************************************************************************ *************** 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 10:09:28 2019 Host name : nazare086.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 2.600 ******************************************************************* *********** 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 1.30000000 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 1.3000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.981920 0.000000 1.000000 0.000000 IC 17.981920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28104.84 MHz ( 0.937477 cm-1) @ Nuclear repulsion energy : 31.153846153846 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 0.38 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.10 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 -26.386051 -1.806110 -0.790261 Huckel EHT eigenvalues for symmetry : 2 -0.804982 Huckel EHT eigenvalues for symmetry : 3 -0.804982 Huckel EHT eigenvalues for symmetry : 5 -26.386099 -1.446408 -0.555470 Huckel EHT eigenvalues for symmetry : 6 -0.655018 Huckel EHT eigenvalues for symmetry : 7 -0.655018 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:09:29 2019 Host name : nazare086.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 -198.620845115 2.02D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001451 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.749874758 4.39D-01 -1.29D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999566 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.756253545 9.34D-02 -6.38D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001549 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.756873295 3.13D-02 -6.20D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000702 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.756921621 6.48D-03 -4.83D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000967 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.756923732 6.27D-04 -2.11D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000917 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.756923758 7.35D-05 -2.56D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000920 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.756923758 5.74D-06 -4.31D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000919 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.756923758 4.27D-07 -2.61D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.756923758207 4.27D-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 -26.42575790 -1.78338030 -0.76379789 0.68361229 0.94251813 2.07615996 2.43540560 3.21597631 3.88106240 6.72623929 7.11472336 8.70305753 8.84023441 9.71920651 13.33471514 21.99533087 2 B3u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411 7.31166506 8.71824964 8.86585281 3 B2u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411 7.31166506 8.71824964 8.86585281 4 B1g 2.07615996 7.11472336 8.70305753 5 B1u -26.42549582 -1.48725499 0.12305630 0.77651489 1.22923046 2.33472380 3.20816566 3.44453548 5.39955526 7.46617557 8.46739715 8.86584829 9.21338400 11.54269173 14.54158054 22.35959564 6 B2g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146 7.85049862 9.02056640 9.48015276 7 B3g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146 7.85049862 9.02056640 9.48015276 8 Au 2.33472380 7.46617557 8.86584829 E(LUMO) : 0.12305630 au (symmetry 5) - E(HOMO) : -0.65751666 au (symmetry 6) ------------------------------------------ gap : 0.78057296 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.166 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.756923758207 @ Nuclear repulsion: 31.153846153846 @ Electronic energy: -229.910769912053 @ Final gradient norm: 0.000000427397 Date and time (Linux) : Wed Oct 9 10:09:29 2019 Host name : nazare086.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 0.7038 -0.0025 0.0034 0.0369 0.0035 -0.0000 0.0540 2 F :s -0.0117 0.6592 0.1754 -0.2049 0.0345 -0.0000 0.3890 3 F :s 0.0039 0.0022 -0.0074 -0.5173 0.1161 -0.0000 0.0491 4 F :s 0.0012 -0.0405 0.0968 2.0598 -0.1988 0.0000 -0.3193 5 F :pz -0.0019 -0.0927 0.6256 -0.0678 -0.0722 0.0000 -0.2599 6 F :pz 0.0007 -0.0168 0.0342 -0.1199 -1.0538 -0.0000 -0.3091 7 F :pz 0.0006 0.0180 -0.0146 0.1998 1.0080 -0.0000 0.4035 8 F :dxx 0.0009 -0.0003 0.0009 -0.0516 0.0079 0.0053 0.0072 9 F :dyy 0.0009 -0.0003 0.0009 -0.0516 0.0079 -0.0053 0.0072 10 F :dzz 0.0008 0.0021 -0.0047 -0.0538 0.0170 -0.0000 -0.0140 11 F :dxx 0.0016 0.0001 -0.0019 -0.3641 0.0667 -0.3464 0.2065 12 F :dyy 0.0016 0.0001 -0.0019 -0.3641 0.0667 0.3464 0.2065 13 F :dzz 0.0015 0.0108 -0.0255 -0.3786 0.1340 -0.0000 -0.3460 14 F :fxxz 0.0001 0.0015 -0.0029 0.0117 0.0672 0.0069 0.0275 15 F :fyyz 0.0001 0.0015 -0.0029 0.0117 0.0672 -0.0069 0.0275 16 F :fzzz 0.0001 -0.0005 0.0003 0.0081 0.0715 0.0000 0.0192 Orbital 8 9 10 11 12 13 1 F :s -0.6558 0.0524 0.2812 -0.0000 -0.0000 0.0500 2 F :s -3.0089 0.1625 0.9227 -0.0000 -0.0000 0.1959 3 F :s 0.9892 -0.0267 -0.3537 0.0000 0.0000 -0.0915 4 F :s -0.7151 0.0390 -0.1111 0.0000 -0.0000 -0.0074 5 F :pz 0.0358 2.4886 -0.1348 0.0000 -0.0000 -0.1295 6 F :pz -0.0458 -4.0088 1.0969 -0.0000 0.0000 2.8510 7 F :pz 0.0683 -0.0995 -0.1834 0.0000 -0.0000 -0.4256 8 F :dxx 0.1397 -0.0090 -0.0910 -0.0199 0.4070 0.1369 9 F :dyy 0.1397 -0.0090 -0.0910 0.0199 -0.4070 0.1369 10 F :dzz 0.1414 -0.0007 -0.0211 -0.0000 0.0000 -0.3189 11 F :dxx 0.8436 0.0463 -0.1153 -0.0077 -0.1934 -0.1464 12 F :dyy 0.8436 0.0463 -0.1153 0.0077 0.1934 -0.1464 13 F :dzz 0.6795 -0.1327 -0.1527 0.0000 0.0000 0.1430 14 F :fxxz -0.0065 0.2745 0.1070 -0.3497 -0.0227 -0.4776 15 F :fyyz -0.0065 0.2745 0.1070 0.3497 0.0227 -0.4776 16 F :fzzz 0.0055 0.2887 -0.3209 0.0000 -0.0000 -0.4283 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495 2 F :px 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219 3 F :px -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287 4 F :dxz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053 5 F :dxz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621 6 F :fxxx -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857 7 F :fxyy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857 8 F :fxzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435 Orbital 8 1 F :px 0.0635 2 F :px 3.1744 3 F :px -0.4230 4 F :dxz 0.0972 5 F :dxz -0.0179 6 F :fxxx -0.5282 7 F :fxyy -0.5282 8 F :fxzz -0.5719 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495 2 F :py 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219 3 F :py -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287 4 F :dyz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053 5 F :dyz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621 6 F :fxxy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857 7 F :fyyy -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857 8 F :fyzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435 Orbital 8 1 F :py 0.0635 2 F :py 3.1744 3 F :py -0.4230 4 F :dyz 0.0972 5 F :dyz -0.0179 6 F :fxxy -0.5282 7 F :fyyy -0.5282 8 F :fyzz -0.5719 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0106 0.0399 0.8139 2 F :dxy 0.6928 0.0154 -0.3868 3 F :fxyz -0.0139 0.6995 -0.0454 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0004 0.0030 0.0566 0.1036 -0.0000 -0.1993 2 F :s -0.0121 0.7209 -0.2312 0.0231 0.5812 -0.0000 -0.7307 3 F :s 0.0041 0.0042 -0.0092 -0.2643 0.6766 0.0000 -0.1503 4 F :s 0.0000 0.0197 -0.2903 0.5113 -5.1820 -0.0000 2.9247 5 F :pz -0.0021 0.1024 0.7292 -0.3171 -0.0554 0.0000 -1.0247 6 F :pz 0.0015 -0.0096 -0.0579 -0.5877 -0.4572 0.0000 1.4070 7 F :pz 0.0012 -0.0188 0.3653 1.1558 2.1483 0.0000 -1.2742 8 F :dxx 0.0009 0.0013 -0.0033 -0.0331 0.0457 0.0008 0.0071 9 F :dyy 0.0009 0.0013 -0.0033 -0.0331 0.0457 -0.0008 0.0071 10 F :dzz 0.0009 -0.0008 0.0018 -0.0237 0.0595 0.0000 0.0037 11 F :dxx 0.0018 0.0028 -0.0050 -0.1589 0.5279 -0.3641 -0.4072 12 F :dyy 0.0018 0.0028 -0.0050 -0.1589 0.5279 0.3641 -0.4072 13 F :dzz 0.0014 -0.0015 0.0025 -0.2296 0.5202 0.0000 0.4159 14 F :fxxz -0.0000 0.0001 0.0050 0.0378 0.0306 -0.0034 -0.1033 15 F :fyyz -0.0000 0.0001 0.0050 0.0378 0.0306 0.0034 -0.1033 16 F :fzzz 0.0000 0.0008 0.0057 0.0405 0.0267 -0.0000 -0.0965 Orbital 8 9 10 11 12 1 F :s -0.5828 -0.1399 -0.0000 -0.0443 0.0000 2 F :s -2.7039 -0.7150 -0.0000 -0.2581 0.0000 3 F :s 1.1254 0.1948 -0.0000 0.1546 0.0000 4 F :s -2.5524 -0.1367 0.0000 -0.7702 -0.0000 5 F :pz -0.5315 2.4189 -0.0000 0.4721 0.0000 6 F :pz 0.7391 -4.2427 -0.0000 0.1496 0.0000 7 F :pz 0.8125 -0.4974 -0.0000 0.1207 0.0000 8 F :dxx 0.1466 0.0091 0.0395 -0.1299 0.4104 9 F :dyy 0.1466 0.0091 -0.0395 -0.1299 -0.4104 10 F :dzz 0.1298 0.0304 -0.0000 0.3295 0.0000 11 F :dxx 0.9840 0.1011 -0.0057 0.2177 -0.2181 12 F :dyy 0.9840 0.1011 0.0057 0.2177 0.2181 13 F :dzz 0.8220 0.6961 -0.0000 0.0386 -0.0000 14 F :fxxz -0.0528 0.1948 -0.3548 0.0842 0.0405 15 F :fyyz -0.0528 0.1948 0.3548 0.0842 -0.0405 16 F :fzzz -0.0588 0.3121 0.0000 -0.2334 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190 2 F :px -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296 3 F :px 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454 4 F :dxz -0.0000 0.0073 0.0074 0.0017 -0.0000 -0.3007 -0.3382 5 F :dxz 0.0018 0.0065 0.8488 -0.0776 0.0000 0.0546 0.1884 6 F :fxxx 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322 7 F :fxyy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322 8 F :fxzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026 Orbital 8 1 F :px 0.1944 2 F :px -1.5844 3 F :px 0.0306 4 F :dxz -0.7227 5 F :dxz 0.5926 6 F :fxxx 0.2886 7 F :fxyy 0.2886 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190 2 F :py -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296 3 F :py 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454 4 F :dyz -0.0000 0.0073 0.0074 0.0017 0.0000 -0.3007 -0.3382 5 F :dyz 0.0018 0.0065 0.8488 -0.0776 -0.0000 0.0546 0.1884 6 F :fxxy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322 7 F :fyyy 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322 8 F :fyzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026 Orbital 8 1 F :py 0.1944 2 F :py -1.5844 3 F :py 0.0306 4 F :dyz -0.7227 5 F :dyz 0.5926 6 F :fxxy 0.2886 7 F :fyyy 0.2886 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0017 -0.0790 -0.8208 2 F :dxy 0.7282 0.0115 0.4362 3 F :fxyz 0.0068 0.7095 -0.0810 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:09:29 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -199.3104188093302298 Iter. 1: Coupled cluster CC2 energy : -199.3103974288792131 Iter. 2: Coupled cluster CC2 energy : -199.3166424712637479 Iter. 3: Coupled cluster CC2 energy : -199.3176474847641373 Iter. 4: Coupled cluster CC2 energy : -199.3175869366897928 Iter. 5: Coupled cluster CC2 energy : -199.3175789158737246 Iter. 6: Coupled cluster CC2 energy : -199.3175870987170129 Iter. 7: Coupled cluster CC2 energy : -199.3175867463316422 Iter. 8: Coupled cluster CC2 energy : -199.3175866951281705 Iter. 9: Coupled cluster CC2 energy : -199.3175866953674245 CC2 energy converged to within 0.10D-07 is -199.317586695367 Final 2-norm of the CC vector function: 7.66535091D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7569237582 Total MP2 energy: -199.3104188093 Total CC2 energy: -199.3175866954 +--------------------------------------------+ ! 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. 27 Start vector guessed from diagonal ... selected element no.*** 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 0.9983121785 27.1654562497 2 1.0955227646 29.8106908576 3 1.1081328731 30.1538293666 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.319274516902027 @@ 1 2 -198.222063930792416 @@ 1 3 -198.209453822230358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1468 % Double Excitation Contribution : 7.8532 % ||T1||/||T2|| : 3.4254 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 | | 0.232220 | | 5 5 | 1 2 | 68 | | 0.912987 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.127305 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.144491 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.067067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.191986 Printed all double excitations greater than 0.056047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1399 % Double Excitation Contribution : 3.8601 % ||T1||/||T2|| : 4.9906 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 | | 0.916296 | | 5 5 | 1 2 | 68 | | -0.210211 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.062101 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.055545 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.060183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9457 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1604 % Double Excitation Contribution : 2.8396 % ||T1||/||T2|| : 5.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.567665 | | 3 3 | 1 1 | 47 | | 0.567665 | | 6 6 | 1 1 | 82 | | -0.403501 | | 7 7 | 1 1 | 89 | | 0.403501 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.036962 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.036962 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.063171 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.063171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033702 -------------------------- 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. 27 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9102321692 24.7686772761 2 1.0102317776 27.4898050406 3 1.0658615329 29.0035676875 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.407354526179063 @@ 1 2 -198.307354917794669 @@ 1 3 -198.251725162424862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7533 % Double Excitation Contribution (+/-): 0.2512 % / 0.9956 % ||T1||/||T2|| : 8.9000 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 | | 0.952990 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.044051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2589 % Double Excitation Contribution (+/-): 0.3359 % / 0.4052 % ||T1||/||T2|| : 11.5729 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 | | 0.418423 | | 2 2 | 1 1 | 40 | | 0.453874 | | 3 3 | 1 1 | 47 | | 0.453874 | | 6 6 | 1 1 | 82 | | 0.424231 | | 7 7 | 1 1 | 89 | | 0.424231 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.017769 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.017769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1315 % Double Excitation Contribution (+/-): 0.2671 % / 0.6014 % ||T1||/||T2|| : 10.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.530223 | | 3 3 | 1 1 | 47 | | -0.530223 | | 6 6 | 1 1 | 82 | | 0.461566 | | 7 7 | 1 1 | 89 | | -0.461566 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.022021 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.022021 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025119 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025119 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.019496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199130 Printed all double excitations greater than 0.018639 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1966907902 5.3522286623 2 0.9297568914 25.2999719939 3 0.9949075595 27.0728118547 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.120895905182266 @@ 2 2 -198.387829803961409 @@ 2 3 -198.322679135878161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9012 % Double Excitation Contribution : 4.0988 % ||T1||/||T2|| : 4.8371 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 | | 0.969984 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.131268 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.043686 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.045281 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.043117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4295 % Double Excitation Contribution : 5.5705 % ||T1||/||T2|| : 4.1172 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 | | 0.959513 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.050849 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.118249 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.053142 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.062100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2836 % Double Excitation Contribution : 6.7164 % ||T1||/||T2|| : 3.7268 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 | | 0.962185 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.066190 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063128 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053796 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.167096 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.053097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193167 Printed all double excitations greater than 0.051832 ******************************************************************************* -------------------------- 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. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1478069168 4.0220308007 2 0.9058341126 24.6490000677 3 0.9719246080 26.4474139312 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.169779778611684 @@ 2 2 -198.411752582794662 @@ 2 3 -198.345662087373313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.2813 % / 0.8782 % ||T1||/||T2|| : 9.2328 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 | | 0.982686 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.055522 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.027559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4325 % Double Excitation Contribution (+/-): 0.5340 % / 1.0335 % ||T1||/||T2|| : 7.9243 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 | | 0.341447 | | 5 6 | 2 1 | 53 | | 0.919171 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.049013 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8715 % Double Excitation Contribution (+/-): 1.2339 % / 1.8946 % ||T1||/||T2|| : 5.5646 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 | | 0.922646 | | 5 6 | 2 1 | 53 | | -0.304385 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.078423 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.045428 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.047199 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.088497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035375 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1966907902 5.3522286623 2 0.9297568914 25.2999719939 3 0.9949075595 27.0728118547 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.120895905182266 @@ 3 2 -198.387829803961409 @@ 3 3 -198.322679135878161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9012 % Double Excitation Contribution : 4.0988 % ||T1||/||T2|| : 4.8371 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 | | 0.969984 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.131268 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.043117 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.045281 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.043686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4295 % Double Excitation Contribution : 5.5705 % ||T1||/||T2|| : 4.1172 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 | | 0.959513 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.118249 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.050849 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.062100 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.053142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194350 Printed all double excitations greater than 0.047204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2836 % Double Excitation Contribution : 6.7164 % ||T1||/||T2|| : 3.7268 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 | | 0.962185 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.066190 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.167096 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.053097 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053796 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193167 Printed all double excitations greater than 0.051832 ******************************************************************************* -------------------------- 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. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1478069168 4.0220308007 2 0.9058341126 24.6490000677 3 0.9719246080 26.4474139312 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.169779778611684 @@ 3 2 -198.411752582794662 @@ 3 3 -198.345662087373313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.2813 % / 0.8782 % ||T1||/||T2|| : 9.2328 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 | | 0.982686 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.055522 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.027559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4325 % Double Excitation Contribution (+/-): 0.5340 % / 1.0335 % ||T1||/||T2|| : 7.9243 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 | | 0.341447 | | 5 7 | 2 1 | 56 | | 0.919171 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.049013 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025040 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8715 % Double Excitation Contribution (+/-): 1.2339 % / 1.8946 % ||T1||/||T2|| : 5.5646 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 | | 0.922646 | | 5 7 | 2 1 | 56 | | -0.304385 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.078423 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.045428 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.047199 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.088497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196847 Printed all double excitations greater than 0.035375 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1028379821 30.0097480521 2 1.1081323399 30.1538148557 3 1.1219723225 30.5304199416 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.214748713272940 @@ 4 2 -198.209454355495211 @@ 4 3 -198.195614372827833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2540 % Double Excitation Contribution : 2.7460 % ||T1||/||T2|| : 5.9512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.537293 | | 3 2 | 1 1 | 10 | | 0.537293 | | 6 7 | 1 1 | 37 | | -0.443406 | | 7 6 | 1 1 | 30 | | 0.443406 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.054529 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.054529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197235 Printed all double excitations greater than 0.033142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7822 % Double Excitation Contribution : 3.2178 % ||T1||/||T2|| : 5.4842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.566566 | | 3 2 | 1 1 | 10 | | -0.566566 | | 6 7 | 1 1 | 37 | | -0.402704 | | 7 6 | 1 1 | 30 | | -0.402704 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.063053 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.063053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196756 Printed all double excitations greater than 0.035877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8095 % Double Excitation Contribution : 8.1905 % ||T1||/||T2|| : 3.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.370494 | | 3 2 | 1 1 | 10 | | -0.370494 | | 6 7 | 1 1 | 37 | | 0.566700 | | 7 6 | 1 1 | 30 | | 0.566700 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.101191 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.101191 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.108373 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.108373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191635 Printed all double excitations greater than 0.057238 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0658599569 29.0035248010 2 1.1033423799 30.0234734135 3 1.1214475474 30.5161400848 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.251726738474019 @@ 4 2 -198.214244315507216 @@ 4 3 -198.196139147925635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1314 % Double Excitation Contribution (+/-): 0.2671 % / 0.6015 % ||T1||/||T2|| : 10.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.530235 | | 3 2 | 1 1 | 10 | | -0.530235 | | 6 7 | 1 1 | 37 | | -0.461552 | | 7 6 | 1 1 | 30 | | -0.461552 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.022025 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.022025 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.025122 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.025122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018640 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9710 % Double Excitation Contribution (+/-): 0.2911 % / 0.7379 % ||T1||/||T2|| : 9.8074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.549438 | | 3 2 | 1 1 | 10 | | -0.549438 | | 6 7 | 1 1 | 37 | | 0.438173 | | 7 6 | 1 1 | 30 | | -0.438173 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.025132 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.025132 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.028500 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.028500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3254 % Double Excitation Contribution (+/-): 1.5028 % / 2.1718 % ||T1||/||T2|| : 5.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.448255 | | 3 2 | 1 1 | 10 | | -0.448255 | | 6 7 | 1 1 | 37 | | 0.529038 | | 7 6 | 1 1 | 30 | | 0.529038 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.054964 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.054964 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.047194 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.050486 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.047194 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.050486 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.059243 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.059243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038338 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5907347744 16.0747109116 2 0.9731431649 26.4805725523 3 1.0419492311 28.3528808552 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.726851920997603 @@ 5 2 -198.344443530432528 @@ 5 3 -198.275637464250451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8906 % Double Excitation Contribution : 3.1094 % ||T1||/||T2|| : 5.5821 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 | | 0.196939 | | 3 7 | 1 1 | 90 | | 0.196939 | | 5 1 | 1 3 | 29 | | 0.928218 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088435 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.037366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2993 % Double Excitation Contribution : 4.7007 % ||T1||/||T2|| : 4.5026 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 | | 0.688732 | | 3 7 | 1 1 | 90 | | -0.688732 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.090449 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.090449 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066480 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7391 % Double Excitation Contribution : 6.2609 % ||T1||/||T2|| : 3.8694 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 | | 0.588786 | | 3 7 | 1 1 | 90 | | 0.588786 | | 5 1 | 1 2 | 15 | | -0.201214 | | 5 1 | 1 3 | 29 | | -0.198663 | | 5 1 | 2 3 | 30 | | -0.370967 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.101913 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.101913 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.055815 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061977 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050960 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050960 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.193638 Printed all double excitations greater than 0.050044 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3040819857 8.2744917434 2 0.9122140956 24.8226082366 3 0.9491076556 25.8265330727 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.013504709695439 @@ 5 2 -198.405372599784840 @@ 5 3 -198.368479039783324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5152 % Double Excitation Contribution (+/-): 0.1277 % / 0.3571 % ||T1||/||T2|| : 14.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.982168 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.015574 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199515 Printed all double excitations greater than 0.013926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6843 % Double Excitation Contribution (+/-): 0.5646 % / 0.7511 % ||T1||/||T2|| : 8.6607 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 | | 0.676849 | | 3 7 | 1 1 | 90 | | 0.676849 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.041041 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.041041 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.035520 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.035520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3626 % Double Excitation Contribution (+/-): 0.6164 % / 1.0211 % ||T1||/||T2|| : 7.7505 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 | | -0.695486 | | 3 7 | 1 1 | 90 | | 0.695486 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.043450 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.043450 | | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.026612 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.026612 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.040346 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.040346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025593 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3398556800 9.2479434845 2 0.8478190321 23.0703294221 3 1.0614789255 28.8843108717 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.977731015363702 @@ 6 2 -198.469767663298569 @@ 6 3 -198.256107769897142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4932 % Double Excitation Contribution : 5.5068 % ||T1||/||T2|| : 4.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.963418 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.165000 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.050890 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.050284 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.059053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9151 % Double Excitation Contribution : 5.0849 % ||T1||/||T2|| : 4.3204 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 | | 0.968245 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.127160 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.053248 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061581 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5563 % Double Excitation Contribution : 4.4437 % ||T1||/||T2|| : 4.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.592563 | | 5 2 | 2 1 | 23 | | 0.771953 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.052733 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.064547 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.075256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042160 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020918237 8.2203366812 2 0.8274458778 22.5159476932 3 1.0454814883 28.4489984616 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.015494871672729 @@ 6 2 -198.490140817589918 @@ 6 3 -198.272105207101134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6319 % Double Excitation Contribution (+/-): 0.2809 % / 1.0872 % ||T1||/||T2|| : 8.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.982207 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.067109 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.023893 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024722 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1902 % Double Excitation Contribution (+/-): 0.6850 % / 1.1248 % ||T1||/||T2|| : 7.3658 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 | | 0.979612 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.061326 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2551 % Double Excitation Contribution (+/-): 0.5929 % / 1.1520 % ||T1||/||T2|| : 7.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.601939 | | 5 2 | 2 1 | 23 | | 0.778549 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.030993 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.033314 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.046826 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.040449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026419 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3398556800 9.2479434845 2 0.8478190321 23.0703294221 3 1.0614789255 28.8843108717 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.977731015363702 @@ 7 2 -198.469767663298541 @@ 7 3 -198.256107769897142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4932 % Double Excitation Contribution : 5.5068 % ||T1||/||T2|| : 4.1424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.963418 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.165000 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.050890 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.050284 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.059053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194415 Printed all double excitations greater than 0.046933 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9151 % Double Excitation Contribution : 5.0849 % ||T1||/||T2|| : 4.3204 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 | | 0.968245 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.127160 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.053248 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061581 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194849 Printed all double excitations greater than 0.045099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5563 % Double Excitation Contribution : 4.4437 % ||T1||/||T2|| : 4.6372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.592563 | | 5 3 | 2 1 | 26 | | 0.771953 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.052733 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.064547 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.075256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195506 Printed all double excitations greater than 0.042160 ******************************************************************************* -------------------------- 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. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3020918237 8.2203366812 2 0.8274458778 22.5159476932 3 1.0454814883 28.4489984616 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.015494871672729 @@ 7 2 -198.490140817589918 @@ 7 3 -198.272105207101134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6319 % Double Excitation Contribution (+/-): 0.2809 % / 1.0872 % ||T1||/||T2|| : 8.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.982207 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.067109 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.023893 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024722 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198627 Printed all double excitations greater than 0.023393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1902 % Double Excitation Contribution (+/-): 0.6850 % / 1.1248 % ||T1||/||T2|| : 7.3658 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 | | 0.979612 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.061326 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198182 Printed all double excitations greater than 0.026906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2551 % Double Excitation Contribution (+/-): 0.5929 % / 1.1520 % ||T1||/||T2|| : 7.5040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.601939 | | 5 3 | 2 1 | 26 | | 0.778549 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.030993 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.033314 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.046826 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.040449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198247 Printed all double excitations greater than 0.026419 ******************************************************************************* -------------------------- 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 0.9721033038 26.4522764928 2 0.9731446143 26.4806119911 3 1.2548240562 34.1454995089 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.345483391519821 @@ 8 2 -198.344442081084395 @@ 8 3 -198.062762639178118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4907 % Double Excitation Contribution : 4.5093 % ||T1||/||T2|| : 4.6018 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 | | -0.688884 | | 3 6 | 1 1 | 30 | | 0.689060 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.089960 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.089937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2992 % Double Excitation Contribution : 4.7008 % ||T1||/||T2|| : 4.5025 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 | | 0.688793 | | 3 6 | 1 1 | 30 | | 0.688671 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.090436 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.090455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4563 % Double Excitation Contribution : 6.5437 % ||T1||/||T2|| : 3.7791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | -0.682961 | | 7 2 | 1 1 | 10 | | -0.683125 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.054048 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.054035 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.116099 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.116070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193346 Printed all double excitations greater than 0.051161 ******************************************************************************* -------------------------- 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 0.9491082177 25.8265483687 2 0.9725991696 26.4657696862 3 1.2402213344 33.7481392362 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.368478477667963 @@ 8 2 -198.344987525770307 @@ 8 3 -198.077365360950978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3626 % Double Excitation Contribution (+/-): 0.6164 % / 1.0211 % ||T1||/||T2|| : 7.7506 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 | | 0.695485 | | 3 6 | 1 1 | 30 | | 0.695488 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.043448 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.043447 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040344 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198356 Printed all double excitations greater than 0.025592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1354 % Double Excitation Contribution (+/-): 0.6978 % / 1.1667 % ||T1||/||T2|| : 7.2548 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 | | -0.698478 | | 3 6 | 1 1 | 30 | | 0.698480 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045625 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.045625 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.042409 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.042409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1408 % Double Excitation Contribution (+/-): 1.1264 % / 1.7327 % ||T1||/||T2|| : 5.8288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 17 | | -0.694511 | | 7 2 | 1 1 | 10 | | -0.694521 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.054700 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.059989 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.054700 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.059989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033818 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 : -199.3175866953674245 Iter. 1: Coupled cluster CCSD energy : -199.3029788150118407 Iter. 2: Coupled cluster CCSD energy : -199.3115061195792919 Iter. 3: Coupled cluster CCSD energy : -199.3138087354089976 Iter. 4: Coupled cluster CCSD energy : -199.3139946320387708 Iter. 5: Coupled cluster CCSD energy : -199.3140336501276693 Iter. 6: Coupled cluster CCSD energy : -199.3140173983720729 Iter. 7: Coupled cluster CCSD energy : -199.3140125171795489 Iter. 8: Coupled cluster CCSD energy : -199.3140108122990739 Iter. 9: Coupled cluster CCSD energy : -199.3140103946032866 Iter. 10: Coupled cluster CCSD energy : -199.3140102849163782 Iter. 11: Coupled cluster CCSD energy : -199.3140102261868662 Iter. 12: Coupled cluster CCSD energy : -199.3140102239742362 CCSD energy converged to within 0.10D-07 is -199.314010223974 Final 2-norm of the CC vector function: 2.82674638D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7569237582 Total RSTAR energy: -199.3175866954 Total CCSD energy: -199.3140102240 +--------------------------------------------+ ! 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 0.5551516435 15.1064446651 2 0.5626064099 15.3092991781 3 0.9236691368 25.1343157640 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.758858580510264 @@ 1 2 -198.751403814098211 @@ 1 3 -198.390341087185874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2226 % Double Excitation Contribution : 99.7774 % ||T1||/||T2|| : 0.0472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.014705 | | 3 3 | 1 1 | 47 | | 0.014705 | | 6 6 | 1 1 | 82 | | 0.028261 | | 7 7 | 1 1 | 89 | | -0.028261 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.607181 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.607181 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.314441 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.314441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.009437 Printed all double excitations greater than 0.199777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6931 % Double Excitation Contribution : 99.3069 % ||T1||/||T2|| : 0.0835 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 | | -0.067009 | | 6 6 | 1 1 | 82 | | 0.028534 | | 7 7 | 1 1 | 89 | | 0.028534 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598323 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598323 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.326270 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.326270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.016651 Printed all double excitations greater than 0.199306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3141 % Double Excitation Contribution : 29.6859 % ||T1||/||T2|| : 1.5390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 68 | | 0.817603 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.121637 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.432110 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.123011 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.139079 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.139079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.167707 Printed all double excitations greater than 0.108970 -------------------------- 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 0.8986323261 24.4530294880 2 1.0036039904 27.3094537770 3 1.0609494889 28.8699041690 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.415377897911355 @@ 1 2 -198.310406233591522 @@ 1 3 -198.253060735105123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2243 % Double Excitation Contribution (+/-): 0.2148 % / 1.5609 % ||T1||/||T2|| : 7.4375 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 | | 0.952531 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026651 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0620 % Double Excitation Contribution (+/-): 0.3102 % / 0.6277 % ||T1||/||T2|| : 10.2769 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 | | 0.418603 | | 2 2 | 1 1 | 40 | | 0.456664 | | 3 3 | 1 1 | 47 | | 0.456664 | | 6 6 | 1 1 | 82 | | 0.421723 | | 7 7 | 1 1 | 89 | | 0.421723 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.022509 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.022509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019370 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9807 % Double Excitation Contribution (+/-): 0.1970 % / 0.8223 % ||T1||/||T2|| : 9.8542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.524515 | | 3 3 | 1 1 | 47 | | -0.524515 | | 6 6 | 1 1 | 82 | | 0.467149 | | 7 7 | 1 1 | 89 | | -0.467149 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028867 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.028867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020192 ******************************************************************************* -------------------------- 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 0.1928630103 5.2480694736 2 0.9393481746 25.5609640868 3 1.0029972249 27.2929428494 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.121147213657508 @@ 2 2 -198.374662049343698 @@ 2 3 -198.311012999034830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1046 % Double Excitation Contribution : 5.8954 % ||T1||/||T2|| : 3.9953 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 | | 0.960343 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.182941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194015 Printed all double excitations greater than 0.048561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2153 % Double Excitation Contribution : 5.7847 % ||T1||/||T2|| : 4.0357 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 | | 0.236650 | | 5 6 | 2 1 | 53 | | 0.931400 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.057842 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.074314 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.084829 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.059366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5229 % Double Excitation Contribution : 86.4771 % ||T1||/||T2|| : 0.3954 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 | | 0.284040 | | 1 2 | 2 1 | 23 | | -0.115962 | | 5 6 | 1 1 | 52 | | 0.168427 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.202321 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.877354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.073547 Printed all double excitations greater than 0.185986 ******************************************************************************* -------------------------- 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 0.1444919747 3.9318266397 2 0.9087234513 24.7276229752 3 0.9498292303 25.8461681188 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.169518249240724 @@ 2 2 -198.405286772626084 @@ 2 3 -198.364180993702860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6154 % Double Excitation Contribution (+/-): 0.1928 % / 1.1918 % ||T1||/||T2|| : 8.4394 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 | | 0.980773 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.072254 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4792 % Double Excitation Contribution (+/-): 0.3213 % / 1.1994 % ||T1||/||T2|| : 8.0471 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 | | 0.448716 | | 5 6 | 2 1 | 53 | | 0.869816 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.032726 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034103 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.041408 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5131 % Double Excitation Contribution (+/-): 2.7638 % / 72.7231 % ||T1||/||T2|| : 0.5699 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 | | 0.344308 | | 1 2 | 2 1 | 23 | | -0.220737 | | 2 1 | 1 3 | 15 | | 0.115884 | | 5 6 | 1 1 | 52 | | 0.205948 | | 5 6 | 3 1 | 54 | | -0.099377 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.810585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.099021 Printed all double excitations greater than 0.173766 ******************************************************************************* -------------------------- 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 0.1928630103 5.2480694736 2 0.9393481746 25.5609640868 3 1.0029972249 27.2929428494 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.121147213657480 @@ 3 2 -198.374662049343698 @@ 3 3 -198.311012999034830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1046 % Double Excitation Contribution : 5.8954 % ||T1||/||T2|| : 3.9953 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 | | 0.960343 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.182941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194015 Printed all double excitations greater than 0.048561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2153 % Double Excitation Contribution : 5.7847 % ||T1||/||T2|| : 4.0357 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 | | 0.236650 | | 5 7 | 2 1 | 56 | | 0.931400 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.057842 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.074314 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.084829 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.059366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.5229 % Double Excitation Contribution : 86.4771 % ||T1||/||T2|| : 0.3954 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 | | 0.284040 | | 1 3 | 2 1 | 26 | | -0.115962 | | 5 7 | 1 1 | 55 | | 0.168427 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.202321 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.877354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.073547 Printed all double excitations greater than 0.185986 ******************************************************************************* -------------------------- 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 0.1444919747 3.9318266397 2 0.9087234513 24.7276229752 3 0.9498292303 25.8461681188 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.169518249240724 @@ 3 2 -198.405286772626084 @@ 3 3 -198.364180993702860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6154 % Double Excitation Contribution (+/-): 0.1928 % / 1.1918 % ||T1||/||T2|| : 8.4394 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 | | 0.980773 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.072254 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4792 % Double Excitation Contribution (+/-): 0.3213 % / 1.1994 % ||T1||/||T2|| : 8.0471 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 | | 0.448716 | | 5 7 | 2 1 | 56 | | 0.869816 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.032726 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034103 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.041408 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198473 Printed all double excitations greater than 0.024664 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5131 % Double Excitation Contribution (+/-): 2.7638 % / 72.7231 % ||T1||/||T2|| : 0.5699 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 | | 0.344308 | | 1 3 | 2 1 | 26 | | -0.220737 | | 3 1 | 1 3 | 15 | | 0.115884 | | 5 7 | 1 1 | 55 | | 0.205948 | | 5 7 | 3 1 | 57 | | -0.099377 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.810585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.099021 Printed all double excitations greater than 0.173766 ******************************************************************************* -------------------------- 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 0.5551527390 15.1064744773 2 1.0834618320 29.4824961865 3 1.0987765187 29.8992300105 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.758857484931980 @@ 4 2 -198.230548392007307 @@ 4 3 -198.215233705302211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1150 % Double Excitation Contribution : 99.8850 % ||T1||/||T2|| : 0.0339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.010572 | | 3 2 | 1 1 | 10 | | -0.010572 | | 6 7 | 1 1 | 37 | | 0.020314 | | 7 6 | 1 1 | 30 | | 0.020314 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.872689 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.451949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.006783 Printed all double excitations greater than 0.199885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2495 % Double Excitation Contribution : 56.7505 % ||T1||/||T2|| : 0.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.365288 | | 3 2 | 1 1 | 10 | | -0.365288 | | 6 7 | 1 1 | 37 | | -0.286914 | | 7 6 | 1 1 | 30 | | -0.286914 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.315949 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.638382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.131529 Printed all double excitations greater than 0.150666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5976 % Double Excitation Contribution : 3.4024 % ||T1||/||T2|| : 5.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.516445 | | 3 2 | 1 1 | 10 | | 0.516445 | | 6 7 | 1 1 | 37 | | -0.463923 | | 7 6 | 1 1 | 30 | | 0.463923 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.056263 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.056263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036891 ******************************************************************************* -------------------------- 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 0.5412400176 14.7278900694 2 1.0162295768 27.6530134593 3 1.0609507473 28.8699384129 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.772770206347445 @@ 4 2 -198.297780647195282 @@ 4 3 -198.253059476665783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4403 % Double Excitation Contribution (+/-): 0.1067 % / 99.4530 % ||T1||/||T2|| : 0.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.017438 | | 3 2 | 1 1 | 10 | | -0.017438 | | 6 7 | 1 1 | 37 | | -0.041067 | | 7 6 | 1 1 | 30 | | 0.041067 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.893093 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.403606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.013272 Printed all double excitations greater than 0.199559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9265 % Double Excitation Contribution (+/-): 0.1173 % / 81.9562 % ||T1||/||T2|| : 0.4674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.249761 | | 3 2 | 1 1 | 10 | | -0.249761 | | 6 7 | 1 1 | 37 | | 0.163260 | | 7 6 | 1 1 | 30 | | -0.163260 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.346736 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.799286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.084679 Printed all double excitations greater than 0.181189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9807 % Double Excitation Contribution (+/-): 0.1974 % / 0.8219 % ||T1||/||T2|| : 9.8544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.524497 | | 3 2 | 1 1 | 10 | | -0.524497 | | 6 7 | 1 1 | 37 | | -0.467168 | | 7 6 | 1 1 | 30 | | -0.467168 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.028836 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.028836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198978 Printed all double excitations greater than 0.020192 ******************************************************************************* -------------------------- 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 0.5874977416 15.9866267702 2 0.9809696188 26.6935411968 3 1.0359026028 28.1883437276 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.726512482334442 @@ 5 2 -198.333040605125063 @@ 5 3 -198.278107621221920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3457 % Double Excitation Contribution : 4.6543 % ||T1||/||T2|| : 4.5261 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 | | 0.196362 | | 3 7 | 1 1 | 90 | | 0.196362 | | 5 1 | 1 3 | 29 | | 0.918830 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.120071 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.055860 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.055860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195290 Printed all double excitations greater than 0.043148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0434 % Double Excitation Contribution : 6.9566 % ||T1||/||T2|| : 3.6572 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 | | 0.676541 | | 3 7 | 1 1 | 90 | | -0.676541 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.080819 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.080819 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061908 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061908 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.108808 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.108808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.192918 Printed all double excitations greater than 0.052751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.5282 % Double Excitation Contribution : 49.4718 % ||T1||/||T2|| : 1.0106 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 | | 0.370429 | | 3 7 | 1 1 | 90 | | 0.370429 | | 5 1 | 1 2 | 15 | | -0.388901 | | 5 1 | 2 3 | 30 | | -0.240417 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.161145 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.445680 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.445680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.142166 Printed all double excitations greater than 0.140672 ******************************************************************************* -------------------------- 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 0.2906929810 7.9101583942 2 0.6031355908 16.4121542927 3 0.6054366962 16.4747705547 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.023317242935235 @@ 5 2 -198.710874633145636 @@ 5 3 -198.708573527789639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4447 % Double Excitation Contribution (+/-): 0.1158 % / 0.4396 % ||T1||/||T2|| : 13.3821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.981206 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003941 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009490 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011531 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008483 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005644 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004013 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003393 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008536 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008536 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003305 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | 0.003101 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013824 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004076 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004089 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004089 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012894 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005894 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005157 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006058 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006058 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009256 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005320 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003283 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003283 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010645 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009635 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005871 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003132 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007510 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004445 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004358 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003672 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005267 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006541 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003080 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003609 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003936 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006658 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003936 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006658 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004358 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003672 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003852 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005267 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006541 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003080 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003609 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | 0.002986 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005683 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004139 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006203 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005370 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003642 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004745 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003014 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003689 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005370 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003642 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004745 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003014 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003689 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003787 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003121 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003457 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003165 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005718 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004148 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005782 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003514 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004874 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003717 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004668 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004423 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003317 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003313 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007396 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009572 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004148 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005782 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003514 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004874 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003717 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004668 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004423 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003317 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003313 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007396 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009572 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003263 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003263 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007792 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003096 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003096 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004489 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004155 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009216 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003131 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004759 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003545 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005411 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003449 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005137 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005538 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004001 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003263 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003263 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003096 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007792 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003096 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004489 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004155 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009216 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003131 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004759 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003545 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005411 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003449 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005137 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005538 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199444 Printed all double excitations greater than 0.002981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7139 % Double Excitation Contribution (+/-): 0.1019 % / 99.1842 % ||T1||/||T2|| : 0.0848 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 | | 0.052587 | | 3 7 | 1 1 | 90 | | -0.052587 | | 6 2 | 1 1 | 43 | | -0.024246 | | 7 3 | 1 1 | 50 | | 0.024246 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.693894 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.693894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.016899 Printed all double excitations greater than 0.199285 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9815 % Double Excitation Contribution (+/-): 0.0982 % / 98.9203 % ||T1||/||T2|| : 0.0996 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 | | -0.056055 | | 3 7 | 1 1 | 90 | | -0.056055 | | 5 1 | 1 2 | 15 | | -0.029614 | | 5 1 | 1 3 | 29 | | -0.033778 | | 6 2 | 1 1 | 43 | | 0.022697 | | 7 3 | 1 1 | 50 | | 0.022697 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692850 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.019814 Printed all double excitations greater than 0.199016 ******************************************************************************* -------------------------- 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 0.3234336901 8.8010784085 2 0.8601147729 23.4049135501 3 0.8803696063 23.9560756031 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.990576533845484 @@ 6 2 -198.453895451072981 @@ 6 3 -198.433640617698870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0797 % Double Excitation Contribution : 10.9203 % ||T1||/||T2|| : 2.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.934734 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.277860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188764 Printed all double excitations greater than 0.066092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2832 % Double Excitation Contribution : 6.7168 % ||T1||/||T2|| : 3.7267 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 | | 0.952530 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.112338 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.141977 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193166 Printed all double excitations greater than 0.051834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3910 % Double Excitation Contribution : 89.6090 % ||T1||/||T2|| : 0.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.136849 | | 5 2 | 1 1 | 22 | | 0.270850 | | 5 2 | 2 1 | 23 | | -0.078215 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.902010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.064470 Printed all double excitations greater than 0.189324 ******************************************************************************* -------------------------- 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 0.2947989892 8.0218885609 2 0.8081824379 21.9917628297 3 0.8376415184 22.7933851869 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.019211234735963 @@ 6 2 -198.505827786064401 @@ 6 3 -198.476368705594012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9349 % Double Excitation Contribution (+/-): 0.1655 % / 1.8996 % ||T1||/||T2|| : 6.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.977923 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.108374 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5031 % Double Excitation Contribution (+/-): 2.0981 % / 73.3988 % ||T1||/||T2|| : 0.5697 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 | | 0.208579 | | 1 6 | 2 1 | 54 | | -0.244455 | | 5 2 | 1 1 | 22 | | 0.347204 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.817753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.099001 Printed all double excitations greater than 0.173778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1057 % Double Excitation Contribution (+/-): 0.4710 % / 2.4233 % ||T1||/||T2|| : 5.7923 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 | | 0.965142 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.057270 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.106257 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.035095 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.043453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034025 ******************************************************************************* -------------------------- 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 0.3234336901 8.8010784085 2 0.8601147729 23.4049135501 3 0.8803696063 23.9560756031 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.990576533845484 @@ 7 2 -198.453895451072981 @@ 7 3 -198.433640617698842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0797 % Double Excitation Contribution : 10.9203 % ||T1||/||T2|| : 2.8561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.934734 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.277860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188764 Printed all double excitations greater than 0.066092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2832 % Double Excitation Contribution : 6.7168 % ||T1||/||T2|| : 3.7267 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 | | 0.952530 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.112338 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.141977 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.193166 Printed all double excitations greater than 0.051834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3910 % Double Excitation Contribution : 89.6090 % ||T1||/||T2|| : 0.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.136849 | | 5 3 | 1 1 | 25 | | 0.270850 | | 5 3 | 2 1 | 26 | | -0.078215 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.902010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.064470 Printed all double excitations greater than 0.189324 ******************************************************************************* -------------------------- 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 0.2947989892 8.0218885609 2 0.8081824379 21.9917628297 3 0.8376415184 22.7933851869 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.019211234735963 @@ 7 2 -198.505827786064401 @@ 7 3 -198.476368705594012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9349 % Double Excitation Contribution (+/-): 0.1655 % / 1.8996 % ||T1||/||T2|| : 6.8865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.977923 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.108374 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197924 Printed all double excitations greater than 0.028741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5031 % Double Excitation Contribution (+/-): 2.0981 % / 73.3988 % ||T1||/||T2|| : 0.5697 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 | | 0.208579 | | 1 7 | 2 1 | 57 | | -0.244455 | | 5 3 | 1 1 | 25 | | 0.347204 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.817753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.099001 Printed all double excitations greater than 0.173778 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1057 % Double Excitation Contribution (+/-): 0.4710 % / 2.4233 % ||T1||/||T2|| : 5.7923 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 | | 0.965142 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.057270 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.106257 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.035095 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.043453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034025 ******************************************************************************* -------------------------- 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 0.6001486099 16.3308744058 2 0.9809684936 26.6935105773 3 0.9825572327 26.7367423670 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.713861614121043 @@ 8 2 -198.333041730369871 @@ 8 3 -198.331452991283214 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1721 % Double Excitation Contribution : 99.8279 % ||T1||/||T2|| : 0.0415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.025546 | | 3 6 | 1 1 | 30 | | -0.025546 | | 6 3 | 1 1 | 17 | | -0.012518 | | 7 2 | 1 1 | 10 | | 0.012518 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.696109 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.696109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.008296 Printed all double excitations greater than 0.199828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0432 % Double Excitation Contribution : 6.9568 % ||T1||/||T2|| : 3.6571 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 | | 0.676550 | | 3 6 | 1 1 | 30 | | 0.676531 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080832 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080835 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.108814 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.108814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192918 Printed all double excitations greater than 0.052752 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7680 % Double Excitation Contribution : 4.2320 % ||T1||/||T2|| : 4.7570 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 | | -0.685907 | | 3 6 | 1 1 | 30 | | 0.685864 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.083455 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.083459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195722 Printed all double excitations greater than 0.041144 ******************************************************************************* -------------------------- 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 0.6031354531 16.4121505440 2 0.9513727111 25.8881683694 3 0.9570355168 26.0422611495 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.710874770909300 @@ 8 2 -198.362637512845112 @@ 8 3 -198.356974707201744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7138 % Double Excitation Contribution (+/-): 0.1018 % / 99.1844 % ||T1||/||T2|| : 0.0848 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 | | -0.052582 | | 3 6 | 1 1 | 30 | | -0.052582 | | 6 3 | 1 1 | 17 | | 0.024244 | | 7 2 | 1 1 | 10 | | 0.024244 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693895 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.693895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.016897 Printed all double excitations greater than 0.199285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.8915 % Double Excitation Contribution (+/-): 0.2448 % / 47.8637 % ||T1||/||T2|| : 1.0386 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 | | -0.499453 | | 3 6 | 1 1 | 30 | | 0.499453 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.466749 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.466749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.144071 Printed all double excitations greater than 0.138721 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6452 % Double Excitation Contribution (+/-): 0.3657 % / 0.9891 % ||T1||/||T2|| : 8.5330 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 | | 0.690508 | | 3 6 | 1 1 | 30 | | 0.690508 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.041359 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.041359 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.031178 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.031178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198641 Printed all double excitations greater than 0.023279 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 : -199.3140102239742362 Iter. 1: Coupled cluster CC3 energy : -199.3321577977100389 Iter. 2: Coupled cluster CC3 energy : -199.3310089206542273 Iter. 3: Coupled cluster CC3 energy : -199.3320281000238765 Iter. 4: Coupled cluster CC3 energy : -199.3321161915625908 Iter. 5: Coupled cluster CC3 energy : -199.3320885280796517 Iter. 6: Coupled cluster CC3 energy : -199.3320900457973153 Iter. 7: Coupled cluster CC3 energy : -199.3320905595907107 Iter. 8: Coupled cluster CC3 energy : -199.3320895732097426 Iter. 9: Coupled cluster CC3 energy : -199.3320898534604169 Iter. 10: Coupled cluster CC3 energy : -199.3320896983287298 Iter. 11: Coupled cluster CC3 energy : -199.3320897630339914 Iter. 12: Coupled cluster CC3 energy : -199.3320897669563010 CC3 energy converged to within 0.10D-07 is -199.332089766956 Final 2-norm of the CC vector function: 2.88099070D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7569237582 Total RSTAR energy: -199.3140102240 Total CC3 energy: -199.3320897670 +--------------------------------------------+ ! 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= 0.923669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3919147693 10.6645433654 2 0.4062256666 11.0539626885 3 0.8244325811 22.4339517209 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.940174997642686 @@ 1 2 -198.925864100403430 @@ 1 3 -198.507657185806465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1218 % Double Excitation Contribution : 99.8782 % ||T1||/||T2|| : 0.0349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009708 | | 3 3 | 1 1 | 47 | | 0.009708 | | 6 6 | 1 1 | 82 | | 0.020654 | | 7 7 | 1 1 | 89 | | -0.020654 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.628926 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.628926 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.268202 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.268202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.006979 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3994 % Double Excitation Contribution : 99.6006 % ||T1||/||T2|| : 0.0633 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 | | -0.051130 | | 6 6 | 1 1 | 82 | | 0.020849 | | 7 7 | 1 1 | 89 | | 0.020849 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.612599 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.612599 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.298648 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.298648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.012640 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.3199 % Double Excitation Contribution : 63.6801 % ||T1||/||T2|| : 0.7552 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 | | 0.586650 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.547799 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.336257 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.336257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9329 Printed all single excitations greater than 0.120532 Printed all double excitations greater than 0.159600 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= 0.824433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395029 10.749290 2 0.409076 11.131519 3 0.827548 22.518722 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= 0.827548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394937 10.746774 2 0.408990 11.129174 3 0.827453 22.516130 Converged root to diff. 0.000095 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.504637197638459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1235 % Double Excitation Contribution : 99.8765 % ||T1||/||T2|| : 0.0352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009815 | | 3 3 | 1 1 | 47 | | 0.009815 | | 6 6 | 1 1 | 82 | | 0.020815 | | 7 7 | 1 1 | 89 | | -0.020815 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.627932 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.627932 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.270244 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.270244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.007029 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4013 % Double Excitation Contribution : 99.5987 % ||T1||/||T2|| : 0.0635 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 | | -0.051156 | | 6 6 | 1 1 | 82 | | 0.020993 | | 7 7 | 1 1 | 89 | | 0.020993 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.611882 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611882 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.299955 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.299955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.012670 Printed all double excitations greater than 0.199598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1918 % Double Excitation Contribution : 62.8082 % ||T1||/||T2|| : 0.7695 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 | | 0.593713 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.550291 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.328656 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.328656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.121970 Printed all double excitations greater than 0.158503 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= 0.408990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406582 11.063664 2 0.419739 11.421684 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= 0.419739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406306 11.056147 2 0.419485 11.414776 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= 0.419485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406312 11.056318 2 0.419491 11.414935 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.912598620915730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1298 % Double Excitation Contribution : 99.8702 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.010204 | | 3 3 | 1 1 | 47 | | 0.010204 | | 6 6 | 1 1 | 82 | | 0.021366 | | 7 7 | 1 1 | 89 | | -0.021366 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.624610 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.624610 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.276979 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.276979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.007206 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4098 % Double Excitation Contribution : 99.5902 % ||T1||/||T2|| : 0.0641 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 | | -0.051392 | | 6 6 | 1 1 | 82 | | 0.021509 | | 7 7 | 1 1 | 89 | | 0.021509 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.609419 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.609419 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.304400 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.304400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.012803 Printed all double excitations greater than 0.199590 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406649 11.065476 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406640 11.065250 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.925449283321086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1300 % Double Excitation Contribution : 99.8700 % ||T1||/||T2|| : 0.0361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.010207 | | 3 3 | 1 1 | 47 | | 0.010207 | | 6 6 | 1 1 | 82 | | 0.021387 | | 7 7 | 1 1 | 89 | | -0.021387 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.624527 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.624527 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.277134 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.277134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.007211 Printed all double excitations greater than 0.199870 -------------------------- 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= 1.060949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8946746888 24.3453366998 2 1.0027234530 27.2854931372 3 1.0594224746 28.8283519972 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.437415078157500 @@ 1 2 -198.329366313909958 @@ 1 3 -198.272667292349212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6548 % Double Excitation Contribution (+/-): 0.2797 % / 2.0656 % ||T1||/||T2|| : 6.4529 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 | | 0.951967 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7052 % Double Excitation Contribution (+/-): 0.3835 % / 0.9113 % ||T1||/||T2|| : 8.7312 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 | | 0.428517 | | 2 2 | 1 1 | 40 | | 0.458469 | | 3 3 | 1 1 | 47 | | 0.458469 | | 6 6 | 1 1 | 82 | | 0.414494 | | 7 7 | 1 1 | 89 | | 0.414494 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026980 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026980 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028633 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5100 % Double Excitation Contribution (+/-): 0.2637 % / 1.2263 % ||T1||/||T2|| : 8.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.533731 | | 3 3 | 1 1 | 47 | | -0.533731 | | 6 6 | 1 1 | 82 | | 0.454012 | | 7 7 | 1 1 | 89 | | -0.454012 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.029846 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.029846 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.039448 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.039448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024413 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894675 24.345347 2 1.002722 27.285464 3 1.059421 28.828306 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.272668979770202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6548 % Double Excitation Contribution (+/-): 0.2797 % / 2.0656 % ||T1||/||T2|| : 6.4529 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 | | 0.951966 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197641 Printed all double excitations greater than 0.030628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7052 % Double Excitation Contribution (+/-): 0.3835 % / 0.9113 % ||T1||/||T2|| : 8.7312 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 | | 0.428517 | | 2 2 | 1 1 | 40 | | 0.458468 | | 3 3 | 1 1 | 47 | | 0.458468 | | 6 6 | 1 1 | 82 | | 0.414494 | | 7 7 | 1 1 | 89 | | 0.414494 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026980 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026980 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028633 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5100 % Double Excitation Contribution (+/-): 0.2637 % / 1.2263 % ||T1||/||T2|| : 8.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.533731 | | 3 3 | 1 1 | 47 | | -0.533731 | | 6 6 | 1 1 | 82 | | 0.454012 | | 7 7 | 1 1 | 89 | | -0.454012 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.029846 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.029846 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.039448 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.039448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024413 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.002722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.894815 24.349165 2 1.002743 27.286018 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.329347027089483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6636 % Double Excitation Contribution (+/-): 0.2787 % / 2.0577 % ||T1||/||T2|| : 6.4654 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 | | 0.951943 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7116 % Double Excitation Contribution (+/-): 0.3821 % / 0.9062 % ||T1||/||T2|| : 8.7531 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 | | 0.428093 | | 2 2 | 1 1 | 40 | | 0.458539 | | 3 3 | 1 1 | 47 | | 0.458539 | | 6 6 | 1 1 | 82 | | 0.414626 | | 7 7 | 1 1 | 89 | | 0.414626 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026826 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026826 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028553 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022701 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.894815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.895063 24.355893 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.895063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.895063 24.355892 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.437027188314858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6795 % Double Excitation Contribution (+/-): 0.2765 % / 2.0440 % ||T1||/||T2|| : 6.4880 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 | | 0.951904 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.197666 Printed all double excitations greater than 0.030466 ******************************************************************************* -------------------------- 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= 1.002997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1887948668 5.1373696569 2 0.8489014678 23.0997839980 3 0.9359510815 25.4685244812 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.143294900173117 @@ 2 2 -198.483188299109088 @@ 2 3 -198.396138685429520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9511 % Double Excitation Contribution : 8.0489 % ||T1||/||T2|| : 3.3800 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 | | 0.949121 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.191782 Printed all double excitations greater than 0.056741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8392 % Double Excitation Contribution : 95.1608 % ||T1||/||T2|| : 0.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.074900 | | 5 6 | 1 1 | 52 | | 0.189854 | | 5 6 | 2 1 | 53 | | -0.047026 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.210508 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.043996 Printed all double excitations greater than 0.195101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2017 % Double Excitation Contribution : 7.7983 % ||T1||/||T2|| : 3.4385 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 | | 0.213156 | | 5 6 | 2 1 | 53 | | 0.924205 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.080228 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057075 | | 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.057397 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.120768 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068844 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.069889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192043 Printed all double excitations greater than 0.055851 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= 0.935951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188940 5.141330 2 0.850986 23.156509 3 0.936007 25.470040 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.396083006059257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9859 % Double Excitation Contribution : 8.0141 % ||T1||/||T2|| : 3.3879 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 | | 0.949310 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.225965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8556 % Double Excitation Contribution : 95.1444 % ||T1||/||T2|| : 0.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.075399 | | 5 6 | 1 1 | 52 | | 0.189441 | | 5 6 | 2 1 | 53 | | -0.049149 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.211074 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.044071 Printed all double excitations greater than 0.195084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2559 % Double Excitation Contribution : 7.7441 % ||T1||/||T2|| : 3.4515 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 | | 0.213315 | | 5 6 | 2 1 | 53 | | 0.924481 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.079719 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056706 | | 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.057312 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.120347 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068553 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.069328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192100 Printed all double excitations greater than 0.055657 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= 0.850986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189121 5.146244 2 0.853531 23.225760 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= 0.853531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189116 5.146118 2 0.853455 23.223692 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.478634764687655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0271 % Double Excitation Contribution : 7.9729 % ||T1||/||T2|| : 3.3974 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 | | 0.949535 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.225201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8778 % Double Excitation Contribution : 95.1222 % ||T1||/||T2|| : 0.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.076005 | | 5 6 | 1 1 | 52 | | 0.188920 | | 5 6 | 2 1 | 53 | | -0.051828 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.211813 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.922922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.044172 Printed all double excitations greater than 0.195061 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190400 5.181051 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190398 5.180997 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.141691611470861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2987 % Double Excitation Contribution : 7.7013 % ||T1||/||T2|| : 3.4619 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 | | 0.951008 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.220084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192144 Printed all double excitations greater than 0.055503 ******************************************************************************* -------------------------- 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= 0.949829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429771240 3.8906054546 2 0.7967749167 21.6813483873 3 0.9050639685 24.6280433815 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.189112642950477 @@ 2 2 -198.535314850251297 @@ 2 3 -198.427025798453826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1973 % Double Excitation Contribution (+/-): 0.2134 % / 1.5893 % ||T1||/||T2|| : 7.3805 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 | | 0.978469 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089737 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2924 % Double Excitation Contribution (+/-): 3.0817 % / 86.6259 % ||T1||/||T2|| : 0.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.139129 | | 1 2 | 4 1 | 25 | | -0.082912 | | 5 6 | 1 1 | 52 | | 0.254896 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.892743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.064163 Printed all double excitations greater than 0.189428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8020 % Double Excitation Contribution (+/-): 0.4214 % / 1.7766 % ||T1||/||T2|| : 6.6706 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 | | 0.436822 | | 5 6 | 2 1 | 53 | | 0.872061 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.048367 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.030050 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.033517 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037904 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045532 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029651 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= 0.905064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143052 3.892654 2 0.798189 21.719832 3 0.905092 24.628802 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.426997928227848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2020 % Double Excitation Contribution (+/-): 0.2132 % / 1.5848 % ||T1||/||T2|| : 7.3904 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 | | 0.978501 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089555 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3090 % Double Excitation Contribution (+/-): 3.0831 % / 86.6078 % ||T1||/||T2|| : 0.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.139808 | | 1 2 | 4 1 | 25 | | -0.082987 | | 5 6 | 1 1 | 52 | | 0.254632 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.892460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.064215 Printed all double excitations greater than 0.189411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8111 % Double Excitation Contribution (+/-): 0.4196 % / 1.7693 % ||T1||/||T2|| : 6.6847 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 | | 0.436803 | | 5 6 | 2 1 | 53 | | 0.872153 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.048161 | | 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.029958 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.033457 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037787 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045384 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029590 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= 0.798189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143231 3.897519 2 0.801433 21.808091 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= 0.801433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143229 3.897461 2 0.801337 21.805482 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.530753019376988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2126 % Double Excitation Contribution (+/-): 0.2127 % / 1.5747 % ||T1||/||T2|| : 7.4127 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 | | 0.978571 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089151 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3469 % Double Excitation Contribution (+/-): 3.0864 % / 86.5667 % ||T1||/||T2|| : 0.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 23 | | -0.141340 | | 1 2 | 4 1 | 25 | | -0.083138 | | 5 6 | 1 1 | 52 | | 0.253954 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.891833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.064333 Printed all double excitations greater than 0.189371 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144242 3.925025 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144242 3.925023 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.187847814758101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2668 % Double Excitation Contribution (+/-): 0.2102 % / 1.5230 % ||T1||/||T2|| : 7.5297 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 | | 0.978927 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.087071 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026330 ******************************************************************************* -------------------------- 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= 1.002997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1887948668 5.1373696569 2 0.8489014678 23.0997839980 3 0.9359510815 25.4685244812 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.143294900173117 @@ 3 2 -198.483188299109059 @@ 3 3 -198.396138685429520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9511 % Double Excitation Contribution : 8.0489 % ||T1||/||T2|| : 3.3800 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 | | 0.949121 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.191782 Printed all double excitations greater than 0.056741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8392 % Double Excitation Contribution : 95.1608 % ||T1||/||T2|| : 0.2255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.074900 | | 5 7 | 1 1 | 55 | | 0.189854 | | 5 7 | 2 1 | 56 | | -0.047026 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.210508 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.043996 Printed all double excitations greater than 0.195101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2017 % Double Excitation Contribution : 7.7983 % ||T1||/||T2|| : 3.4385 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 | | 0.213156 | | 5 7 | 2 1 | 56 | | 0.924205 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057075 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.080228 | | 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.057397 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.120768 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.069889 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192043 Printed all double excitations greater than 0.055851 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= 0.935951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188940 5.141330 2 0.850986 23.156509 3 0.936007 25.470040 Converged root to diff. -0.000056 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.396083006059257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9859 % Double Excitation Contribution : 8.0141 % ||T1||/||T2|| : 3.3879 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 | | 0.949310 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.225965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.191819 Printed all double excitations greater than 0.056618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8556 % Double Excitation Contribution : 95.1444 % ||T1||/||T2|| : 0.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.075399 | | 5 7 | 1 1 | 55 | | 0.189441 | | 5 7 | 2 1 | 56 | | -0.049149 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.211074 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.044071 Printed all double excitations greater than 0.195084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2559 % Double Excitation Contribution : 7.7441 % ||T1||/||T2|| : 3.4515 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 | | 0.213315 | | 5 7 | 2 1 | 56 | | 0.924481 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056706 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.079719 | | 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.057312 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.120347 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.069328 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192100 Printed all double excitations greater than 0.055657 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= 0.850986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189121 5.146244 2 0.853531 23.225760 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= 0.853531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189116 5.146118 2 0.853455 23.223692 Converged root to diff. 0.000076 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.478634764687655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0271 % Double Excitation Contribution : 7.9729 % ||T1||/||T2|| : 3.3974 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 | | 0.949535 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.225201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8778 % Double Excitation Contribution : 95.1222 % ||T1||/||T2|| : 0.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.076005 | | 5 7 | 1 1 | 55 | | 0.188920 | | 5 7 | 2 1 | 56 | | -0.051828 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.211813 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.922922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.044172 Printed all double excitations greater than 0.195061 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190400 5.181051 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190398 5.180997 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.141691611470890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2987 % Double Excitation Contribution : 7.7013 % ||T1||/||T2|| : 3.4619 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 | | 0.951008 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.220084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.192144 Printed all double excitations greater than 0.055503 ******************************************************************************* -------------------------- 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= 0.949829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1429771240 3.8906054546 2 0.7967749167 21.6813483873 3 0.9050639685 24.6280433815 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.189112642950477 @@ 3 2 -198.535314850251297 @@ 3 3 -198.427025798453826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1973 % Double Excitation Contribution (+/-): 0.2134 % / 1.5893 % ||T1||/||T2|| : 7.3805 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 | | 0.978469 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089737 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.2924 % Double Excitation Contribution (+/-): 3.0817 % / 86.6259 % ||T1||/||T2|| : 0.3387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.139129 | | 1 3 | 4 1 | 28 | | -0.082912 | | 5 7 | 1 1 | 55 | | 0.254896 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.892743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.064163 Printed all double excitations greater than 0.189428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8020 % Double Excitation Contribution (+/-): 0.4214 % / 1.7766 % ||T1||/||T2|| : 6.6706 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 | | 0.436822 | | 5 7 | 2 1 | 56 | | 0.872061 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.030050 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.048367 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.033517 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037904 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045532 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197790 Printed all double excitations greater than 0.029651 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= 0.905064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143052 3.892654 2 0.798189 21.719832 3 0.905092 24.628802 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.426997928227848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2020 % Double Excitation Contribution (+/-): 0.2132 % / 1.5848 % ||T1||/||T2|| : 7.3904 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 | | 0.978501 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089555 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198194 Printed all double excitations greater than 0.026818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3090 % Double Excitation Contribution (+/-): 3.0831 % / 86.6078 % ||T1||/||T2|| : 0.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.139808 | | 1 3 | 4 1 | 28 | | -0.082987 | | 5 7 | 1 1 | 55 | | 0.254632 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.892460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.064215 Printed all double excitations greater than 0.189411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8111 % Double Excitation Contribution (+/-): 0.4196 % / 1.7693 % ||T1||/||T2|| : 6.6847 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 | | 0.436803 | | 5 7 | 2 1 | 56 | | 0.872153 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.029958 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.048161 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.033457 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037787 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045384 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029590 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= 0.798189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143231 3.897519 2 0.801433 21.808091 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= 0.801433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143229 3.897461 2 0.801337 21.805482 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.530753019376988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2126 % Double Excitation Contribution (+/-): 0.2127 % / 1.5747 % ||T1||/||T2|| : 7.4127 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 | | 0.978571 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089151 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3469 % Double Excitation Contribution (+/-): 3.0864 % / 86.5667 % ||T1||/||T2|| : 0.3397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 26 | | -0.141340 | | 1 3 | 4 1 | 28 | | -0.083138 | | 5 7 | 1 1 | 55 | | 0.253954 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.891833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.064333 Printed all double excitations greater than 0.189371 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144242 3.925025 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144242 3.925023 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.187847814758101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2668 % Double Excitation Contribution (+/-): 0.2102 % / 1.5230 % ||T1||/||T2|| : 7.5297 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 | | 0.978927 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.087071 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026330 ******************************************************************************* -------------------------- 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= 1.098777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3860060264 10.5037582911 2 0.8393663356 22.8403198513 3 1.0973797330 29.8612215387 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.946083740578985 @@ 4 2 -198.492723431344075 @@ 4 3 -198.234710033961420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution : 99.9388 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006826 | | 3 2 | 1 1 | 10 | | -0.006826 | | 6 7 | 1 1 | 37 | | 0.014628 | | 7 6 | 1 1 | 30 | | 0.014628 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.906663 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.379477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004947 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3472 % Double Excitation Contribution : 99.6528 % ||T1||/||T2|| : 0.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.037299 | | 3 2 | 1 1 | 10 | | -0.037299 | | 6 7 | 1 1 | 37 | | -0.016360 | | 7 6 | 1 1 | 30 | | -0.016360 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.375108 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.901983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.011784 Printed all double excitations greater than 0.199653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4616 % Double Excitation Contribution : 6.5384 % ||T1||/||T2|| : 3.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.525897 | | 3 2 | 1 1 | 10 | | 0.525897 | | 6 7 | 1 1 | 37 | | -0.435585 | | 7 6 | 1 1 | 30 | | 0.435585 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.073557 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.073557 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.062237 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.062237 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.079404 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.079404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051141 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.097380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386056 10.505105 2 0.839464 22.842989 3 1.097380 29.861230 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.234709738261159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0612 % Double Excitation Contribution : 99.9388 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.006828 | | 3 2 | 1 1 | 10 | | -0.006828 | | 6 7 | 1 1 | 37 | | 0.014627 | | 7 6 | 1 1 | 30 | | 0.014627 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.906642 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.379528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.004947 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3472 % Double Excitation Contribution : 99.6528 % ||T1||/||T2|| : 0.0590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.037298 | | 3 2 | 1 1 | 10 | | -0.037298 | | 6 7 | 1 1 | 37 | | -0.016361 | | 7 6 | 1 1 | 30 | | -0.016361 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.375160 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.901961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.011784 Printed all double excitations greater than 0.199653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4616 % Double Excitation Contribution : 6.5384 % ||T1||/||T2|| : 3.7808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.525897 | | 3 2 | 1 1 | 10 | | 0.525897 | | 6 7 | 1 1 | 37 | | -0.435585 | | 7 6 | 1 1 | 30 | | 0.435585 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.073557 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.073557 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.062237 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.062237 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.079404 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.079404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051141 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= 0.839464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394567 10.736707 2 0.856062 23.294639 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= 0.856062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394053 10.722725 2 0.855076 23.267791 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= 0.855076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394084 10.723560 2 0.855135 23.269397 Converged root to diff. -0.000059 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.476955142559177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0635 % Double Excitation Contribution : 99.9365 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.007040 | | 3 2 | 1 1 | 10 | | -0.007040 | | 6 7 | 1 1 | 37 | | 0.014922 | | 7 6 | 1 1 | 30 | | 0.014922 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.902999 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.387563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.005041 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4122 % Double Excitation Contribution : 99.5878 % ||T1||/||T2|| : 0.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.040437 | | 3 2 | 1 1 | 10 | | -0.040437 | | 6 7 | 1 1 | 37 | | -0.018603 | | 7 6 | 1 1 | 30 | | -0.018603 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.381791 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.897485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.012840 Printed all double excitations greater than 0.199587 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406956 11.073845 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406631 11.065004 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406640 11.065228 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.925450110418353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0672 % Double Excitation Contribution : 99.9328 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.007344 | | 3 2 | 1 1 | 10 | | -0.007344 | | 6 7 | 1 1 | 37 | | 0.015370 | | 7 6 | 1 1 | 30 | | 0.015370 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.897921 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.398487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.005184 Printed all double excitations greater than 0.199933 ******************************************************************************* -------------------------- 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= 1.060951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3649055930 9.9295862904 2 0.7685541082 20.9134211248 3 1.0594224643 28.8283517178 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.967184173998049 @@ 4 2 -198.563535658739113 @@ 4 3 -198.272667302617577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2276 % Double Excitation Contribution (+/-): 0.1021 % / 99.6703 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.010941 | | 3 2 | 1 1 | 10 | | -0.010941 | | 6 7 | 1 1 | 37 | | -0.028877 | | 7 6 | 1 1 | 30 | | 0.028877 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.934036 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.301204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.009542 Printed all double excitations greater than 0.199772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9038 % Double Excitation Contribution (+/-): 0.1058 % / 98.9904 % ||T1||/||T2|| : 0.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.061703 | | 3 2 | 1 1 | 10 | | -0.061703 | | 6 7 | 1 1 | 37 | | 0.020931 | | 7 6 | 1 1 | 30 | | -0.020931 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.296765 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.928102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.019014 Printed all double excitations greater than 0.199094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5100 % Double Excitation Contribution (+/-): 0.2637 % / 1.2263 % ||T1||/||T2|| : 8.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.533731 | | 3 2 | 1 1 | 10 | | -0.533731 | | 6 7 | 1 1 | 37 | | -0.454012 | | 7 6 | 1 1 | 30 | | -0.454012 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.029845 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.029845 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.039449 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.039449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024413 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364966 9.931230 2 0.768656 20.916199 3 1.059421 28.828306 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.272668991441208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2277 % Double Excitation Contribution (+/-): 0.1021 % / 99.6703 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.010944 | | 3 2 | 1 1 | 10 | | -0.010944 | | 6 7 | 1 1 | 37 | | -0.028877 | | 7 6 | 1 1 | 30 | | 0.028877 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.934009 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.301285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.009543 Printed all double excitations greater than 0.199772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9041 % Double Excitation Contribution (+/-): 0.1059 % / 98.9900 % ||T1||/||T2|| : 0.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.061712 | | 3 2 | 1 1 | 10 | | -0.061712 | | 6 7 | 1 1 | 37 | | 0.020941 | | 7 6 | 1 1 | 30 | | -0.020941 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.296840 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.928071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.019017 Printed all double excitations greater than 0.199094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5100 % Double Excitation Contribution (+/-): 0.2637 % / 1.2263 % ||T1||/||T2|| : 8.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.533731 | | 3 2 | 1 1 | 10 | | -0.533731 | | 6 7 | 1 1 | 37 | | -0.454012 | | 7 6 | 1 1 | 30 | | -0.454012 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.029845 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.029845 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.039449 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.039449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024413 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= 0.768656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375545 10.219094 2 0.786472 21.401001 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= 0.786472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374946 10.202796 2 0.785471 21.373757 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= 0.785471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374979 10.203711 2 0.785528 21.375291 Converged root to diff. -0.000056 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.546562245242200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2386 % Double Excitation Contribution (+/-): 0.1017 % / 99.6597 % ||T1||/||T2|| : 0.0489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011358 | | 3 2 | 1 1 | 10 | | -0.011358 | | 6 7 | 1 1 | 37 | | -0.029640 | | 7 6 | 1 1 | 30 | | 0.029640 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.929435 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.314031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.009769 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0601 % Double Excitation Contribution (+/-): 0.1053 % / 98.8346 % ||T1||/||T2|| : 0.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.066473 | | 3 2 | 1 1 | 10 | | -0.066473 | | 6 7 | 1 1 | 37 | | 0.024479 | | 7 6 | 1 1 | 30 | | -0.024479 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.307930 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.922292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.020592 Printed all double excitations greater than 0.198937 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387483 10.543954 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387137 10.534545 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387147 10.534805 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.944942793145771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2519 % Double Excitation Contribution (+/-): 0.1014 % / 99.6467 % ||T1||/||T2|| : 0.0502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011849 | | 3 2 | 1 1 | 10 | | -0.011849 | | 6 7 | 1 1 | 37 | | -0.030533 | | 7 6 | 1 1 | 30 | | 0.030533 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.924292 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.327760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.010037 Printed all double excitations greater than 0.199748 ******************************************************************************* -------------------------- 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= 1.035903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5729855853 15.5917309089 2 0.7755626649 21.1041336543 3 0.8335934639 22.6832320200 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.759104181638321 @@ 5 2 -198.556527102028269 @@ 5 3 -198.498496303096175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0357 % Double Excitation Contribution : 5.9643 % ||T1||/||T2|| : 3.9707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.923483 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130042 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.086269 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.086269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.193944 Printed all double excitations greater than 0.048844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3891 % Double Excitation Contribution : 99.6109 % ||T1||/||T2|| : 0.0625 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 | | -0.039391 | | 3 7 | 1 1 | 90 | | 0.039391 | | 6 2 | 1 1 | 43 | | -0.017738 | | 7 3 | 1 1 | 50 | | 0.017738 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.689448 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.689448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.012475 Printed all double excitations greater than 0.199611 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2235 % Double Excitation Contribution : 94.7765 % ||T1||/||T2|| : 0.2348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.196346 | | 5 1 | 1 3 | 29 | | -0.099653 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.660266 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.660266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.045710 Printed all double excitations greater than 0.194706 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= 0.833593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574599 15.635640 2 0.789696 21.488712 3 0.845777 23.014770 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= 0.845777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574508 15.633164 2 0.788898 21.467013 3 0.845090 22.996071 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= 0.845090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574513 15.633296 2 0.788943 21.468244 3 0.845129 22.997131 Converged root to diff. -0.000039 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.486960723542524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1225 % Double Excitation Contribution : 5.8775 % ||T1||/||T2|| : 4.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.923174 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130205 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.083669 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.083669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.194034 Printed all double excitations greater than 0.048487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4636 % Double Excitation Contribution : 99.5364 % ||T1||/||T2|| : 0.0682 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 | | -0.043422 | | 3 7 | 1 1 | 90 | | 0.043422 | | 6 2 | 1 1 | 43 | | -0.018753 | | 7 3 | 1 1 | 50 | | 0.018753 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.688433 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.688433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.013618 Printed all double excitations greater than 0.199536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3903 % Double Excitation Contribution : 94.6097 % ||T1||/||T2|| : 0.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | -0.201467 | | 5 1 | 1 3 | 29 | | -0.094707 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.658931 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.658931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.046434 Printed all double excitations greater than 0.194535 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= 0.788943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574926 15.644526 2 0.792566 21.566826 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= 0.792566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574898 15.643772 2 0.792337 21.560581 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= 0.792337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574900 15.643814 2 0.792351 21.560978 Converged root to diff. -0.000015 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.539738382064172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1439 % Double Excitation Contribution : 5.8561 % ||T1||/||T2|| : 4.0095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.923092 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130225 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.083033 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.083033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.194056 Printed all double excitations greater than 0.048399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4847 % Double Excitation Contribution : 99.5153 % ||T1||/||T2|| : 0.0698 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 | | -0.044495 | | 3 7 | 1 1 | 90 | | 0.044495 | | 6 2 | 1 1 | 43 | | -0.019035 | | 7 3 | 1 1 | 50 | | 0.019035 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.688156 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.688156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.013924 Printed all double excitations greater than 0.199515 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576358 15.683512 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576350 15.683276 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.755739949716997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2212 % Double Excitation Contribution : 5.7788 % ||T1||/||T2|| : 4.0379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.922776 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130276 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.080754 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.080754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.194135 Printed all double excitations greater than 0.048078 ******************************************************************************* -------------------------- 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= 0.605437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2941802181 8.0050509410 2 0.4622257295 12.5778019173 3 0.4650197042 12.6538298363 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.037909548882055 @@ 5 2 -198.869864037449560 @@ 5 3 -198.867070062752731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3766 % Double Excitation Contribution (+/-): 0.1234 % / 0.5000 % ||T1||/||T2|| : 12.6263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.981160 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004003 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010226 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012437 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008829 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005840 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004193 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003467 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008921 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008921 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003504 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014475 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004450 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004098 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004098 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014633 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006320 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006558 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006558 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009895 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005643 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003471 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003471 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011279 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009899 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006085 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003238 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008018 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004705 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004772 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003926 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005716 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007077 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003301 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003817 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006852 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006852 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004772 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003926 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004044 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005716 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007077 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003301 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003817 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004331 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006937 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005410 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003802 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004801 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003585 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005410 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003802 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004801 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003585 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003821 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003426 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005834 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004384 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005970 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003556 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004879 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004580 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004557 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003418 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007939 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010162 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004384 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005970 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003556 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004879 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004580 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004557 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003418 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007939 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010162 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008697 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004791 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004321 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010308 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005150 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003626 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010378 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004509 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005546 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005835 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004149 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008697 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004791 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004321 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010308 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005150 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003626 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010378 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004509 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005546 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005835 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3628 % Double Excitation Contribution (+/-): 0.0975 % / 99.5397 % ||T1||/||T2|| : 0.0603 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 | | 0.035156 | | 3 7 | 1 1 | 90 | | -0.035156 | | 6 2 | 1 1 | 43 | | -0.019751 | | 7 3 | 1 1 | 50 | | 0.019751 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694155 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.012046 Printed all double excitations greater than 0.199637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7482 % Double Excitation Contribution (+/-): 0.0942 % / 99.1576 % ||T1||/||T2|| : 0.0868 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 | | -0.036097 | | 3 7 | 1 1 | 90 | | -0.036097 | | 5 1 | 1 2 | 15 | | -0.018111 | | 5 1 | 1 3 | 29 | | -0.057574 | | 6 2 | 1 1 | 43 | | 0.019444 | | 7 3 | 1 1 | 50 | | 0.019444 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692735 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.017300 Printed all double excitations greater than 0.199250 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= 0.465020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294386 8.010642 2 0.465279 12.660873 3 0.468055 12.736413 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= 0.468055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294382 8.010551 2 0.465215 12.659131 3 0.467991 12.734683 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.864098769350903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.1232 % / 0.4982 % ||T1||/||T2|| : 12.6466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.981166 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004002 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010209 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012414 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008824 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005836 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004189 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003466 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008913 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008913 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003500 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014464 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004443 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004096 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004096 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014589 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006307 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006545 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006545 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009885 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005635 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003466 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003466 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011265 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009895 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006082 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003236 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008005 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004699 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004760 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003921 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005702 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007061 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003295 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003812 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006848 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006848 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004760 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003921 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004040 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005702 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007061 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003295 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003812 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004330 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006922 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005411 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003796 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004800 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005411 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003796 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004800 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003429 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005833 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004374 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005964 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003554 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004882 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004585 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004555 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003416 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007927 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010149 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004374 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005964 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003554 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004882 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004585 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004555 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003416 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007927 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010149 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008676 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003154 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003154 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004784 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004317 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010282 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005139 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003625 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010198 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004470 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005532 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005830 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004146 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003154 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008676 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003154 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004784 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004317 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010282 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005139 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003625 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010198 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004470 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005532 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005830 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3691 % Double Excitation Contribution (+/-): 0.0973 % / 99.5336 % ||T1||/||T2|| : 0.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.035525 | | 3 7 | 1 1 | 90 | | -0.035525 | | 6 2 | 1 1 | 43 | | -0.019881 | | 7 3 | 1 1 | 50 | | 0.019881 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694117 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.012151 Printed all double excitations greater than 0.199631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7457 % Double Excitation Contribution (+/-): 0.0940 % / 99.1604 % ||T1||/||T2|| : 0.0867 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 | | -0.036493 | | 3 7 | 1 1 | 90 | | -0.036493 | | 5 1 | 1 2 | 15 | | -0.018358 | | 5 1 | 1 3 | 29 | | -0.056709 | | 6 2 | 1 1 | 43 | | 0.019553 | | 7 3 | 1 1 | 50 | | 0.019553 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692728 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.017270 Printed all double excitations greater than 0.199253 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= 0.465215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294385 8.010635 2 0.465274 12.660761 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.866815353820783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3786 % Double Excitation Contribution (+/-): 0.1232 % / 0.4982 % ||T1||/||T2|| : 12.6466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.981166 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004002 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010209 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012414 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008824 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005836 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004189 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003466 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008913 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008913 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003500 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014464 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004443 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004096 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004096 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014589 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006307 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006545 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006545 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009885 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005635 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003466 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003466 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011265 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009895 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006082 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003236 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008005 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004699 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004760 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003921 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005702 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007061 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003295 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003812 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006848 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006848 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004760 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003921 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004040 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005702 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007061 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003295 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003812 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004330 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006922 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005411 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003796 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004800 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005411 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003796 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004800 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003429 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005833 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004374 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005964 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003554 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004882 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004585 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004555 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003416 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007927 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010149 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004374 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005964 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003554 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004882 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004585 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004555 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003416 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007927 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010149 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008676 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003154 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003154 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004784 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004317 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010282 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005139 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003625 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010198 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004470 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005532 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005830 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004146 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003154 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008676 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003154 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004784 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004317 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010282 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005139 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003625 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010198 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004470 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005532 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005830 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3691 % Double Excitation Contribution (+/-): 0.0973 % / 99.5336 % ||T1||/||T2|| : 0.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.035525 | | 3 7 | 1 1 | 90 | | -0.035525 | | 6 2 | 1 1 | 43 | | -0.019881 | | 7 3 | 1 1 | 50 | | 0.019881 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694117 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.012151 Printed all double excitations greater than 0.199631 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294621 8.017047 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294621 8.017041 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.037468931164511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3805 % Double Excitation Contribution (+/-): 0.1230 % / 0.4966 % ||T1||/||T2|| : 12.6652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.981170 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004001 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010187 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012386 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008818 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005832 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004185 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003465 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008902 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008902 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003494 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014448 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004433 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004094 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004094 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014531 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006292 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005279 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006529 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006529 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009871 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005626 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003460 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003460 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011247 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009889 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006078 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003234 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007990 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004693 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004744 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003915 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005686 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007042 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003288 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003805 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003983 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006846 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003983 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006846 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004744 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003915 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004035 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005686 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007042 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003288 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003805 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005713 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004328 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006905 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005410 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003789 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004798 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003593 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005410 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003789 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004798 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003593 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003431 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005832 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004364 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005958 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003553 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004885 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004589 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004552 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003414 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003364 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007911 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010136 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004364 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005958 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003553 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004885 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004589 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004552 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003414 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003364 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007911 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010136 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003322 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003322 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008647 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003153 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003153 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004777 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004313 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010247 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005126 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003624 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010130 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004439 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005517 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005822 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004142 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003322 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003322 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003153 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008647 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003153 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004777 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004313 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010247 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005126 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003624 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010130 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004439 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005517 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005822 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.003148 ******************************************************************************* -------------------------- 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= 0.880370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096784814 8.4267801399 2 0.7354318800 20.0121194471 3 0.8588088565 23.3693777565 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.022411285521173 @@ 6 2 -198.596657886948407 @@ 6 3 -198.473280910478053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0385 % Double Excitation Contribution : 17.9615 % ||T1||/||T2|| : 2.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.896762 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.377043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.181150 Printed all double excitations greater than 0.084762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2171 % Double Excitation Contribution : 86.7829 % ||T1||/||T2|| : 0.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.084058 | | 5 2 | 1 1 | 22 | | 0.344418 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.072711 Printed all double excitations greater than 0.186315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3521 % Double Excitation Contribution : 6.6479 % ||T1||/||T2|| : 3.7473 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 | | 0.956625 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.141776 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066389 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061106 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056108 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.058178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051567 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= 0.858809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309766 8.429156 2 0.736056 20.029090 3 0.858794 23.368966 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.473296058702999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0797 % Double Excitation Contribution : 17.9203 % ||T1||/||T2|| : 2.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.896991 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.376525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.181196 Printed all double excitations greater than 0.084665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2019 % Double Excitation Contribution : 86.7981 % ||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 | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.084176 | | 5 2 | 1 1 | 22 | | 0.344158 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.072669 Printed all double excitations greater than 0.186331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3630 % Double Excitation Contribution : 6.6370 % ||T1||/||T2|| : 3.7506 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 | | 0.956688 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.141609 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066291 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061044 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056039 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.058133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193249 Printed all double excitations greater than 0.051525 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= 0.736056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310251 8.442363 2 0.739491 20.122563 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= 0.739491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310239 8.442022 2 0.739396 20.120000 Converged root to diff. 0.000094 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.592693340283461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2995 % Double Excitation Contribution : 17.7005 % ||T1||/||T2|| : 2.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.898213 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.373772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181438 Printed all double excitations greater than 0.084144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1250 % Double Excitation Contribution : 86.8750 % ||T1||/||T2|| : 0.3887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.085112 | | 5 2 | 1 1 | 22 | | 0.342708 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.072457 Printed all double excitations greater than 0.186414 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311778 8.483911 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311773 8.483779 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.020316613628950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9698 % Double Excitation Contribution : 17.0302 % ||T1||/||T2|| : 2.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.901927 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.365251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.182176 Printed all double excitations greater than 0.082535 ******************************************************************************* -------------------------- 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= 0.837642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878558728 7.8329567525 2 0.6566381860 17.8680339661 3 0.8360991120 22.7514141749 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.044233894132333 @@ 6 2 -198.675451580960839 @@ 6 3 -198.495990654930722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5578 % Double Excitation Contribution (+/-): 0.1686 % / 3.2736 % ||T1||/||T2|| : 5.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.970795 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.155449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9015 % Double Excitation Contribution (+/-): 2.1488 % / 72.9497 % ||T1||/||T2|| : 0.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.150896 | | 5 2 | 1 1 | 22 | | 0.456251 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.818696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099803 Printed all double excitations greater than 0.173319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8630 % Double Excitation Contribution (+/-): 0.5844 % / 1.5527 % ||T1||/||T2|| : 6.7671 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 | | 0.970329 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.069338 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.030003 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.053439 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029237 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= 0.836099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287857 7.832993 2 0.656685 17.869301 3 0.836093 22.751245 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.495996855276246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5583 % Double Excitation Contribution (+/-): 0.1686 % / 3.2731 % ||T1||/||T2|| : 5.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.970797 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.155431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9009 % Double Excitation Contribution (+/-): 2.1488 % / 72.9504 % ||T1||/||T2|| : 0.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.150896 | | 5 2 | 1 1 | 22 | | 0.456244 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.818700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099802 Printed all double excitations greater than 0.173320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8630 % Double Excitation Contribution (+/-): 0.5844 % / 1.5527 % ||T1||/||T2|| : 6.7671 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 | | 0.970328 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.069338 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.030004 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.053439 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029237 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= 0.656685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288329 7.845843 2 0.662040 18.015028 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= 0.662040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288321 7.845604 2 0.661888 18.010879 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= 0.661888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288321 7.845608 2 0.661892 18.010994 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.670197888168502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6293 % Double Excitation Contribution (+/-): 0.1684 % / 3.2024 % ||T1||/||T2|| : 5.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.971189 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.153319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7716 % Double Excitation Contribution (+/-): 2.1525 % / 73.0759 % ||T1||/||T2|| : 0.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | -0.153489 | | 5 2 | 1 1 | 22 | | 0.453675 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.819040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.099542 Printed all double excitations greater than 0.173469 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289215 7.869939 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289215 7.869949 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.042874462309896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7550 % Double Excitation Contribution (+/-): 0.1683 % / 3.0768 % ||T1||/||T2|| : 5.4604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 22 | | 0.971880 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.149493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036028 ******************************************************************************* -------------------------- 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= 0.880370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3096784814 8.4267801399 2 0.7354318800 20.0121194471 3 0.8588088565 23.3693777565 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.022411285521173 @@ 7 2 -198.596657886948407 @@ 7 3 -198.473280910478053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0385 % Double Excitation Contribution : 17.9615 % ||T1||/||T2|| : 2.1372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.896762 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.377043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.181150 Printed all double excitations greater than 0.084762 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2171 % Double Excitation Contribution : 86.7829 % ||T1||/||T2|| : 0.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.084058 | | 5 3 | 1 1 | 25 | | 0.344418 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.072711 Printed all double excitations greater than 0.186315 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3521 % Double Excitation Contribution : 6.6479 % ||T1||/||T2|| : 3.7473 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 | | 0.956625 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.141776 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066389 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061106 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.058178 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193238 Printed all double excitations greater than 0.051567 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= 0.858809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309766 8.429156 2 0.736056 20.029090 3 0.858794 23.368966 Converged root to diff. 0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.473296058702999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0797 % Double Excitation Contribution : 17.9203 % ||T1||/||T2|| : 2.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.896991 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.376525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.181196 Printed all double excitations greater than 0.084665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2019 % Double Excitation Contribution : 86.7981 % ||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 | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.084176 | | 5 3 | 1 1 | 25 | | 0.344158 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.072669 Printed all double excitations greater than 0.186331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3630 % Double Excitation Contribution : 6.6370 % ||T1||/||T2|| : 3.7506 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 | | 0.956688 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.141609 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066291 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061044 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.058133 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193249 Printed all double excitations greater than 0.051525 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= 0.736056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310251 8.442363 2 0.739491 20.122563 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= 0.739491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310239 8.442022 2 0.739396 20.120000 Converged root to diff. 0.000094 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.592693340283461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2995 % Double Excitation Contribution : 17.7005 % ||T1||/||T2|| : 2.1563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.898213 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.373772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181438 Printed all double excitations greater than 0.084144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1250 % Double Excitation Contribution : 86.8750 % ||T1||/||T2|| : 0.3887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.085112 | | 5 3 | 1 1 | 25 | | 0.342708 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.072457 Printed all double excitations greater than 0.186414 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311778 8.483911 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311773 8.483779 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.020316613628950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9698 % Double Excitation Contribution : 17.0302 % ||T1||/||T2|| : 2.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.901927 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.365251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.182176 Printed all double excitations greater than 0.082535 ******************************************************************************* -------------------------- 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= 0.837642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2878558728 7.8329567525 2 0.6566381860 17.8680339661 3 0.8360991120 22.7514141749 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.044233894132333 @@ 7 2 -198.675451580960868 @@ 7 3 -198.495990654930722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5578 % Double Excitation Contribution (+/-): 0.1686 % / 3.2736 % ||T1||/||T2|| : 5.2964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.970795 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.155449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9015 % Double Excitation Contribution (+/-): 2.1488 % / 72.9497 % ||T1||/||T2|| : 0.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.150896 | | 5 3 | 1 1 | 25 | | 0.456251 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.818696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099803 Printed all double excitations greater than 0.173319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8630 % Double Excitation Contribution (+/-): 0.5844 % / 1.5527 % ||T1||/||T2|| : 6.7671 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 | | 0.970329 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.069338 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.030003 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.053439 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029237 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= 0.836099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287857 7.832993 2 0.656685 17.869301 3 0.836093 22.751245 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.495996855276246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5583 % Double Excitation Contribution (+/-): 0.1686 % / 3.2731 % ||T1||/||T2|| : 5.2968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.970797 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.155431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196528 Printed all double excitations greater than 0.037103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9009 % Double Excitation Contribution (+/-): 2.1488 % / 72.9504 % ||T1||/||T2|| : 0.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.150896 | | 5 3 | 1 1 | 25 | | 0.456244 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.818700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099802 Printed all double excitations greater than 0.173320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8630 % Double Excitation Contribution (+/-): 0.5844 % / 1.5527 % ||T1||/||T2|| : 6.7671 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 | | 0.970328 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.069338 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.030004 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.053439 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029237 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= 0.656685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288329 7.845843 2 0.662040 18.015028 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= 0.662040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288321 7.845604 2 0.661888 18.010879 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= 0.661888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288321 7.845608 2 0.661892 18.010994 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.670197888168502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6293 % Double Excitation Contribution (+/-): 0.1684 % / 3.2024 % ||T1||/||T2|| : 5.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.971189 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.153319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7716 % Double Excitation Contribution (+/-): 2.1525 % / 73.0759 % ||T1||/||T2|| : 0.5738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | -0.153489 | | 5 3 | 1 1 | 25 | | 0.453675 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.819040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.099542 Printed all double excitations greater than 0.173469 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289215 7.869939 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289215 7.869949 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.042874462309896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7550 % Double Excitation Contribution (+/-): 0.1683 % / 3.0768 % ||T1||/||T2|| : 5.4604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 25 | | 0.971880 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.149493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196728 Printed all double excitations greater than 0.036028 ******************************************************************************* -------------------------- 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= 0.982557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4497697790 12.2388582616 2 0.7794820349 21.2107851356 3 0.9812392925 26.7008793891 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.882319987983976 @@ 8 2 -198.552607732087779 @@ 8 3 -198.350850474495132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0835 % Double Excitation Contribution : 99.9165 % ||T1||/||T2|| : 0.0289 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 | | 0.016620 | | 3 6 | 1 1 | 30 | | -0.016620 | | 6 3 | 1 1 | 17 | | -0.009831 | | 7 2 | 1 1 | 10 | | 0.009831 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695519 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.005779 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4091 % Double Excitation Contribution : 99.5909 % ||T1||/||T2|| : 0.0641 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 | | -0.040507 | | 3 6 | 1 1 | 30 | | -0.040507 | | 6 3 | 1 1 | 17 | | -0.018026 | | 7 2 | 1 1 | 10 | | -0.018026 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.689156 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.689156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.012792 Printed all double excitations greater than 0.199590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3261 % Double Excitation Contribution : 5.6739 % ||T1||/||T2|| : 4.0773 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 | | -0.680738 | | 3 6 | 1 1 | 30 | | 0.680738 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.101631 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.101631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194243 Printed all double excitations greater than 0.047640 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= 0.981239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.449804 12.239790 2 0.779577 21.213373 3 0.981237 26.700815 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.350852835691313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0835 % Double Excitation Contribution : 99.9165 % ||T1||/||T2|| : 0.0289 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 | | 0.016623 | | 3 6 | 1 1 | 30 | | -0.016623 | | 6 3 | 1 1 | 17 | | -0.009831 | | 7 2 | 1 1 | 10 | | 0.009831 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695519 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.005779 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4091 % Double Excitation Contribution : 99.5909 % ||T1||/||T2|| : 0.0641 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 | | -0.040507 | | 3 6 | 1 1 | 30 | | -0.040507 | | 6 3 | 1 1 | 17 | | -0.018026 | | 7 2 | 1 1 | 10 | | -0.018026 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.689156 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.689156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.012792 Printed all double excitations greater than 0.199590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3261 % Double Excitation Contribution : 5.6739 % ||T1||/||T2|| : 4.0773 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 | | -0.680738 | | 3 6 | 1 1 | 30 | | 0.680738 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.101631 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.101631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194243 Printed all double excitations greater than 0.047640 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= 0.779577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454836 12.376724 2 0.793158 21.582932 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= 0.793158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454510 12.367842 2 0.792299 21.559561 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= 0.792299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454531 12.368405 2 0.792354 21.561047 Converged root to diff. -0.000055 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.539735828109542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0860 % Double Excitation Contribution : 99.9140 % ||T1||/||T2|| : 0.0293 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 | | 0.016934 | | 3 6 | 1 1 | 30 | | -0.016934 | | 6 3 | 1 1 | 17 | | -0.009931 | | 7 2 | 1 1 | 10 | | 0.009931 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695473 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.005865 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4850 % Double Excitation Contribution : 99.5150 % ||T1||/||T2|| : 0.0698 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 | | -0.044518 | | 3 6 | 1 1 | 30 | | -0.044518 | | 6 3 | 1 1 | 17 | | -0.019023 | | 7 2 | 1 1 | 10 | | -0.019023 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688165 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.688165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.013929 Printed all double excitations greater than 0.199514 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462175 12.576428 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462012 12.571996 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462016 12.572091 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.870073911131840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0900 % Double Excitation Contribution : 99.9100 % ||T1||/||T2|| : 0.0300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.017419 | | 3 6 | 1 1 | 30 | | -0.017419 | | 6 3 | 1 1 | 17 | | -0.010091 | | 7 2 | 1 1 | 10 | | 0.010091 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695408 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.006001 Printed all double excitations greater than 0.199910 ******************************************************************************* -------------------------- 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= 0.957036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4538453183 12.3497593293 2 0.6906052728 18.7923254144 3 0.9561456682 26.0180471386 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.878244448613771 @@ 8 2 -198.641484494201535 @@ 8 3 -198.375944098736881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3445 % Double Excitation Contribution (+/-): 0.0982 % / 99.5574 % ||T1||/||T2|| : 0.0588 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 | | -0.034037 | | 3 6 | 1 1 | 30 | | -0.034037 | | 6 3 | 1 1 | 17 | | 0.019417 | | 7 2 | 1 1 | 10 | | 0.019417 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694279 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.011738 Printed all double excitations greater than 0.199655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8379 % Double Excitation Contribution (+/-): 0.1146 % / 99.0475 % ||T1||/||T2|| : 0.0919 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 | | -0.055298 | | 3 6 | 1 1 | 30 | | 0.055298 | | 6 3 | 1 1 | 17 | | -0.029230 | | 7 2 | 1 1 | 10 | | 0.029230 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.687941 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.687941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.018307 Printed all double excitations greater than 0.199160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1462 % Double Excitation Contribution (+/-): 0.4993 % / 1.3545 % ||T1||/||T2|| : 7.2762 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 | | 0.688662 | | 3 6 | 1 1 | 30 | | 0.688662 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050108 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.050108 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.037669 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.037669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027231 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= 0.956146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453868 12.350375 2 0.690671 18.794106 3 0.956143 26.017971 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.375946913577565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3445 % Double Excitation Contribution (+/-): 0.0982 % / 99.5573 % ||T1||/||T2|| : 0.0588 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 | | -0.034040 | | 3 6 | 1 1 | 30 | | -0.034040 | | 6 3 | 1 1 | 17 | | 0.019416 | | 7 2 | 1 1 | 10 | | 0.019416 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694278 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.011739 Printed all double excitations greater than 0.199655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8379 % Double Excitation Contribution (+/-): 0.1146 % / 99.0475 % ||T1||/||T2|| : 0.0919 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 | | -0.055298 | | 3 6 | 1 1 | 30 | | 0.055298 | | 6 3 | 1 1 | 17 | | -0.029230 | | 7 2 | 1 1 | 10 | | 0.029230 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.687941 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.687941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.018307 Printed all double excitations greater than 0.199160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1462 % Double Excitation Contribution (+/-): 0.4993 % / 1.3545 % ||T1||/||T2|| : 7.2762 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 | | 0.688662 | | 3 6 | 1 1 | 30 | | 0.688662 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050108 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.050108 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.037669 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.037669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027231 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= 0.690671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460296 12.525279 2 0.708704 19.284809 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= 0.708704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459879 12.513955 2 0.707575 19.254103 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= 0.707575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459905 12.514662 2 0.707646 19.256015 Converged root to diff. -0.000070 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.624444198169840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3579 % Double Excitation Contribution (+/-): 0.0976 % / 99.5445 % ||T1||/||T2|| : 0.0599 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 | | -0.034859 | | 3 6 | 1 1 | 30 | | -0.034859 | | 6 3 | 1 1 | 17 | | 0.019661 | | 7 2 | 1 1 | 10 | | 0.019661 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694188 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.011964 Printed all double excitations greater than 0.199642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9974 % Double Excitation Contribution (+/-): 0.1145 % / 98.8881 % ||T1||/||T2|| : 0.1004 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 | | -0.061126 | | 3 6 | 1 1 | 30 | | 0.061126 | | 6 3 | 1 1 | 17 | | -0.031078 | | 7 2 | 1 1 | 10 | | 0.031078 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.686458 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.686458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.019974 Printed all double excitations greater than 0.199000 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465387 12.663819 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465271 12.660678 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465274 12.660744 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.866815977033809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3695 % Double Excitation Contribution (+/-): 0.0972 % / 99.5333 % ||T1||/||T2|| : 0.0609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.035549 | | 3 6 | 1 1 | 30 | | -0.035549 | | 6 3 | 1 1 | 17 | | 0.019882 | | 7 2 | 1 1 | 10 | | 0.019882 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694115 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.012157 Printed all double excitations greater than 0.199630 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7569237582 Total MP2 energy: -199.3104188093 Total CC2 energy: -199.3175866954 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9983122 | 27.16546 | 219104.195 | 92.15 | | ^1Ag | 2 | 1.0955228 | 29.81069 | 240439.453 | 96.14 | | ^1Ag | 3 | 1.1081329 | 30.15383 | 243207.052 | 97.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9102322 | 24.76868 | 199772.868 | 98.75 | | ^3Ag | 2 | 1.0102318 | 27.48981 | 221720.245 | 99.26 | | ^3Ag | 3 | 1.0658615 | 29.00357 | 233929.565 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1966908 | 5.35223 | 43168.638 | 95.90 | | ^1B3u | 2 | 0.9297569 | 25.29997 | 204058.049 | 94.43 | | ^1B3u | 3 | 0.9949076 | 27.07281 | 218356.968 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1478069 | 4.02203 | 32439.868 | 98.84 | | ^3B3u | 2 | 0.9058341 | 24.64900 | 198807.606 | 98.43 | | ^3B3u | 3 | 0.9719246 | 26.44741 | 213312.793 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1966908 | 5.35223 | 43168.638 | 95.90 | | ^1B2u | 2 | 0.9297569 | 25.29997 | 204058.049 | 94.43 | | ^1B2u | 3 | 0.9949076 | 27.07281 | 218356.968 | 93.28 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1478069 | 4.02203 | 32439.868 | 98.84 | | ^3B2u | 2 | 0.9058341 | 24.64900 | 198807.606 | 98.43 | | ^3B2u | 3 | 0.9719246 | 26.44741 | 213312.793 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1028380 | 30.00975 | 242044.957 | 97.25 | | ^1B1g | 2 | 1.1081323 | 30.15381 | 243206.935 | 96.78 | | ^1B1g | 3 | 1.1219723 | 30.53042 | 246244.460 | 91.81 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0658600 | 29.00352 | 233929.219 | 99.13 | | ^3B1g | 2 | 1.1033424 | 30.02347 | 242155.660 | 98.97 | | ^3B1g | 3 | 1.1214475 | 30.51614 | 246129.285 | 96.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5907348 | 16.07471 | 129651.296 | 96.89 | | ^1B1u | 2 | 0.9731432 | 26.48057 | 213580.235 | 95.30 | | ^1B1u | 3 | 1.0419492 | 28.35288 | 228681.421 | 93.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3040820 | 8.27449 | 66738.281 | 99.52 | | ^3B1u | 2 | 0.9122141 | 24.82261 | 200207.851 | 98.68 | | ^3B1u | 3 | 0.9491077 | 25.82653 | 208305.051 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3398557 | 9.24794 | 74589.699 | 94.49 | | ^1B2g | 2 | 0.8478190 | 23.07033 | 186074.768 | 94.92 | | ^1B2g | 3 | 1.0614789 | 28.88431 | 232967.694 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3020918 | 8.22034 | 66301.491 | 98.63 | | ^3B2g | 2 | 0.8274459 | 22.51595 | 181603.377 | 98.19 | | ^3B2g | 3 | 1.0454815 | 28.44900 | 229456.662 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3398557 | 9.24794 | 74589.699 | 94.49 | | ^1B3g | 2 | 0.8478190 | 23.07033 | 186074.768 | 94.92 | | ^1B3g | 3 | 1.0614789 | 28.88431 | 232967.694 | 95.56 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3020918 | 8.22034 | 66301.491 | 98.63 | | ^3B3g | 2 | 0.8274459 | 22.51595 | 181603.377 | 98.19 | | ^3B3g | 3 | 1.0454815 | 28.44900 | 229456.662 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9721033 | 26.45228 | 213352.012 | 95.49 | | ^1Au | 2 | 0.9731446 | 26.48061 | 213580.554 | 95.30 | | ^1Au | 3 | 1.2548241 | 34.14550 | 275402.045 | 93.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9491082 | 25.82655 | 208305.174 | 98.36 | | ^3Au | 2 | 0.9725992 | 26.46577 | 213460.842 | 98.14 | | ^3Au | 3 | 1.2402213 | 33.74814 | 272197.118 | 97.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3192745169 2 ^1Ag -198.2220639308 3 ^1Ag -198.2094538222 1 ^3Ag -198.4073545262 2 ^3Ag -198.3073549178 3 ^3Ag -198.2517251624 1 ^1B3u -199.1208959052 2 ^1B3u -198.3878298040 3 ^1B3u -198.3226791359 1 ^3B3u -199.1697797786 2 ^3B3u -198.4117525828 3 ^3B3u -198.3456620874 1 ^1B2u -199.1208959052 2 ^1B2u -198.3878298040 3 ^1B2u -198.3226791359 1 ^3B2u -199.1697797786 2 ^3B2u -198.4117525828 3 ^3B2u -198.3456620874 1 ^1B1g -198.2147487133 2 ^1B1g -198.2094543555 3 ^1B1g -198.1956143728 1 ^3B1g -198.2517267385 2 ^3B1g -198.2142443155 3 ^3B1g -198.1961391479 1 ^1B1u -198.7268519210 2 ^1B1u -198.3444435304 3 ^1B1u -198.2756374643 1 ^3B1u -199.0135047097 2 ^3B1u -198.4053725998 3 ^3B1u -198.3684790398 1 ^1B2g -198.9777310154 2 ^1B2g -198.4697676633 3 ^1B2g -198.2561077699 1 ^3B2g -199.0154948717 2 ^3B2g -198.4901408176 3 ^3B2g -198.2721052071 1 ^1B3g -198.9777310154 2 ^1B3g -198.4697676633 3 ^1B3g -198.2561077699 1 ^3B3g -199.0154948717 2 ^3B3g -198.4901408176 3 ^3B3g -198.2721052071 1 ^1Au -198.3454833915 2 ^1Au -198.3444420811 3 ^1Au -198.0627626392 1 ^3Au -198.3684784777 2 ^3Au -198.3449875258 3 ^3Au -198.0773653610 Total SCF energy: -198.7569237582 Total RSTAR energy: -199.3175866954 Total CCSD energy: -199.3140102240 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5551516 | 15.10644 | 121841.701 | 0.22 | | ^1Ag | 2 | 0.5626064 | 15.30930 | 123477.833 | 0.69 | | ^1Ag | 3 | 0.9236691 | 25.13432 | 202721.941 | 70.31 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8986323 | 24.45303 | 197226.997 | 98.22 | | ^3Ag | 2 | 1.0036040 | 27.30945 | 220265.614 | 99.06 | | ^3Ag | 3 | 1.0609495 | 28.86990 | 232851.496 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1928630 | 5.24807 | 42328.538 | 94.10 | | ^1B3u | 2 | 0.9393482 | 25.56096 | 206163.092 | 94.22 | | ^1B3u | 3 | 1.0029972 | 27.29294 | 220132.444 | 13.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1444920 | 3.93183 | 31712.323 | 98.62 | | ^3B3u | 2 | 0.9087235 | 24.72762 | 199441.743 | 98.48 | | ^3B3u | 3 | 0.9498292 | 25.84617 | 208463.418 | 24.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1928630 | 5.24807 | 42328.538 | 94.10 | | ^1B2u | 2 | 0.9393482 | 25.56096 | 206163.092 | 94.22 | | ^1B2u | 3 | 1.0029972 | 27.29294 | 220132.444 | 13.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1444920 | 3.93183 | 31712.323 | 98.62 | | ^3B2u | 2 | 0.9087235 | 24.72762 | 199441.743 | 98.48 | | ^3B2u | 3 | 0.9498292 | 25.84617 | 208463.418 | 24.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5551527 | 15.10647 | 121841.942 | 0.12 | | ^1B1g | 2 | 1.0834618 | 29.48250 | 237792.384 | 43.25 | | ^1B1g | 3 | 1.0987765 | 29.89923 | 241153.569 | 96.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5412400 | 14.72789 | 118788.452 | 0.44 | | ^3B1g | 2 | 1.0162296 | 27.65301 | 223036.610 | 17.93 | | ^3B1g | 3 | 1.0609507 | 28.86994 | 232851.772 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5874977 | 15.98663 | 128940.849 | 95.35 | | ^1B1u | 2 | 0.9809696 | 26.69354 | 215297.943 | 93.04 | | ^1B1u | 3 | 1.0359026 | 28.18834 | 227354.340 | 50.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2906930 | 7.91016 | 63799.734 | 99.44 | | ^3B1u | 2 | 0.6031356 | 16.41215 | 132372.960 | 0.71 | | ^3B1u | 3 | 0.6054367 | 16.47477 | 132877.994 | 0.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3234337 | 8.80108 | 70985.489 | 89.08 | | ^1B2g | 2 | 0.8601148 | 23.40491 | 188773.371 | 93.28 | | ^1B2g | 3 | 0.8803696 | 23.95608 | 193218.793 | 10.39 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2947990 | 8.02189 | 64700.899 | 97.93 | | ^3B2g | 2 | 0.8081824 | 21.99176 | 177375.541 | 24.50 | | ^3B2g | 3 | 0.8376415 | 22.79339 | 183841.062 | 97.11 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3234337 | 8.80108 | 70985.489 | 89.08 | | ^1B3g | 2 | 0.8601148 | 23.40491 | 188773.371 | 93.28 | | ^1B3g | 3 | 0.8803696 | 23.95608 | 193218.793 | 10.39 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2947990 | 8.02189 | 64700.899 | 97.93 | | ^3B3g | 2 | 0.8081824 | 21.99176 | 177375.541 | 24.50 | | ^3B3g | 3 | 0.8376415 | 22.79339 | 183841.062 | 97.11 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6001486 | 16.33087 | 131717.394 | 0.17 | | ^1Au | 2 | 0.9809685 | 26.69351 | 215297.697 | 93.04 | | ^1Au | 3 | 0.9825572 | 26.73674 | 215646.384 | 95.77 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6031355 | 16.41215 | 132372.930 | 0.71 | | ^3Au | 2 | 0.9513727 | 25.88817 | 208802.173 | 51.89 | | ^3Au | 3 | 0.9570355 | 26.04226 | 210045.015 | 98.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7588585805 2 ^1Ag -198.7514038141 3 ^1Ag -198.3903410872 1 ^3Ag -198.4153778979 2 ^3Ag -198.3104062336 3 ^3Ag -198.2530607351 1 ^1B3u -199.1211472137 2 ^1B3u -198.3746620493 3 ^1B3u -198.3110129990 1 ^3B3u -199.1695182492 2 ^3B3u -198.4052867726 3 ^3B3u -198.3641809937 1 ^1B2u -199.1211472137 2 ^1B2u -198.3746620493 3 ^1B2u -198.3110129990 1 ^3B2u -199.1695182492 2 ^3B2u -198.4052867726 3 ^3B2u -198.3641809937 1 ^1B1g -198.7588574849 2 ^1B1g -198.2305483920 3 ^1B1g -198.2152337053 1 ^3B1g -198.7727702063 2 ^3B1g -198.2977806472 3 ^3B1g -198.2530594767 1 ^1B1u -198.7265124823 2 ^1B1u -198.3330406051 3 ^1B1u -198.2781076212 1 ^3B1u -199.0233172429 2 ^3B1u -198.7108746331 3 ^3B1u -198.7085735278 1 ^1B2g -198.9905765338 2 ^1B2g -198.4538954511 3 ^1B2g -198.4336406177 1 ^3B2g -199.0192112347 2 ^3B2g -198.5058277861 3 ^3B2g -198.4763687056 1 ^1B3g -198.9905765338 2 ^1B3g -198.4538954511 3 ^1B3g -198.4336406177 1 ^3B3g -199.0192112347 2 ^3B3g -198.5058277861 3 ^3B3g -198.4763687056 1 ^1Au -198.7138616141 2 ^1Au -198.3330417304 3 ^1Au -198.3314529913 1 ^3Au -198.7108747709 2 ^3Au -198.3626375128 3 ^3Au -198.3569747072 Total SCF energy: -198.7569237582 Total RSTAR energy: -199.3140102240 Total CC3 energy: -199.3320897670 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4066405 | 11.06525 | 89247.269 | 0.13 | | ^1Ag | 2 | 0.4194911 | 11.41493 | 92067.664 | 0.41 | | ^1Ag | 3 | 0.8274526 | 22.51613 | 181604.846 | 37.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8950626 | 24.35589 | 196443.528 | 97.68 | | ^3Ag | 2 | 1.0027427 | 27.28602 | 220076.591 | 98.71 | | ^3Ag | 3 | 1.0594208 | 28.82831 | 232515.985 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1903982 | 5.18100 | 41787.565 | 92.30 | | ^1B3u | 2 | 0.8534550 | 23.22369 | 187311.720 | 4.88 | | ^1B3u | 3 | 0.9360068 | 25.47004 | 205429.737 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1442420 | 3.92502 | 31657.449 | 98.27 | | ^3B3u | 2 | 0.8013367 | 21.80548 | 175873.086 | 10.35 | | ^3B3u | 3 | 0.9050918 | 24.62880 | 198644.696 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1903982 | 5.18100 | 41787.565 | 92.30 | | ^1B2u | 2 | 0.8534550 | 23.22369 | 187311.720 | 4.88 | | ^1B2u | 3 | 0.9360068 | 25.47004 | 205429.737 | 92.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1442420 | 3.92502 | 31657.449 | 98.27 | | ^3B2u | 2 | 0.8013367 | 21.80548 | 175873.086 | 10.35 | | ^3B2u | 3 | 0.9050918 | 24.62880 | 198644.696 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4066397 | 11.06523 | 89247.088 | 0.07 | | ^1B1g | 2 | 0.8551346 | 23.26940 | 187680.355 | 0.41 | | ^1B1g | 3 | 1.0973800 | 29.86123 | 240847.075 | 93.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3871470 | 10.53481 | 84968.939 | 0.25 | | ^3B1g | 2 | 0.7855275 | 21.37529 | 172403.362 | 1.06 | | ^3B1g | 3 | 1.0594208 | 28.82831 | 232515.982 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5763498 | 15.68328 | 126494.163 | 94.22 | | ^1B1u | 2 | 0.7923514 | 21.56098 | 173901.027 | 0.48 | | ^1B1u | 3 | 0.8451290 | 22.99713 | 185484.384 | 5.39 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2946208 | 8.01704 | 64661.799 | 99.38 | | ^3B1u | 2 | 0.4652744 | 12.66076 | 102115.929 | 0.37 | | ^3B1u | 3 | 0.4679910 | 12.73468 | 102712.151 | 0.75 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3117732 | 8.48378 | 68426.297 | 82.97 | | ^1B2g | 2 | 0.7393964 | 20.12000 | 162278.757 | 13.12 | | ^1B2g | 3 | 0.8587937 | 23.36897 | 188483.431 | 93.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2892153 | 7.86995 | 63475.422 | 96.75 | | ^3B2g | 2 | 0.6618919 | 18.01099 | 145268.475 | 24.77 | | ^3B2g | 3 | 0.8360929 | 22.75125 | 183501.182 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3117732 | 8.48378 | 68426.297 | 82.97 | | ^1B3g | 2 | 0.7393964 | 20.12000 | 162278.757 | 13.12 | | ^1B3g | 3 | 0.8587937 | 23.36897 | 188483.431 | 93.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2892153 | 7.86995 | 63475.422 | 96.75 | | ^3B3g | 2 | 0.6618919 | 18.01099 | 145268.475 | 24.77 | | ^3B3g | 3 | 0.8360929 | 22.75125 | 183501.182 | 97.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4620159 | 12.57209 | 101400.759 | 0.09 | | ^1Au | 2 | 0.7923539 | 21.56105 | 173901.587 | 0.49 | | ^1Au | 3 | 0.9812369 | 26.70082 | 215356.612 | 94.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4652738 | 12.66074 | 102115.793 | 0.37 | | ^3Au | 2 | 0.7076456 | 19.25602 | 155310.249 | 1.00 | | ^3Au | 3 | 0.9561429 | 26.01797 | 209849.098 | 98.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9254492833 2 ^1Ag -198.9125986209 3 ^1Ag -198.5046371976 1 ^3Ag -198.4370271883 2 ^3Ag -198.3293470271 3 ^3Ag -198.2726689798 1 ^1B3u -199.1416916115 2 ^1B3u -198.4786347647 3 ^1B3u -198.3960830061 1 ^3B3u -199.1878478148 2 ^3B3u -198.5307530194 3 ^3B3u -198.4269979282 1 ^1B2u -199.1416916115 2 ^1B2u -198.4786347647 3 ^1B2u -198.3960830061 1 ^3B2u -199.1878478148 2 ^3B2u -198.5307530194 3 ^3B2u -198.4269979282 1 ^1B1g -198.9254501104 2 ^1B1g -198.4769551426 3 ^1B1g -198.2347097383 1 ^3B1g -198.9449427931 2 ^3B1g -198.5465622452 3 ^3B1g -198.2726689914 1 ^1B1u -198.7557399497 2 ^1B1u -198.5397383821 3 ^1B1u -198.4869607235 1 ^3B1u -199.0374689312 2 ^3B1u -198.8668153538 3 ^3B1u -198.8640987694 1 ^1B2g -199.0203166136 2 ^1B2g -198.5926933403 3 ^1B2g -198.4732960587 1 ^3B2g -199.0428744623 2 ^3B2g -198.6701978882 3 ^3B2g -198.4959968553 1 ^1B3g -199.0203166136 2 ^1B3g -198.5926933403 3 ^1B3g -198.4732960587 1 ^3B3g -199.0428744623 2 ^3B3g -198.6701978882 3 ^3B3g -198.4959968553 1 ^1Au -198.8700739111 2 ^1Au -198.5397358281 3 ^1Au -198.3508528357 1 ^3Au -198.8668159770 2 ^3Au -198.6244441982 3 ^3Au -198.3759469136 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 27631.705 5599.641 Date and time (Linux) : Wed Oct 9 11:42:48 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 40 minutes 32 seconds Total wall time used in DALTON: 1 hour 33 minutes 20 seconds Date and time (Linux) : Wed Oct 9 11:42:48 2019 Host name : nazare086.cluster