368666 3 0.726620 19.772324 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= 0.726620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696798 18.960852 2 0.711793 19.368873 3 0.726627 19.772514 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -193.929342918764064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5272 % Double Excitation Contribution (+/-): 13.2653 % / 0.2075 % ||T1||/||T2|| : 2.5342 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 | 82 | | 0.652102 | | 7 7 | 1 1 | 89 | | 0.652102 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.360489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.186040 Printed all double excitations greater than 0.073411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0292 % Double Excitation Contribution (+/-): 0.0396 % / 78.9312 % ||T1||/||T2|| : 0.5160 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 | 82 | | -0.323752 | | 7 7 | 1 1 | 89 | | 0.323752 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.870783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.091715 Printed all double excitations greater than 0.177731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.2868 % Double Excitation Contribution (+/-): 31.5048 % / 0.2084 % ||T1||/||T2|| : 1.4674 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 | 82 | | 0.579401 | | 7 7 | 1 1 | 89 | | 0.579401 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.556089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.165272 Printed all double excitations greater than 0.112629 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= 0.711793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697096 18.968937 2 0.712453 19.386823 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= 0.712453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697091 18.968817 2 0.712428 19.386152 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -193.943541467290231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1435 % Double Excitation Contribution (+/-): 12.6486 % / 0.2079 % ||T1||/||T2|| : 2.6035 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 | 82 | | 0.654419 | | 7 7 | 1 1 | 89 | | 0.654419 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.351871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.186701 Printed all double excitations greater than 0.071712 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9471 % Double Excitation Contribution (+/-): 0.0410 % / 78.0119 % ||T1||/||T2|| : 0.5303 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 | 82 | | -0.330738 | | 7 7 | 1 1 | 89 | | 0.330738 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.865310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.093695 Printed all double excitations greater than 0.176695 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697378 18.976618 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.697378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.697376 18.976569 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -193.958593360644471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7183 % Double Excitation Contribution (+/-): 12.0732 % / 0.2084 % ||T1||/||T2|| : 2.6725 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 | 82 | | 0.656575 | | 7 7 | 1 1 | 89 | | 0.656575 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.343636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.187316 Printed all double excitations greater than 0.070090 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.042740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412965425 9.2871513475 2 0.7288924798 19.8341733147 3 0.8406135355 22.8742578859 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.314672909946552 @@ 2 2 -193.927076972681022 @@ 2 3 -193.815355916973260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5933 % Double Excitation Contribution : 4.4067 % ||T1||/||T2|| : 4.6576 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 | 52 | | 0.975754 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.049132 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.117609 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.091794 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.045004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.003732 | | 5 6 | 1 1 | 52 | | 0.013271 | | 5 6 | 2 1 | 53 | | 0.006654 | | 5 6 | 3 1 | 54 | | -0.003572 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.212402 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.224590 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.483582 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.767888 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.245907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.003181 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4912 % Double Excitation Contribution : 99.5088 % ||T1||/||T2|| : 0.0703 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 | 52 | | 0.031210 | | 5 6 | 2 1 | 53 | | 0.060659 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.286726 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.625449 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.364646 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.392057 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.400672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.014016 Printed all double excitations greater than 0.199508 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340842 9.274777 2 0.741277 20.171165 3 0.852067 23.185935 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340864 9.275378 2 0.740625 20.153430 3 0.851465 23.169540 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.851465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340862 9.275333 2 0.740659 20.154350 3 0.851496 23.170387 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -193.804473358833263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6915 % Double Excitation Contribution : 4.3085 % ||T1||/||T2|| : 4.7128 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 | 52 | | 0.976263 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.048754 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.116300 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.090444 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.043941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0216 % Double Excitation Contribution : 99.9784 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.003897 | | 5 6 | 1 1 | 52 | | 0.011943 | | 5 6 | 2 1 | 53 | | 0.006323 | | 5 6 | 3 1 | 54 | | -0.003510 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.213163 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.232763 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.475181 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.769092 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.248421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.002939 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5177 % Double Excitation Contribution : 99.4823 % ||T1||/||T2|| : 0.0721 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 | 52 | | 0.031147 | | 5 6 | 2 1 | 53 | | 0.062733 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | 0.283613 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.633642 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.371416 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.387852 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.389042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.014390 Printed all double excitations greater than 0.199482 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340647 9.269473 2 0.746740 20.319830 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340658 9.269770 2 0.746420 20.311114 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340657 9.269748 2 0.746436 20.311561 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -193.909533297347195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7384 % Double Excitation Contribution : 4.2616 % ||T1||/||T2|| : 4.7398 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 | 52 | | 0.976506 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.048562 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.115661 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.089796 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.043426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195692 Printed all double excitations greater than 0.041287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0200 % Double Excitation Contribution : 99.9800 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.003982 | | 5 6 | 1 1 | 52 | | 0.011336 | | 5 6 | 2 1 | 53 | | 0.006170 | | 5 6 | 3 1 | 54 | | -0.003479 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | 14562 | -0.213429 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.236691 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.471170 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.769630 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | 0.249556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.002832 Printed all double excitations greater than 0.199980 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340027 9.252616 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340026 9.252583 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.315943259635020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8846 % Double Excitation Contribution : 4.1154 % ||T1||/||T2|| : 4.8269 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 | 52 | | 0.977265 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.047941 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.113608 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.087726 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.041875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040573 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.940880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3230873156 8.7916530787 2 0.6984016206 19.0044748307 3 0.7416136071 20.1803327987 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -194.332882136826385 @@ 2 2 -193.957567831857631 @@ 2 3 -193.914355845324963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7305 % Double Excitation Contribution (+/-): 0.3335 % / 0.9360 % ||T1||/||T2|| : 8.8188 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 | 52 | | 0.989628 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.051657 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.037160 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.046659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0233 % Double Excitation Contribution (+/-): 64.4410 % / 35.5357 % ||T1||/||T2|| : 0.0153 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 | 22 | | 0.005555 | | 2 1 | 1 3 | 15 | | 0.004235 | | 5 6 | 1 1 | 52 | | 0.011293 | | 5 6 | 2 1 | 53 | | 0.006920 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.263359 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.410766 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.753657 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.202356 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.309913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.003055 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2882 % Double Excitation Contribution (+/-): 35.0269 % / 64.6848 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.012832 | | 5 6 | 1 1 | 52 | | 0.038605 | | 5 6 | 2 1 | 53 | | 0.032584 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.200004 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.556229 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.553599 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.245736 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.437860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.010738 Printed all double excitations greater than 0.199712 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322623 8.779029 2 0.708443 19.277714 3 0.751980 20.462416 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322644 8.779579 2 0.707955 19.264425 3 0.751476 20.448689 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322641 8.779521 2 0.707978 19.265074 3 0.751500 20.449359 Converged root to diff. -0.000025 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -193.904469328882612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7581 % Double Excitation Contribution (+/-): 0.3254 % / 0.9165 % ||T1||/||T2|| : 8.9174 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 | 52 | | 0.989774 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.051055 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.036566 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.046065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution (+/-): 62.7440 % / 37.2352 % ||T1||/||T2|| : 0.0144 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 | 22 | | 0.005742 | | 2 1 | 1 3 | 15 | | 0.004336 | | 5 6 | 1 1 | 52 | | 0.010178 | | 5 6 | 2 1 | 53 | | 0.006596 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.261935 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.421121 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.742785 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.205626 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.317288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.002882 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2859 % Double Excitation Contribution (+/-): 36.7059 % / 63.0082 % ||T1||/||T2|| : 0.0535 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 | 22 | | -0.012860 | | 5 6 | 1 1 | 52 | | 0.037361 | | 5 6 | 2 1 | 53 | | 0.033606 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.206981 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.551283 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.565815 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.239221 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.431772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.010693 Printed all double excitations greater than 0.199714 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322551 8.777073 2 0.710004 19.320200 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322560 8.777298 2 0.709911 19.317669 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -193.946058140374618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.3238 % / 0.9126 % ||T1||/||T2|| : 8.9376 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 | 52 | | 0.989805 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.050931 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.036445 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.045940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0203 % Double Excitation Contribution (+/-): 62.3982 % / 37.5815 % ||T1||/||T2|| : 0.0142 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 | 22 | | 0.005781 | | 2 1 | 1 3 | 15 | | 0.004355 | | 5 6 | 1 1 | 52 | | 0.009959 | | 5 6 | 2 1 | 53 | | 0.006523 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.261528 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.423263 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.740590 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.206235 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.318721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.002848 Printed all double excitations greater than 0.199980 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321880 8.758795 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321878 8.758737 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -194.334091782418852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.3117 % / 0.8825 % ||T1||/||T2|| : 9.0960 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 | 52 | | 0.990031 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.049985 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.035533 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.045011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 1.042740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412965425 9.2871513476 2 0.7288924797 19.8341733137 3 0.8406135354 22.8742578843 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.314672909944278 @@ 3 2 -193.927076972716179 @@ 3 3 -193.815355917032605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5933 % Double Excitation Contribution : 4.4067 % ||T1||/||T2|| : 4.6576 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 | 55 | | 0.975754 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.049132 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.091794 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.117609 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.045004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.195544 Printed all double excitations greater than 0.041984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0253 % Double Excitation Contribution : 99.9747 % ||T1||/||T2|| : 0.0159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.003732 | | 5 7 | 1 1 | 55 | | 0.013271 | | 5 7 | 2 1 | 56 | | 0.006654 | | 5 7 | 3 1 | 57 | | -0.003572 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.212403 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.483580 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.224587 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.767891 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.245907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.003181 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4912 % Double Excitation Contribution : 99.5088 % ||T1||/||T2|| : 0.0703 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 | 55 | | 0.031210 | | 5 7 | 2 1 | 56 | | 0.060659 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.286734 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.364620 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.625475 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.392031 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.400665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.014016 Printed all double excitations greater than 0.199508 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.840614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340842 9.274777 2 0.741277 20.171165 3 0.852067 23.185935 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340864 9.275378 2 0.740625 20.153430 3 0.851465 23.169540 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.851465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340862 9.275333 2 0.740659 20.154350 3 0.851496 23.170387 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -193.804473358544072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6915 % Double Excitation Contribution : 4.3085 % ||T1||/||T2|| : 4.7128 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 | 55 | | 0.976263 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.048754 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.090444 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.116300 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.043941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0216 % Double Excitation Contribution : 99.9784 % ||T1||/||T2|| : 0.0147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.003897 | | 5 7 | 1 1 | 55 | | 0.011943 | | 5 7 | 2 1 | 56 | | 0.006323 | | 5 7 | 3 1 | 57 | | -0.003510 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.213163 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.475181 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.232762 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.769092 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.248421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.002939 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5177 % Double Excitation Contribution : 99.4823 % ||T1||/||T2|| : 0.0721 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 | 55 | | 0.031147 | | 5 7 | 2 1 | 56 | | 0.062733 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | 0.283619 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.371397 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.633660 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.387833 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.389037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.014390 Printed all double excitations greater than 0.199482 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340647 9.269473 2 0.746740 20.319830 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340658 9.269770 2 0.746420 20.311114 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.746420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340657 9.269748 2 0.746436 20.311561 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -193.909533297346513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7384 % Double Excitation Contribution : 4.2616 % ||T1||/||T2|| : 4.7398 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 | 55 | | 0.976506 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.048562 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.089796 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.115661 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.043426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.195692 Printed all double excitations greater than 0.041287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0200 % Double Excitation Contribution : 99.9800 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.003982 | | 5 7 | 1 1 | 55 | | 0.011336 | | 5 7 | 2 1 | 56 | | 0.006170 | | 5 7 | 3 1 | 57 | | -0.003479 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 12 3 2 | 19 81 | 14843 | -0.213429 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.471170 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.236691 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.769630 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | 0.249556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.002832 Printed all double excitations greater than 0.199980 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340027 9.252616 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340026 9.252583 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.315943259634906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8846 % Double Excitation Contribution : 4.1154 % ||T1||/||T2|| : 4.8269 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 | 55 | | 0.977265 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.047941 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.087726 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.113608 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.041875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195841 Printed all double excitations greater than 0.040573 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.940881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3230873100 8.7916529264 2 0.6984016168 19.0044747274 3 0.7416136177 20.1803330870 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -194.332882142423188 @@ 3 2 -193.957567835653236 @@ 3 3 -193.914355834729861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7305 % Double Excitation Contribution (+/-): 0.3335 % / 0.9360 % ||T1||/||T2|| : 8.8188 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 | 55 | | 0.989628 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.046659 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.051657 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.037160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198726 Printed all double excitations greater than 0.022534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0233 % Double Excitation Contribution (+/-): 64.4410 % / 35.5357 % ||T1||/||T2|| : 0.0153 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 | 25 | | 0.005555 | | 3 1 | 1 3 | 15 | | 0.004234 | | 5 7 | 1 1 | 55 | | 0.011293 | | 5 7 | 2 1 | 56 | | 0.006921 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.202310 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.410809 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.753657 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.309874 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.263361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.003055 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2883 % Double Excitation Contribution (+/-): 35.0269 % / 64.6848 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.012833 | | 5 7 | 1 1 | 55 | | -0.038606 | | 5 7 | 2 1 | 56 | | -0.032585 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.245453 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.556523 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.553599 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.437557 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.200006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.010738 Printed all double excitations greater than 0.199712 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.741614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322623 8.779028 2 0.708443 19.277714 3 0.751980 20.462416 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322644 8.779579 2 0.707955 19.264425 3 0.751476 20.448689 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322641 8.779521 2 0.707978 19.265074 3 0.751500 20.449359 Converged root to diff. -0.000025 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -193.904469323242409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7581 % Double Excitation Contribution (+/-): 0.3254 % / 0.9165 % ||T1||/||T2|| : 8.9174 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 | 55 | | 0.989774 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.046065 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.051055 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.036566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution (+/-): 62.7440 % / 37.2352 % ||T1||/||T2|| : 0.0144 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 | 25 | | 0.005742 | | 3 1 | 1 3 | 15 | | 0.004336 | | 5 7 | 1 1 | 55 | | 0.010178 | | 5 7 | 2 1 | 56 | | 0.006596 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.205589 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.421158 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.742785 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.317252 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.261934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.002882 Printed all double excitations greater than 0.199979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2859 % Double Excitation Contribution (+/-): 36.7059 % / 63.0082 % ||T1||/||T2|| : 0.0535 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 | 25 | | 0.012860 | | 5 7 | 1 1 | 55 | | -0.037361 | | 5 7 | 2 1 | 56 | | -0.033606 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.238795 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.551707 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.565816 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.431348 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.206978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.010693 Printed all double excitations greater than 0.199714 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322551 8.777073 2 0.710004 19.320200 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.710004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322560 8.777298 2 0.709911 19.317669 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -193.946058140630640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.3238 % / 0.9126 % ||T1||/||T2|| : 8.9376 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 | 55 | | 0.989805 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.045940 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.050931 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.036445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0203 % Double Excitation Contribution (+/-): 62.3982 % / 37.5815 % ||T1||/||T2|| : 0.0142 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 | 25 | | 0.005780 | | 3 1 | 1 3 | 15 | | 0.004356 | | 5 7 | 1 1 | 55 | | 0.009959 | | 5 7 | 2 1 | 56 | | 0.006523 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.206229 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.423269 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.740590 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.318714 | | 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.261528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.002848 Printed all double excitations greater than 0.199980 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321880 8.758795 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321878 8.758737 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -194.334091782425190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.3117 % / 0.8825 % ||T1||/||T2|| : 9.0960 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 | 55 | | 0.990031 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.045011 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.049985 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.035533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 0.910544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7143791720 19.4392461219 2 0.7486732063 20.3724342634 3 0.7734465077 21.0465500881 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.941590280409542 @@ 4 2 -193.907296246181517 @@ 4 3 -193.882522944700867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.4978 % Double Excitation Contribution : 90.5022 % ||T1||/||T2|| : 0.3240 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 | 37 | | -0.217541 | | 7 6 | 1 1 | 30 | | -0.217541 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.453733 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.194411 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.518118 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.518118 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.194411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.061637 Printed all double excitations greater than 0.190265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.8514 % Double Excitation Contribution : 42.1486 % ||T1||/||T2|| : 1.1716 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 | 37 | | -0.536951 | | 7 6 | 1 1 | 30 | | 0.536951 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.318743 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.318743 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.318743 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.318743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.152120 Printed all double excitations greater than 0.129844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3857 % Double Excitation Contribution : 24.6143 % ||T1||/||T2|| : 1.7501 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 | 37 | | 0.613316 | | 7 6 | 1 1 | 30 | | 0.613316 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.343370 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.160021 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.144405 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.144405 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.160021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.173650 Printed all double excitations greater than 0.099226 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= 0.773447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720403 19.603162 2 0.751388 20.446303 3 0.774904 21.086213 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= 0.774904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.720343 19.601518 2 0.751362 20.445597 3 0.774889 21.085808 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -193.881080246203510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3788 % Double Excitation Contribution : 88.6212 % ||T1||/||T2|| : 0.3583 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 | 37 | | -0.238129 | | 7 6 | 1 1 | 30 | | -0.238129 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.445166 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.196075 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.512686 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.512686 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.196075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.067465 Printed all double excitations greater than 0.188278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2866 % Double Excitation Contribution : 35.7134 % ||T1||/||T2|| : 1.3417 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 | 37 | | -0.566049 | | 7 6 | 1 1 | 30 | | 0.566049 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.292234 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.292234 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.292234 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.292234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.160358 Printed all double excitations greater than 0.119521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4195 % Double Excitation Contribution : 24.5805 % ||T1||/||T2|| : 1.7516 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 | 37 | | 0.613463 | | 7 6 | 1 1 | 30 | | 0.613463 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.348200 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.129965 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.162279 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.162279 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | 0.129965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.173689 Printed all double excitations greater than 0.099157 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721307 19.627769 2 0.751757 20.456350 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.721291 19.627330 2 0.751750 20.456166 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -193.904219143190147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7366 % Double Excitation Contribution : 88.2634 % ||T1||/||T2|| : 0.3647 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 | 37 | | -0.241846 | | 7 6 | 1 1 | 30 | | -0.241846 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.443551 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.196255 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.511702 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.511702 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.196255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.068517 Printed all double excitations greater than 0.187897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.2028 % Double Excitation Contribution : 34.7972 % ||T1||/||T2|| : 1.3689 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 | 37 | | -0.570071 | | 7 6 | 1 1 | 30 | | 0.570071 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.288259 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.288259 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.288259 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.288259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.161496 Printed all double excitations greater than 0.117978 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.721291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722512 19.660549 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.722512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.722463 19.659228 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -193.933506095906864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.6592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2078 % Double Excitation Contribution : 87.7922 % ||T1||/||T2|| : 0.3729 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 | 37 | | -0.246658 | | 7 6 | 1 1 | 30 | | -0.246658 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.441393 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.196679 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.510323 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.510323 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.196679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.069879 Printed all double excitations greater than 0.187395 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 0.874853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6779430965 18.4477700725 2 0.7047004558 19.1758748546 3 0.7256298793 19.7453934392 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -193.978026355906337 @@ 4 2 -193.951268996688412 @@ 4 3 -193.930339573171295 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5093 % Double Excitation Contribution (+/-): 0.1144 % / 90.3764 % ||T1||/||T2|| : 0.3242 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 | 37 | | -0.217714 | | 7 6 | 1 1 | 30 | | 0.217714 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.502960 | | 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.191663 | | 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.191663 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.525574 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.525574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.061674 Printed all double excitations greater than 0.190253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0329 % Double Excitation Contribution (+/-): 0.0289 % / 85.9382 % ||T1||/||T2|| : 0.4040 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 | 37 | | -0.264495 | | 7 6 | 1 1 | 30 | | -0.264495 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.398328 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.513134 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.513134 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.398328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.074921 Printed all double excitations greater than 0.185437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3985 % Double Excitation Contribution (+/-): 0.1508 % / 21.4507 % ||T1||/||T2|| : 1.9051 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 | 37 | | 0.624640 | | 7 6 | 1 1 | 30 | | 0.624640 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.295351 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.132828 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.132828 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.295351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.177086 Printed all double excitations greater than 0.092955 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= 0.725630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685326 18.648661 2 0.711839 19.370113 3 0.729383 19.847508 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= 0.729383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685151 18.643900 2 0.711676 19.365684 3 0.729341 19.846365 Converged root to diff. 0.000042 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -193.926628943093277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8726 % Double Excitation Contribution (+/-): 0.1170 % / 89.0104 % ||T1||/||T2|| : 0.3493 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 | 37 | | -0.232803 | | 7 6 | 1 1 | 30 | | 0.232803 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.498555 | | 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.191046 | | 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.191046 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.521424 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.521424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.065947 Printed all double excitations greater than 0.188815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8344 % Double Excitation Contribution (+/-): 0.0393 % / 79.1263 % ||T1||/||T2|| : 0.5130 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 | 37 | | -0.322250 | | 7 6 | 1 1 | 30 | | -0.322250 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.372642 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.499404 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.499404 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.372642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.091289 Printed all double excitations greater than 0.177950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4895 % Double Excitation Contribution (+/-): 0.1457 % / 17.3648 % ||T1||/||T2|| : 2.1705 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 | 37 | | 0.640752 | | 7 6 | 1 1 | 30 | | 0.640752 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.278625 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.278625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.181647 Printed all double excitations greater than 0.083691 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.711676 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685976 18.666354 2 0.712458 19.386965 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685942 18.665441 2 0.712429 19.386169 Converged root to diff. 0.000029 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -193.943540836596981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.0443 % Double Excitation Contribution (+/-): 0.1172 % / 88.8385 % ||T1||/||T2|| : 0.3524 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 | 37 | | -0.234634 | | 7 6 | 1 1 | 30 | | 0.234634 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.498024 | | 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.190972 | | 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.190972 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.520883 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.520883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.066466 Printed all double excitations greater than 0.188633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.9528 % Double Excitation Contribution (+/-): 0.0410 % / 78.0061 % ||T1||/||T2|| : 0.5304 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 | 37 | | -0.330782 | | 7 6 | 1 1 | 30 | | -0.330782 | +-----------------------------------------------------------------------------+ | 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | -0.367906 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.497371 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.497371 | | 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | -0.367906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.093708 Printed all double excitations greater than 0.176689 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687158 18.698520 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.687158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687107 18.697130 Converged root to diff. 0.000051 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -193.968862539423128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3057 % Double Excitation Contribution (+/-): 0.1177 % / 88.5766 % ||T1||/||T2|| : 0.3570 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 | 37 | | -0.237396 | | 7 6 | 1 1 | 30 | | 0.237396 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.497164 | | 4 1 6 6 | 2 4 1 1 | 54 56 | (-) 12503 | 0.190818 | | 4 1 6 6 | 1 5 1 1 | 53 57 | (-) 12570 | 0.190818 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.520103 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.520103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.067248 Printed all double excitations greater than 0.188355 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 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= 1.045267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3315513798 9.0219719811 2 0.3669104087 9.9841401020 3 0.7893463316 21.4792063052 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.324418072647518 @@ 5 2 -194.289059043738604 @@ 5 3 -193.866623120797982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7740 % Double Excitation Contribution : 3.2260 % ||T1||/||T2|| : 5.4771 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 | 83 | | 0.695076 | | 3 7 | 1 1 | 90 | | -0.695076 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040039 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.085064 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040039 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.085064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3826 % Double Excitation Contribution : 3.6174 % ||T1||/||T2|| : 5.1618 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 | 83 | | 0.693224 | | 3 7 | 1 1 | 90 | | 0.693224 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.059694 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.084534 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.059694 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.084534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196349 Printed all double excitations greater than 0.038039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0187 % Double Excitation Contribution : 99.9813 % ||T1||/||T2|| : 0.0137 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 | 83 | | 0.008861 | | 3 7 | 1 1 | 90 | | -0.008861 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.590511 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.365770 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.590511 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.365769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.002731 Printed all double excitations greater than 0.199981 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.789346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331137 9.010692 2 0.366285 9.967120 3 0.806202 21.937883 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.806202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331160 9.011314 2 0.366319 9.968047 3 0.805190 21.910326 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.805190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331158 9.011269 2 0.366316 9.967978 3 0.805251 21.911991 Converged root to diff. -0.000061 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -193.850718557755982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8225 % Double Excitation Contribution : 3.1775 % ||T1||/||T2|| : 5.5201 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 | 83 | | 0.695250 | | 3 7 | 1 1 | 90 | | -0.695250 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039453 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.084246 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039453 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.084246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196797 Printed all double excitations greater than 0.035651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4498 % Double Excitation Contribution : 3.5502 % ||T1||/||T2|| : 5.2123 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 | 83 | | 0.693465 | | 3 7 | 1 1 | 90 | | 0.693465 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.058701 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.083558 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.058701 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.083558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0159 % Double Excitation Contribution : 99.9841 % ||T1||/||T2|| : 0.0126 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 | 83 | | 0.008041 | | 2 6 | 3 1 | 85 | | 0.002650 | | 3 7 | 1 1 | 90 | | -0.008041 | | 3 7 | 3 1 | 92 | | -0.002650 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.589646 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.366179 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.589646 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.366179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.002521 Printed all double excitations greater than 0.199984 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330634 8.997009 2 0.365563 9.947473 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.365563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330633 8.996985 2 0.365562 9.947438 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.290407816808511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8928 % Double Excitation Contribution : 3.1072 % ||T1||/||T2|| : 5.5842 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 | 83 | | 0.695503 | | 3 7 | 1 1 | 90 | | -0.695503 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038624 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.083044 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038624 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.083044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196868 Printed all double excitations greater than 0.035254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5446 % Double Excitation Contribution : 3.4554 % ||T1||/||T2|| : 5.2858 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 | 83 | | 0.693805 | | 3 7 | 1 1 | 90 | | 0.693805 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.057330 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.082173 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.057330 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.082173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037177 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330601 8.996121 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.325368061840038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8973 % Double Excitation Contribution : 3.1027 % ||T1||/||T2|| : 5.5883 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 | 83 | | 0.695519 | | 3 7 | 1 1 | 90 | | -0.695519 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.038579 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.082973 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.038579 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.082973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035229 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 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= 0.985383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2896667554 7.8822333742 2 0.3168338357 8.6214872332 3 0.7650911220 20.8191884763 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -194.366302697040140 @@ 5 2 -194.339135616773177 @@ 5 3 -193.890878330451045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2610 % Double Excitation Contribution (+/-): 0.2301 % / 0.5089 % ||T1||/||T2|| : 11.5894 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 | 83 | | 0.702057 | | 3 7 | 1 1 | 90 | | 0.702057 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.024380 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020164 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026554 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020164 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026554 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.024380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1699 % Double Excitation Contribution (+/-): 0.1693 % / 0.6608 % ||T1||/||T2|| : 10.9298 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 | 83 | | 0.703312 | | 3 7 | 1 1 | 90 | | -0.703312 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.031423 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026760 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.031423 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0128 % Double Excitation Contribution (+/-): 0.0401 % / 99.9471 % ||T1||/||T2|| : 0.0113 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 | 83 | | 0.007887 | | 3 7 | 1 1 | 90 | | -0.007887 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.692375 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.692375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.002262 Printed all double excitations greater than 0.199987 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= 0.765091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289195 7.869389 2 0.316417 8.610152 3 0.778777 21.191609 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= 0.778777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289224 7.870197 2 0.316444 8.610871 3 0.777991 21.170219 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= 0.777991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289222 7.870138 2 0.316442 8.610815 3 0.778037 21.171453 Converged root to diff. -0.000045 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -193.877932842061654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2706 % Double Excitation Contribution (+/-): 0.2264 % / 0.5030 % ||T1||/||T2|| : 11.6658 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 | 83 | | 0.702090 | | 3 7 | 1 1 | 90 | | 0.702090 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.024054 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019930 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026323 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019930 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026323 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.024054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.017081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1805 % Double Excitation Contribution (+/-): 0.1673 % / 0.6522 % ||T1||/||T2|| : 11.0012 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 | 83 | | 0.703350 | | 3 7 | 1 1 | 90 | | -0.703350 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.031080 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026515 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.031080 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199179 Printed all double excitations greater than 0.018105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0115 % Double Excitation Contribution (+/-): 0.0415 % / 99.9470 % ||T1||/||T2|| : 0.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.007470 | | 3 7 | 1 1 | 90 | | -0.007470 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.691766 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.691766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.002145 Printed all double excitations greater than 0.199988 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= 0.316442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288481 7.849955 2 0.315789 8.593067 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= 0.315789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288479 7.849920 2 0.315788 8.593034 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -194.340181268081068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2875 % Double Excitation Contribution (+/-): 0.2201 % / 0.4924 % ||T1||/||T2|| : 11.8045 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 | 83 | | 0.702148 | | 3 7 | 1 1 | 90 | | 0.702148 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.023492 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019531 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025902 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019531 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025902 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.023492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.016882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1994 % Double Excitation Contribution (+/-): 0.1639 % / 0.6367 % ||T1||/||T2|| : 11.1314 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 | 83 | | 0.703417 | | 3 7 | 1 1 | 90 | | -0.703417 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.030466 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026078 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.030466 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017895 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288446 7.849005 Converged root to diff. 0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -194.367523808158211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.2198 % / 0.4919 % ||T1||/||T2|| : 11.8113 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 | 83 | | 0.702151 | | 3 7 | 1 1 | 90 | | 0.702151 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.023468 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019514 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025883 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019514 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025883 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.023468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016873 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.940712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3925310122 10.6813121870 2 0.4787094915 13.0263478973 3 0.7158031097 19.4779934356 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.263438440257602 @@ 6 2 -194.177259960978148 @@ 6 3 -193.940166342789411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6646 % Double Excitation Contribution : 3.3354 % ||T1||/||T2|| : 5.3834 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 | 53 | | 0.940668 | | 1 6 | 2 1 | 54 | | -0.281344 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052388 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.085894 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0431 % Double Excitation Contribution : 4.9569 % ||T1||/||T2|| : 4.3788 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 | 53 | | 0.270519 | | 1 6 | 2 1 | 54 | | 0.934895 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.086579 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.092832 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.102186 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.076880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.194980 Printed all double excitations greater than 0.044528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1443 % Double Excitation Contribution : 99.8557 % ||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 | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.032097 | | 1 6 | 2 1 | 54 | | -0.015734 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.585285 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.773770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.007597 Printed all double excitations greater than 0.199856 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.715803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392302 10.675092 2 0.478672 13.025319 3 0.731292 19.899459 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.731292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392316 10.675455 2 0.478676 13.025423 3 0.730315 19.872872 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.730315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392315 10.675422 2 0.478674 13.025390 3 0.730373 19.874451 Converged root to diff. -0.000058 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -193.925596800654091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7281 % Double Excitation Contribution : 3.2719 % ||T1||/||T2|| : 5.4372 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 | 53 | | 0.940549 | | 1 6 | 2 1 | 54 | | -0.282856 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.050319 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.085231 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2448 % Double Excitation Contribution : 4.7552 % ||T1||/||T2|| : 4.4754 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 | 53 | | 0.272792 | | 1 6 | 2 1 | 54 | | 0.935311 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.081447 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.088443 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.101319 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.076081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1368 % Double Excitation Contribution : 99.8632 % ||T1||/||T2|| : 0.0370 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 | 53 | | 0.033398 | | 1 6 | 2 1 | 54 | | -0.009343 | | 2 5 | 1 2 | 46 | | 0.007656 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.599459 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.762979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.007398 Printed all double excitations greater than 0.199863 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392109 10.669820 2 0.478612 13.023686 Converged root to diff. 0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.177357775431233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7892 % Double Excitation Contribution : 3.2108 % ||T1||/||T2|| : 5.4904 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 | 53 | | 0.940441 | | 1 6 | 2 1 | 54 | | -0.284289 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.048399 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.084536 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.060528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4263 % Double Excitation Contribution : 4.5737 % ||T1||/||T2|| : 4.5677 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 | 53 | | 0.274885 | | 1 6 | 2 1 | 54 | | 0.935666 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.076824 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.084388 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.100422 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.075242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042773 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392047 10.668150 Converged root to diff. 0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -194.263922138337051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8071 % Double Excitation Contribution : 3.1929 % ||T1||/||T2|| : 5.5063 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 | 53 | | 0.940492 | | 1 6 | 2 1 | 54 | | -0.284435 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.047855 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.084325 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.060318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035737 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.917688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666457651 9.9769387838 2 0.4716933777 12.8354297298 3 0.6989024237 19.0181023755 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -194.289323687322593 @@ 6 2 -194.184276074749619 @@ 6 3 -193.957067028787264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2189 % / 0.6781 % ||T1||/||T2|| : 10.5111 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 | 53 | | 0.967124 | | 1 6 | 2 1 | 54 | | -0.223980 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.019146 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.038709 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024139 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.032526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.3964 % / 1.0814 % ||T1||/||T2|| : 8.1651 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 | 53 | | 0.217316 | | 1 6 | 2 1 | 54 | | 0.966281 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.045447 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036352 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.045214 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030204 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039947 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.040757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8749 % Double Excitation Contribution (+/-): 12.6192 % / 86.5059 % ||T1||/||T2|| : 0.0939 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 | 53 | | 0.071461 | | 1 6 | 2 1 | 54 | | 0.058475 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.290172 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.385517 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.350205 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.769514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.018707 Printed all double excitations greater than 0.199123 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366382 9.969748 2 0.471583 12.832438 3 0.712906 19.399173 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366409 9.970492 2 0.471590 12.832630 3 0.712079 19.376665 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366407 9.970445 2 0.471588 12.832567 3 0.712128 19.378001 Converged root to diff. -0.000049 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -193.943840990918744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1179 % Double Excitation Contribution (+/-): 0.2159 % / 0.6662 % ||T1||/||T2|| : 10.6006 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 | 53 | | 0.967049 | | 1 6 | 2 1 | 54 | | -0.224629 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.038338 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023810 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.032221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5926 % Double Excitation Contribution (+/-): 0.3719 % / 1.0355 % ||T1||/||T2|| : 8.3697 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 | 53 | | 0.218530 | | 1 6 | 2 1 | 54 | | 0.966370 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.042856 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034578 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044807 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029868 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039552 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.038047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7156 % Double Excitation Contribution (+/-): 12.7582 % / 86.5262 % ||T1||/||T2|| : 0.0849 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 | 53 | | 0.065690 | | 1 6 | 2 1 | 54 | | 0.051121 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.278702 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.395795 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.351948 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.768118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.016918 Printed all double excitations greater than 0.199283 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= 0.471588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366158 9.963670 2 0.471464 12.829190 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= 0.471464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366158 9.963664 2 0.471464 12.829182 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -194.184505671717261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.2130 % / 0.6557 % ||T1||/||T2|| : 10.6822 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 | 53 | | 0.966973 | | 1 6 | 2 1 | 54 | | -0.225241 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037993 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023510 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6539 % Double Excitation Contribution (+/-): 0.3515 % / 0.9947 % ||T1||/||T2|| : 8.5607 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 | 53 | | 0.219616 | | 1 6 | 2 1 | 54 | | 0.966441 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.040528 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.032919 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044402 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029511 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039154 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.035719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023205 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366067 9.961194 Converged root to diff. 0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -194.289902291309801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.2120 % / 0.6515 % ||T1||/||T2|| : 10.7151 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 | 53 | | 0.966983 | | 1 6 | 2 1 | 54 | | -0.225313 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037857 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023393 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 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= 0.940712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3925310121 10.6813121844 2 0.4787094917 13.0263479024 3 0.7158031320 19.4779940433 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.263438440354349 @@ 7 2 -194.177259960792640 @@ 7 3 -193.940166320456058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6646 % Double Excitation Contribution : 3.3354 % ||T1||/||T2|| : 5.3834 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 | 56 | | 0.940668 | | 1 7 | 2 1 | 57 | | -0.281344 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052388 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061898 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.085894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0431 % Double Excitation Contribution : 4.9569 % ||T1||/||T2|| : 4.3788 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 | 56 | | 0.270519 | | 1 7 | 2 1 | 57 | | 0.934895 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.086579 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.092832 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.076880 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.102186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.194980 Printed all double excitations greater than 0.044528 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1443 % Double Excitation Contribution : 99.8557 % ||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 | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.032097 | | 1 7 | 2 1 | 57 | | -0.015734 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.585285 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.773770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.007597 Printed all double excitations greater than 0.199856 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.715803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392302 10.675092 2 0.478672 13.025319 3 0.731292 19.899459 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.731292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392316 10.675455 2 0.478676 13.025423 3 0.730315 19.872872 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.730315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392315 10.675422 2 0.478674 13.025390 3 0.730373 19.874451 Converged root to diff. -0.000058 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -193.925596800623936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7281 % Double Excitation Contribution : 3.2719 % ||T1||/||T2|| : 5.4372 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 | 56 | | 0.940549 | | 1 7 | 2 1 | 57 | | -0.282856 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.050319 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061218 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.085231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196701 Printed all double excitations greater than 0.036177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2448 % Double Excitation Contribution : 4.7552 % ||T1||/||T2|| : 4.4754 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 | 56 | | 0.272792 | | 1 7 | 2 1 | 57 | | 0.935311 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.081447 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.088443 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.076081 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.101319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195187 Printed all double excitations greater than 0.043613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1368 % Double Excitation Contribution : 99.8632 % ||T1||/||T2|| : 0.0370 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 | 56 | | 0.033398 | | 1 7 | 2 1 | 57 | | -0.009343 | | 3 5 | 1 2 | 46 | | 0.007656 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.599459 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.762979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.007398 Printed all double excitations greater than 0.199863 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392109 10.669820 2 0.478612 13.023686 Converged root to diff. 0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.177357775431801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7892 % Double Excitation Contribution : 3.2108 % ||T1||/||T2|| : 5.4904 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 | 56 | | 0.940441 | | 1 7 | 2 1 | 57 | | -0.284289 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.048399 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.060528 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.084536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4263 % Double Excitation Contribution : 4.5737 % ||T1||/||T2|| : 4.5677 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 | 56 | | 0.274885 | | 1 7 | 2 1 | 57 | | 0.935666 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.076824 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.084388 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.075242 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.100422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.195373 Printed all double excitations greater than 0.042773 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392047 10.668150 Converged root to diff. 0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -194.263922138336454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8071 % Double Excitation Contribution : 3.1929 % ||T1||/||T2|| : 5.5063 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 | 56 | | 0.940492 | | 1 7 | 2 1 | 57 | | -0.284435 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.047855 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.060318 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.084325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196781 Printed all double excitations greater than 0.035737 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 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= 0.917688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3666457651 9.9769387840 2 0.4716933777 12.8354297298 3 0.6989024234 19.0181023689 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -194.289323687314379 @@ 7 2 -194.184276074749334 @@ 7 3 -193.957067029028792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1030 % Double Excitation Contribution (+/-): 0.2189 % / 0.6781 % ||T1||/||T2|| : 10.5111 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 | 56 | | 0.967124 | | 1 7 | 2 1 | 57 | | -0.223980 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.019146 | | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024139 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.032526 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.038709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5222 % Double Excitation Contribution (+/-): 0.3964 % / 1.0814 % ||T1||/||T2|| : 8.1651 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 | 56 | | 0.217316 | | 1 7 | 2 1 | 57 | | 0.966281 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.040757 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.045447 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036351 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030204 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039947 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.045214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8749 % Double Excitation Contribution (+/-): 12.6192 % / 86.5059 % ||T1||/||T2|| : 0.0939 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 | 56 | | 0.071461 | | 1 7 | 2 1 | 57 | | 0.058475 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.350205 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.290191 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.385536 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.769494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.018707 Printed all double excitations greater than 0.199123 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366382 9.969748 2 0.471583 12.832438 3 0.712906 19.399173 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366409 9.970492 2 0.471590 12.832630 3 0.712079 19.376665 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366407 9.970445 2 0.471588 12.832567 3 0.712128 19.378001 Converged root to diff. -0.000049 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -193.943840990899673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1179 % Double Excitation Contribution (+/-): 0.2159 % / 0.6662 % ||T1||/||T2|| : 10.6006 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 | 56 | | 0.967049 | | 1 7 | 2 1 | 57 | | -0.224629 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023810 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.032221 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.038338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199116 Printed all double excitations greater than 0.018784 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5926 % Double Excitation Contribution (+/-): 0.3719 % / 1.0355 % ||T1||/||T2|| : 8.3697 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 | 56 | | 0.218530 | | 1 7 | 2 1 | 57 | | 0.966370 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.038047 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.042856 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034577 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029868 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039552 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.023727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7156 % Double Excitation Contribution (+/-): 12.7583 % / 86.5262 % ||T1||/||T2|| : 0.0849 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 | 56 | | 0.065690 | | 1 7 | 2 1 | 57 | | 0.051121 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.351948 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.278697 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.395790 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | -0.768123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.016918 Printed all double excitations greater than 0.199283 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= 0.471588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366158 9.963670 2 0.471464 12.829190 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= 0.471464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366158 9.963664 2 0.471464 12.829182 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -194.184505671727010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1313 % Double Excitation Contribution (+/-): 0.2130 % / 0.6557 % ||T1||/||T2|| : 10.6822 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 | 56 | | 0.966973 | | 1 7 | 2 1 | 57 | | -0.225241 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023510 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031927 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6539 % Double Excitation Contribution (+/-): 0.3515 % / 0.9947 % ||T1||/||T2|| : 8.5607 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 | 56 | | 0.219616 | | 1 7 | 2 1 | 57 | | 0.966441 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.035719 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.040528 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.032919 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029511 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039154 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023205 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.366158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.366067 9.961194 Converged root to diff. 0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -194.289902291309147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1365 % Double Excitation Contribution (+/-): 0.2120 % / 0.6515 % ||T1||/||T2|| : 10.7151 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 | 56 | | 0.966983 | | 1 7 | 2 1 | 57 | | -0.225313 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023393 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031820 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018584 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 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= 1.012101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3314918516 9.0203521375 2 0.3369786550 9.1696556514 3 0.7616704608 20.7261075501 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.324477600806546 @@ 8 2 -194.318990797460287 @@ 8 3 -193.894298991650317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7812 % Double Excitation Contribution : 3.2188 % ||T1||/||T2|| : 5.4834 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 | 37 | | 0.695101 | | 3 6 | 1 1 | 30 | | 0.695101 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.057557 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.067339 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.057557 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.067339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196755 Printed all double excitations greater than 0.035882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0010 % Double Excitation Contribution : 2.9990 % ||T1||/||T2|| : 5.6872 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 | 37 | | 0.695824 | | 3 6 | 1 1 | 30 | | -0.695824 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053456 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067798 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.053456 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.067798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196978 Printed all double excitations greater than 0.034635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0419 % Double Excitation Contribution : 99.9581 % ||T1||/||T2|| : 0.0205 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 | 37 | | -0.014324 | | 3 6 | 1 1 | 30 | | 0.014324 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.691671 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.691671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.004095 Printed all double excitations greater than 0.199958 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= 0.761670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331098 9.009642 2 0.336566 9.158422 3 0.780555 21.239994 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= 0.780555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331122 9.010296 2 0.336592 9.159134 3 0.779258 21.204695 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= 0.779258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331120 9.010239 2 0.336590 9.159074 3 0.779348 21.207130 Converged root to diff. -0.000089 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -193.876621752907738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8272 % Double Excitation Contribution : 3.1728 % ||T1||/||T2|| : 5.5243 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 | 37 | | 0.695267 | | 3 6 | 1 1 | 30 | | 0.695267 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.056902 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.066654 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.056902 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.066654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0433 % Double Excitation Contribution : 2.9567 % ||T1||/||T2|| : 5.7290 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 | 37 | | 0.695976 | | 3 6 | 1 1 | 30 | | -0.695976 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.052807 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.067097 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.052807 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.067097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0368 % Double Excitation Contribution : 99.9632 % ||T1||/||T2|| : 0.0192 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 | 37 | | -0.013409 | | 3 6 | 1 1 | 30 | | 0.013409 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.690487 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.690487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.003838 Printed all double excitations greater than 0.199963 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330605 8.996223 2 0.336048 9.144336 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330604 8.996206 2 0.336048 9.144318 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.319921936257941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8969 % Double Excitation Contribution : 3.1031 % ||T1||/||T2|| : 5.5880 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 | 37 | | 0.695517 | | 3 6 | 1 1 | 30 | | 0.695517 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.055921 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.065629 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.055921 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.065629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1075 % Double Excitation Contribution : 2.8925 % ||T1||/||T2|| : 5.7942 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 | 37 | | 0.696207 | | 3 6 | 1 1 | 30 | | -0.696207 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.051828 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.066040 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.051828 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.066040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197086 Printed all double excitations greater than 0.034015 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330598 8.996035 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.325371232812955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8969 % Double Excitation Contribution : 3.1031 % ||T1||/||T2|| : 5.5880 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 | 37 | | 0.695517 | | 3 6 | 1 1 | 30 | | 0.695517 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.055921 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.065629 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.055921 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.065629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035231 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 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= 0.972823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3168095605 8.6208266733 2 0.3392838168 9.2323822940 3 0.7387374277 20.1020679745 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -194.339159891903762 @@ 8 2 -194.316685635688742 @@ 8 3 -193.917232024780873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1706 % Double Excitation Contribution (+/-): 0.1691 % / 0.6603 % ||T1||/||T2|| : 10.9345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703314 | | 3 6 | 1 1 | 30 | | 0.703314 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.027690 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030461 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027690 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.030461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.199169 Printed all double excitations greater than 0.018215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0778 % Double Excitation Contribution (+/-): 0.1856 % / 0.7367 % ||T1||/||T2|| : 10.3650 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 | 37 | | -0.703252 | | 3 6 | 1 1 | 30 | | 0.703252 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.029616 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030399 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.029616 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.030399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199076 Printed all double excitations greater than 0.019207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1168 % Double Excitation Contribution (+/-): 74.1075 % / 25.7757 % ||T1||/||T2|| : 0.0342 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 | 37 | | -0.023743 | | 3 6 | 1 1 | 30 | | 0.023743 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.847853 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.303394 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.303394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.006836 Printed all double excitations greater than 0.199883 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= 0.738737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316373 8.608944 2 0.338904 9.222049 3 0.754821 20.539733 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= 0.754821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316403 8.609765 2 0.338944 9.223134 3 0.753807 20.512126 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= 0.753807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316400 8.609694 2 0.338941 9.223065 3 0.753871 20.513876 Converged root to diff. -0.000064 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -193.902098343646287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1816 % Double Excitation Contribution (+/-): 0.1671 % / 0.6512 % ||T1||/||T2|| : 11.0089 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 | 37 | | 0.703354 | | 3 6 | 1 1 | 30 | | 0.703354 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.027376 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030155 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027376 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.030155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199180 Printed all double excitations greater than 0.018093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0920 % Double Excitation Contribution (+/-): 0.1829 % / 0.7251 % ||T1||/||T2|| : 10.4466 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 | 37 | | -0.703303 | | 3 6 | 1 1 | 30 | | 0.703303 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.029284 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.030066 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.029284 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.030066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1048 % Double Excitation Contribution (+/-): 71.6844 % / 28.2108 % ||T1||/||T2|| : 0.0324 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 | 37 | | -0.022414 | | 3 6 | 1 1 | 30 | | 0.022414 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.833400 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.317081 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.317081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.006474 Printed all double excitations greater than 0.199895 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= 0.338941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315816 8.593787 2 0.338415 9.208733 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= 0.338415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315815 8.593759 2 0.338414 9.208706 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -194.317555716373960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1986 % Double Excitation Contribution (+/-): 0.1640 % / 0.6374 % ||T1||/||T2|| : 11.1258 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 | 37 | | 0.703414 | | 3 6 | 1 1 | 30 | | 0.703414 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.026899 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.029689 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026899 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1116 % Double Excitation Contribution (+/-): 0.1793 % / 0.7091 % ||T1||/||T2|| : 10.5621 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 | 37 | | -0.703373 | | 3 6 | 1 1 | 30 | | 0.703373 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.028806 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.029600 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.028806 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.018851 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315771 8.592577 Converged root to diff. 0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -194.340198046849935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1986 % Double Excitation Contribution (+/-): 0.1640 % / 0.6374 % ||T1||/||T2|| : 11.1258 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 | 37 | | 0.703414 | | 3 6 | 1 1 | 30 | | 0.703414 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.026899 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.029689 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026899 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9964 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017904 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -194.1266852920 Total MP2 energy: -194.6458653833 Total CC2 energy: -194.6474469881 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7779341 | 21.16866 | 170736.791 | 98.56 | | ^1Ag | 2 | 0.9390056 | 25.55164 | 206087.909 | 97.63 | | ^1Ag | 3 | 1.3265550 | 36.09740 | 291145.173 | 90.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7093907 | 19.30350 | 155693.268 | 99.59 | | ^3Ag | 2 | 0.7441486 | 20.24931 | 163321.738 | 99.50 | | ^3Ag | 3 | 1.2666684 | 34.46780 | 278001.567 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3337914 | 9.08293 | 73258.751 | 96.93 | | ^1B3u | 2 | 1.2475618 | 33.94788 | 273808.156 | 96.07 | | ^1B3u | 3 | 1.3684992 | 37.23876 | 300350.863 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3153101 | 8.58002 | 69202.559 | 99.02 | | ^3B3u | 2 | 1.2086857 | 32.89001 | 265275.846 | 99.00 | | ^3B3u | 3 | 1.3531727 | 36.82170 | 296987.082 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3337914 | 9.08293 | 73258.738 | 96.93 | | ^1B2u | 2 | 1.2475618 | 33.94788 | 273808.168 | 96.07 | | ^1B2u | 3 | 1.3684991 | 37.23875 | 300350.833 | 95.89 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3153099 | 8.58002 | 69202.527 | 99.02 | | ^3B2u | 2 | 1.2086858 | 32.89001 | 265275.869 | 99.00 | | ^3B2u | 3 | 1.3531726 | 36.82170 | 296987.050 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7705087 | 20.96661 | 169107.103 | 98.33 | | ^1B1g | 2 | 0.7779339 | 21.16866 | 170736.748 | 98.06 | | ^1B1g | 3 | 1.3995565 | 38.08387 | 307167.152 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7441486 | 20.24931 | 163321.738 | 99.50 | | ^3B1g | 2 | 0.7703492 | 20.96227 | 169072.097 | 99.41 | | ^3B1g | 3 | 1.3995538 | 38.08380 | 307166.552 | 0.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3297711 | 8.97353 | 72376.389 | 97.81 | | ^1B1u | 2 | 0.3648258 | 9.92741 | 80069.999 | 97.51 | | ^1B1u | 3 | 1.3447303 | 36.59197 | 295134.184 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2865307 | 7.79690 | 62886.221 | 99.41 | | ^3B1u | 2 | 0.3136423 | 8.53464 | 68836.534 | 99.34 | | ^3B1u | 3 | 1.2818949 | 34.88214 | 281343.412 | 98.87 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3914689 | 10.65241 | 85917.501 | 97.78 | | ^1B2g | 2 | 0.4782277 | 13.01324 | 104958.853 | 97.25 | | ^1B2g | 3 | 1.2838396 | 34.93505 | 281770.221 | 98.72 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3648887 | 9.92913 | 80083.823 | 99.32 | | ^3B2g | 2 | 0.4699588 | 12.78823 | 103144.030 | 99.13 | | ^3B2g | 3 | 1.2502701 | 34.02158 | 274402.576 | 99.57 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3914689 | 10.65241 | 85917.486 | 97.78 | | ^1B3g | 2 | 0.4782281 | 13.01325 | 104958.928 | 97.25 | | ^1B3g | 3 | 1.2838395 | 34.93505 | 281770.209 | 98.72 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3648888 | 9.92913 | 80083.833 | 99.32 | | ^3B3g | 2 | 0.4699587 | 12.78823 | 103144.012 | 99.13 | | ^3B3g | 3 | 1.2502699 | 34.02157 | 274402.521 | 99.57 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3297711 | 8.97353 | 72376.382 | 97.81 | | ^1Au | 2 | 0.3349030 | 9.11318 | 73502.719 | 97.91 | | ^1Au | 3 | 1.5244299 | 41.48185 | 334573.695 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3136423 | 8.53464 | 68836.534 | 99.34 | | ^3Au | 2 | 0.3366769 | 9.16144 | 73892.033 | 99.28 | | ^3Au | 3 | 1.5244047 | 41.48116 | 334568.157 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -193.8695129203 2 ^1Ag -193.7084413723 3 ^1Ag -193.3208919626 1 ^3Ag -193.9380562550 2 ^3Ag -193.9032983911 3 ^3Ag -193.3807786347 1 ^1B3u -194.3136555537 2 ^1B3u -193.3998852230 3 ^1B3u -193.2789477520 1 ^3B3u -194.3321369264 2 ^3B3u -193.4387612891 3 ^3B3u -193.2942742641 1 ^1B2u -194.3136556153 2 ^1B2u -193.3998851693 3 ^1B2u -193.2789478847 1 ^3B2u -194.3321370710 2 ^3B2u -193.4387611838 3 ^3B2u -193.2942744082 1 ^1B1g -193.8769383267 2 ^1B1g -193.8695131149 3 ^1B1g -193.2478904501 1 ^3B1g -193.9032983911 2 ^3B1g -193.8770978234 3 ^3B1g -193.2478931844 1 ^1B1u -194.3176758932 2 ^1B1u -194.2826212261 3 ^1B1u -193.3027166884 1 ^3B1u -194.3609162797 2 ^3B1u -194.3338046573 3 ^3B1u -193.3655520694 1 ^1B2g -194.2559780450 2 ^1B2g -194.1692192613 3 ^1B2g -193.3636073867 1 ^3B2g -194.2825582401 2 ^3B2g -194.1774882033 3 ^3B2g -193.3971768480 1 ^1B3g -194.2559781149 2 ^1B3g -194.1692189188 3 ^1B3g -193.3636074413 1 ^3B3g -194.2825581926 2 ^3B3g -194.1774882848 3 ^3B3g -193.3971770951 1 ^1Au -194.3176759247 2 ^1Au -194.3125439531 3 ^1Au -193.1230170530 1 ^3Au -194.3338046592 2 ^3Au -194.3107701114 3 ^3Au -193.1230422857 Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6474469881 Total CCSD energy: -194.6464801479 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7709263 | 20.97797 | 169198.765 | 96.79 | | ^1Ag | 2 | 0.8735898 | 23.77159 | 191730.805 | 4.43 | | ^1Ag | 3 | 0.9105437 | 24.77715 | 199841.231 | 2.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7051455 | 19.18798 | 154761.539 | 99.47 | | ^3Ag | 2 | 0.7396242 | 20.12620 | 162328.753 | 99.19 | | ^3Ag | 3 | 0.8985073 | 24.44963 | 197199.560 | 0.28 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3389622 | 9.22363 | 74393.612 | 96.84 | | ^1B3u | 2 | 0.9456000 | 25.73109 | 207535.214 | 0.01 | | ^1B3u | 3 | 1.0427405 | 28.37441 | 228855.085 | 1.70 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3199735 | 8.70692 | 70226.066 | 99.09 | | ^3B3u | 2 | 0.8913211 | 24.25408 | 195622.365 | 0.01 | | ^3B3u | 3 | 0.9408805 | 25.60266 | 206499.398 | 0.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3389622 | 9.22363 | 74393.612 | 96.84 | | ^1B2u | 2 | 0.9456000 | 25.73109 | 207535.215 | 0.01 | | ^1B2u | 3 | 1.0427405 | 28.37441 | 228855.085 | 1.70 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3199735 | 8.70692 | 70226.066 | 99.09 | | ^3B2u | 2 | 0.8913211 | 24.25408 | 195622.363 | 0.01 | | ^3B2u | 3 | 0.9408805 | 25.60266 | 206499.401 | 0.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7654086 | 20.82783 | 167987.770 | 96.62 | | ^1B1g | 2 | 0.7709263 | 20.97797 | 169198.772 | 94.87 | | ^1B1g | 3 | 0.9105435 | 24.77715 | 199841.204 | 1.49 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7396239 | 20.12619 | 162328.675 | 99.19 | | ^3B1g | 2 | 0.7638411 | 20.78517 | 167643.731 | 98.72 | | ^3B1g | 3 | 0.8748527 | 23.80595 | 192007.977 | 4.52 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3295254 | 8.96684 | 72322.458 | 97.44 | | ^1B1u | 2 | 0.3650370 | 9.93316 | 80116.355 | 97.20 | | ^1B1u | 3 | 1.0452673 | 28.44317 | 229409.653 | 0.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2859931 | 7.78227 | 62768.230 | 99.41 | | ^3B1u | 2 | 0.3138666 | 8.54074 | 68885.754 | 99.33 | | ^3B1u | 3 | 0.9853834 | 26.81365 | 216266.667 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3918062 | 10.66159 | 85991.517 | 97.46 | | ^1B2g | 2 | 0.4792863 | 13.04204 | 105191.187 | 96.83 | | ^1B2g | 3 | 0.9407125 | 25.59809 | 206462.517 | 0.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3651051 | 9.93502 | 80131.315 | 99.30 | | ^3B2g | 2 | 0.4712151 | 12.82242 | 103419.760 | 99.10 | | ^3B2g | 3 | 0.9176882 | 24.97157 | 201409.275 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3918062 | 10.66159 | 85991.522 | 97.46 | | ^1B3g | 2 | 0.4792863 | 13.04204 | 105191.188 | 96.83 | | ^1B3g | 3 | 0.9407122 | 25.59808 | 206462.452 | 0.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3651051 | 9.93502 | 80131.316 | 99.30 | | ^3B3g | 2 | 0.4712151 | 12.82242 | 103419.760 | 99.10 | | ^3B3g | 3 | 0.9176882 | 24.97157 | 201409.275 | 0.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3295254 | 8.96684 | 72322.455 | 97.44 | | ^1Au | 2 | 0.3347392 | 9.10872 | 73466.758 | 97.61 | | ^1Au | 3 | 1.0121005 | 27.54066 | 222130.382 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3138665 | 8.54074 | 68885.726 | 99.33 | | ^3Au | 2 | 0.3369623 | 9.16921 | 73954.683 | 99.27 | | ^3Au | 3 | 0.9728235 | 26.47187 | 213510.070 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -193.8755538408 2 ^1Ag -193.7728903152 3 ^1Ag -193.7359364954 1 ^3Ag -193.9413346843 2 ^3Ag -193.9068559216 3 ^3Ag -193.7479728340 1 ^1B3u -194.3075179058 2 ^1B3u -193.7008801255 3 ^1B3u -193.6037396484 1 ^3B3u -194.3265066457 2 ^3B3u -193.7551590611 3 ^3B3u -193.7055996519 1 ^1B2u -194.3075179060 2 ^1B2u -193.7008801244 3 ^1B2u -193.6037396485 1 ^3B2u -194.3265066451 2 ^3B2u -193.7551590704 3 ^3B2u -193.7055996397 1 ^1B1g -193.8810715410 2 ^1B1g -193.8755538094 3 ^1B1g -193.7359366145 1 ^3B1g -193.9068562757 2 ^3B1g -193.8826390973 3 ^3B1g -193.7716274236 1 ^1B1u -194.3169547801 2 ^1B1u -194.2814431732 3 ^1B1u -193.6012128494 1 ^3B1u -194.3604870442 2 ^3B1u -194.3326135544 3 ^3B1u -193.6610966993 1 ^1B2g -194.2546739637 2 ^1B2g -194.1671938306 3 ^1B2g -193.7057676950 1 ^3B2g -194.2813750073 2 ^3B2g -194.1752650448 3 ^3B2g -193.7287919578 1 ^1B3g -194.2546739414 2 ^1B3g -194.1671938268 3 ^1B3g -193.7057679926 1 ^3B3g -194.2813750056 2 ^3B3g -194.1752650444 3 ^3B3g -193.7287919591 1 ^1Au -194.3169547931 2 ^1Au -194.3117409660 3 ^1Au -193.6343796475 1 ^3Au -194.3326136845 2 ^3Au -194.3095178157 3 ^3Au -193.6736566805 Total SCF energy: -194.1266852920 Total RSTAR energy: -194.6464801479 Total CC3 energy: -194.6559694524 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6973535 | 18.97595 | 153051.394 | 0.13 | | ^1Ag | 2 | 0.7224726 | 19.65948 | 158564.416 | 20.43 | | ^1Ag | 3 | 0.7749039 | 21.08621 | 170071.746 | 84.70 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6973761 | 18.97657 | 153056.359 | 87.72 | | ^3Ag | 2 | 0.7124280 | 19.38615 | 156359.868 | 21.95 | | ^3Ag | 3 | 0.7266265 | 19.77251 | 159476.089 | 68.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3400262 | 9.25258 | 74627.123 | 95.88 | | ^1B3u | 2 | 0.7464362 | 20.31156 | 163823.798 | 0.02 | | ^1B3u | 3 | 0.8514961 | 23.17039 | 186881.790 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3218777 | 8.75874 | 70643.982 | 98.81 | | ^3B3u | 2 | 0.7099113 | 19.31767 | 155807.522 | 0.02 | | ^3B3u | 3 | 0.7515001 | 20.44936 | 164935.211 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3400262 | 9.25258 | 74627.123 | 95.88 | | ^1B2u | 2 | 0.7464362 | 20.31156 | 163823.798 | 0.02 | | ^1B2u | 3 | 0.8514961 | 23.17039 | 186881.790 | 0.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3218777 | 8.75874 | 70643.982 | 98.81 | | ^3B2u | 2 | 0.7099113 | 19.31767 | 155807.522 | 0.02 | | ^3B2u | 3 | 0.7515001 | 20.44936 | 164935.212 | 0.29 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7224634 | 19.65923 | 158562.377 | 12.21 | | ^1B1g | 2 | 0.7517503 | 20.45617 | 164990.120 | 65.20 | | ^1B1g | 3 | 0.7748892 | 21.08581 | 170068.521 | 75.42 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6871069 | 18.69713 | 150802.535 | 11.31 | | ^3B1g | 2 | 0.7124286 | 19.38617 | 156360.006 | 21.95 | | ^3B1g | 3 | 0.7293405 | 19.84636 | 160071.738 | 82.49 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3306014 | 8.99612 | 72558.618 | 96.90 | | ^1B1u | 2 | 0.3655616 | 9.94744 | 80231.504 | 96.54 | | ^1B1u | 3 | 0.8052509 | 21.91199 | 176732.142 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2884456 | 7.84901 | 63306.501 | 99.29 | | ^3B1u | 2 | 0.3157882 | 8.59303 | 69307.495 | 99.20 | | ^3B1u | 3 | 0.7780366 | 21.17145 | 170759.297 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3920473 | 10.66815 | 86044.439 | 96.81 | | ^1B2g | 2 | 0.4786117 | 13.02369 | 105043.120 | 95.43 | | ^1B2g | 3 | 0.7303727 | 19.87445 | 160298.267 | 0.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3660672 | 9.96119 | 80342.455 | 99.14 | | ^3B2g | 2 | 0.4714638 | 12.82918 | 103474.339 | 98.65 | | ^3B2g | 3 | 0.7121285 | 19.37800 | 156294.130 | 0.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3920473 | 10.66815 | 86044.439 | 96.81 | | ^1B3g | 2 | 0.4786117 | 13.02369 | 105043.120 | 95.43 | | ^1B3g | 3 | 0.7303727 | 19.87445 | 160298.267 | 0.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3660672 | 9.96119 | 80342.455 | 99.14 | | ^3B3g | 2 | 0.4714638 | 12.82918 | 103474.339 | 98.65 | | ^3B3g | 3 | 0.7121285 | 19.37800 | 156294.130 | 0.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3305982 | 8.99604 | 72557.922 | 96.90 | | ^1Au | 2 | 0.3360475 | 9.14432 | 73753.904 | 97.11 | | ^1Au | 3 | 0.7793477 | 21.20713 | 171047.047 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3157714 | 8.59258 | 69303.812 | 99.20 | | ^3Au | 2 | 0.3384137 | 9.20871 | 74273.229 | 99.11 | | ^3Au | 3 | 0.7538711 | 20.51388 | 165455.582 | 0.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -193.9586159847 2 ^1Ag -193.9334968081 3 ^1Ag -193.8810655524 1 ^3Ag -193.9585933606 2 ^3Ag -193.9435414673 3 ^3Ag -193.9293429188 1 ^1B3u -194.3159432596 2 ^1B3u -193.9095332973 3 ^1B3u -193.8044733588 1 ^3B3u -194.3340917824 2 ^3B3u -193.9460581404 3 ^3B3u -193.9044693289 1 ^1B2u -194.3159432596 2 ^1B2u -193.9095332973 3 ^1B2u -193.8044733585 1 ^3B2u -194.3340917824 2 ^3B2u -193.9460581406 3 ^3B2u -193.9044693232 1 ^1B1g -193.9335060959 2 ^1B1g -193.9042191432 3 ^1B1g -193.8810802462 1 ^3B1g -193.9688625394 2 ^3B1g -193.9435408366 3 ^3B1g -193.9266289431 1 ^1B1u -194.3253680618 2 ^1B1u -194.2904078168 3 ^1B1u -193.8507185578 1 ^3B1u -194.3675238082 2 ^3B1u -194.3401812681 3 ^3B1u -193.8779328421 1 ^1B2g -194.2639221383 2 ^1B2g -194.1773577754 3 ^1B2g -193.9255968007 1 ^3B2g -194.2899022913 2 ^3B2g -194.1845056717 3 ^3B2g -193.9438409909 1 ^1B3g -194.2639221383 2 ^1B3g -194.1773577754 3 ^1B3g -193.9255968006 1 ^3B3g -194.2899022913 2 ^3B3g -194.1845056717 3 ^3B3g -193.9438409909 1 ^1Au -194.3253712328 2 ^1Au -194.3199219363 3 ^1Au -193.8766217529 1 ^3Au -194.3401980468 2 ^3Au -194.3175557164 3 ^3Au -193.9020983436 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30695.586 6058.378 Date and time (Linux) : Wed Oct 9 11:46:26 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 31 minutes 36 seconds Total wall time used in DALTON: 1 hour 40 minutes 59 seconds Date and time (Linux) : Wed Oct 9 11:46:26 2019 Host name : nazare078.cluster