************************************************************************ *************** 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 10:20:00 2019 Host name : nazare087.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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 25.563055 0.000000 1.000000 0.000000 IC 25.563055 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 19769.90 MHz ( 0.659453 cm-1) @ Nuclear repulsion energy : 26.129032258065 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 -26.384300 -1.695799 -0.797753 Huckel EHT eigenvalues for symmetry : 2 -0.776232 Huckel EHT eigenvalues for symmetry : 3 -0.776232 Huckel EHT eigenvalues for symmetry : 5 -26.383158 -1.498502 -0.610888 Huckel EHT eigenvalues for symmetry : 6 -0.683768 Huckel EHT eigenvalues for symmetry : 7 -0.683768 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:20:00 2019 Host name : nazare087.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 -198.631067943 1.44D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002479 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.699227957 2.88D-01 -6.82D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002186 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.702217249 5.68D-02 -2.99D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002736 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.702490831 1.73D-02 -2.74D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002388 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.702508108 4.25D-03 -1.73D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002506 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.702508917 5.73D-04 -8.09D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002464 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.702508934 5.45D-05 -1.75D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002468 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.702508935 3.79D-06 -1.60D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002467 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.702508935 5.29D-07 -1.05D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.702508934537 5.29D-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 -26.44439977 -1.68452951 -0.67360886 0.67732553 0.99254626 2.00089485 2.15484976 3.19354594 3.78737874 7.13845586 7.26724008 8.72530567 8.81779614 9.11292791 13.18317346 22.10673114 2 B3u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579 7.33028393 8.59947705 8.83718669 3 B2u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579 7.33028393 8.59947705 8.83718669 4 B1g 2.15484976 7.26724008 8.72530567 5 B1u -26.44424660 -1.54465336 -0.04332584 0.76343078 1.18127258 2.26189688 3.13118011 3.39264092 4.54467372 7.31901828 7.49576655 8.80064311 9.00694799 10.33107274 14.14634163 22.15065870 6 B2g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302 7.39679555 8.98364727 9.07880993 7 B3g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302 7.39679555 8.98364727 9.07880993 8 Au 2.26189688 7.31901828 8.80064311 E(LUMO) : -0.04332584 au (symmetry 5) - E(HOMO) : -0.67360886 au (symmetry 1) ------------------------------------------ gap : 0.63028303 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.168 0.034 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.702508934537 @ Nuclear repulsion: 26.129032258065 @ Electronic energy: -224.831541192602 @ Final gradient norm: 0.000000528641 Date and time (Linux) : Wed Oct 9 10:20:00 2019 Host name : nazare087.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 0.7037 -0.0037 0.0063 0.0350 -0.0090 0.0976 0.0000 2 F :s -0.0122 0.6734 0.1343 -0.2235 0.0289 0.5459 0.0000 3 F :s 0.0039 0.0045 -0.0030 -0.5045 0.1043 -0.1099 -0.0000 4 F :s 0.0014 -0.0163 0.0325 2.0801 -0.2207 -0.0192 0.0000 5 F :pz -0.0013 -0.0379 0.6101 -0.0285 -0.1394 -0.4942 -0.0000 6 F :pz 0.0004 -0.0173 0.0354 -0.1268 -1.1055 0.3170 -0.0000 7 F :pz 0.0004 0.0039 0.0217 0.2173 0.9536 0.2451 0.0000 8 F :dxx 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 0.0044 9 F :dyy 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 -0.0044 10 F :dzz 0.0008 0.0009 -0.0023 -0.0503 0.0082 -0.0188 -0.0000 11 F :dxx 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 -0.3528 12 F :dyy 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 0.3528 13 F :dzz 0.0015 0.0069 -0.0193 -0.3799 0.1582 -0.4342 0.0000 14 F :fxxz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 0.0030 15 F :fyyz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 -0.0030 16 F :fzzz 0.0001 0.0005 -0.0001 0.0111 0.0710 -0.0196 0.0000 Orbital 8 9 10 11 12 13 1 F :s -0.6362 -0.1081 -0.0207 -0.0000 -0.0000 -0.0676 2 F :s -2.9056 -0.4607 -0.0066 -0.0000 -0.0000 -0.2623 3 F :s 0.9541 0.1164 -0.0075 0.0000 0.0000 0.0960 4 F :s -0.7203 -0.0691 0.1700 0.0000 0.0000 -0.0565 5 F :pz 0.1543 -2.4110 -0.3361 -0.0000 0.0000 0.2205 6 F :pz -0.3222 4.0233 0.3163 -0.0000 0.0000 -0.0008 7 F :pz 0.0471 0.1010 0.0157 0.0000 -0.0000 -0.0362 8 F :dxx 0.1372 0.0165 0.0057 -0.0067 -0.4087 -0.2131 9 F :dyy 0.1372 0.0165 0.0057 0.0067 0.4087 -0.2131 10 F :dzz 0.1294 0.0294 -0.0072 -0.0000 0.0000 0.4838 11 F :dxx 0.8315 0.0246 -0.0491 -0.0021 0.1998 0.1779 12 F :dyy 0.8315 0.0246 -0.0491 0.0021 -0.1998 0.1779 13 F :dzz 0.6513 0.1929 -0.0644 0.0000 0.0000 -0.1510 14 F :fxxz 0.0258 -0.2990 0.2786 -0.3532 0.0072 -0.0270 15 F :fyyz 0.0258 -0.2990 0.2786 0.3532 -0.0072 -0.0270 16 F :fzzz 0.0139 -0.2727 -0.1689 0.0000 -0.0000 -0.0566 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409 2 F :px -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067 3 F :px -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019 4 F :dxz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935 5 F :dxz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591 6 F :fxxx -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761 7 F :fxyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761 8 F :fxzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410 Orbital 8 1 F :px 0.0427 2 F :px 3.1846 3 F :px -0.4147 4 F :dxz -0.1493 5 F :dxz 0.0744 6 F :fxxx -0.5272 7 F :fxyy -0.5272 8 F :fxzz -0.5614 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409 2 F :py -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067 3 F :py -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019 4 F :dyz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935 5 F :dyz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591 6 F :fxxy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761 7 F :fyyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761 8 F :fyzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410 Orbital 8 1 F :py 0.0427 2 F :py 3.1846 3 F :py -0.4147 4 F :dyz -0.1493 5 F :dyz 0.0744 6 F :fxxy -0.5272 7 F :fyyy -0.5272 8 F :fyzz -0.5614 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0088 0.0134 0.8174 2 F :dxy 0.7057 0.0042 -0.3995 3 F :fxyz -0.0060 0.7063 -0.0144 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0012 0.0013 0.0351 -0.0627 -0.0000 -0.0948 2 F :s -0.0123 0.7185 -0.1458 -0.1048 -0.4138 0.0000 -0.3660 3 F :s 0.0040 0.0043 -0.0092 -0.3252 -0.5873 0.0000 -0.2707 4 F :s 0.0006 0.0027 -0.0763 1.1720 3.6855 -0.0000 2.2357 5 F :pz -0.0011 0.0584 0.7246 -0.2125 0.0459 -0.0000 -0.7410 6 F :pz 0.0002 -0.0018 -0.0461 -0.6497 0.6743 0.0000 1.3721 7 F :pz 0.0007 -0.0090 0.1909 0.8903 -1.7213 0.0000 -1.0566 8 F :dxx 0.0010 0.0011 -0.0019 -0.0355 -0.0427 -0.0017 -0.0184 9 F :dyy 0.0010 0.0011 -0.0019 -0.0355 -0.0427 0.0017 -0.0184 10 F :dzz 0.0008 -0.0001 -0.0002 -0.0306 -0.0567 0.0000 -0.0030 11 F :dxx 0.0018 0.0021 -0.0066 -0.2186 -0.4449 0.3573 -0.4723 12 F :dyy 0.0018 0.0021 -0.0066 -0.2186 -0.4449 -0.3573 -0.4723 13 F :dzz 0.0016 -0.0010 0.0009 -0.2491 -0.4430 -0.0000 0.2974 14 F :fxxz 0.0001 -0.0002 0.0039 0.0440 -0.0407 0.0011 -0.1053 15 F :fyyz 0.0001 -0.0002 0.0039 0.0440 -0.0407 -0.0011 -0.1053 16 F :fzzz 0.0001 0.0002 0.0046 0.0450 -0.0463 -0.0000 -0.0912 Orbital 8 9 10 11 12 1 F :s -0.6057 0.1386 -0.0000 0.1500 0.0000 2 F :s -2.7946 0.7443 0.0000 0.4175 0.0000 3 F :s 1.0507 -0.2618 0.0000 -0.1655 -0.0000 4 F :s -1.6579 0.6690 0.0000 -0.1621 0.0000 5 F :pz -0.6566 -2.3889 -0.0000 0.3089 -0.0000 6 F :pz 0.9997 3.8593 0.0000 0.5366 0.0000 7 F :pz 0.4718 0.0980 0.0000 -0.1904 0.0000 8 F :dxx 0.1412 -0.0196 0.0127 -0.0904 0.4104 9 F :dyy 0.1412 -0.0196 -0.0127 -0.0904 -0.4104 10 F :dzz 0.1338 -0.0466 -0.0000 0.0839 -0.0000 11 F :dxx 0.8955 -0.2043 -0.0029 0.0009 -0.2092 12 F :dyy 0.8955 -0.2043 0.0029 0.0009 0.2092 13 F :dzz 0.7861 -0.4295 0.0000 -0.0316 -0.0000 14 F :fxxz -0.0786 -0.2222 -0.3537 0.1073 0.0124 15 F :fyyz -0.0786 -0.2222 0.3537 0.1073 -0.0124 16 F :fzzz -0.0732 -0.2899 0.0000 -0.3000 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7373 -0.1876 0.0110 -2.5022 -0.0000 -0.0503 -0.0864 2 F :px -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315 3 F :px -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890 4 F :dxz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468 5 F :dxz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658 6 F :fxxx 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819 7 F :fxyy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819 8 F :fxzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871 Orbital 8 1 F :px 0.0263 2 F :px -1.8083 3 F :px 0.1951 4 F :dxz -0.6965 5 F :dxz 0.4166 6 F :fxxx 0.3196 7 F :fxyy 0.3196 8 F :fxzz 0.2090 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7373 -0.1876 0.0110 -2.5022 0.0000 -0.0503 -0.0864 2 F :py -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315 3 F :py -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890 4 F :dyz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468 5 F :dyz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658 6 F :fxxy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819 7 F :fyyy 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819 8 F :fyzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871 Orbital 8 1 F :py 0.0263 2 F :py -1.8083 3 F :py 0.1951 4 F :dyz -0.6965 5 F :dyz 0.4166 6 F :fxxy 0.3196 7 F :fyyy 0.3196 8 F :fyzz 0.2090 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0033 -0.0254 -0.8208 2 F :dxy 0.7147 0.0058 0.4183 3 F :fxyz 0.0022 0.7073 -0.0247 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 10:20:00 2019 Host name : nazare087.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 : -199.2868461830773299 Iter. 1: Coupled cluster CC2 energy : -199.2868344252831889 Iter. 2: Coupled cluster CC2 energy : -199.2970947492818539 Iter. 3: Coupled cluster CC2 energy : -199.2997630994782696 Iter. 4: Coupled cluster CC2 energy : -199.2997156692078704 Iter. 5: Coupled cluster CC2 energy : -199.2997039018800081 Iter. 6: Coupled cluster CC2 energy : -199.2997150680509435 Iter. 7: Coupled cluster CC2 energy : -199.2997160178612717 Iter. 8: Coupled cluster CC2 energy : -199.2997157328734943 Iter. 9: Coupled cluster CC2 energy : -199.2997157292556381 CC2 energy converged to within 0.10D-07 is -199.299715729256 Final 2-norm of the CC vector function: 1.44733382D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7025089345 Total MP2 energy: -199.2868461831 Total CC2 energy: -199.2997157293 +--------------------------------------------+ ! 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.*** 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 0.9072734096 24.6881653333 2 1.0434073519 28.3925583393 3 1.0541599250 28.6851507378 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.392442319611689 @@ 1 2 -198.256308377384187 @@ 1 3 -198.245555804259055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1434 % Double Excitation Contribution : 15.8566 % ||T1||/||T2|| : 2.3036 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 | | -0.898522 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.216065 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.268075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.183459 Printed all double excitations greater than 0.079641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0268 % Double Excitation Contribution : 5.9732 % ||T1||/||T2|| : 3.9676 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 | | 0.925118 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.141901 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.090826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.193935 Printed all double excitations greater than 0.048880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1638 % Double Excitation Contribution : 11.8362 % ||T1||/||T2|| : 2.7292 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 | | 0.259802 | | 1 1 | 2 3 | 28 | | -0.189007 | | 2 2 | 1 1 | 40 | | 0.530464 | | 3 3 | 1 1 | 47 | | 0.530464 | | 6 6 | 1 1 | 82 | | -0.319302 | | 7 7 | 1 1 | 89 | | -0.319302 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.101007 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.101812 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.101812 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.167195 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.167195 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.073331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.187791 Printed all double excitations greater than 0.068808 -------------------------- 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. 68 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8387349005 22.8231376272 2 0.9731584664 26.4809889259 3 1.0118689056 27.5343535612 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.460980828777764 @@ 1 2 -198.326557262873536 @@ 1 3 -198.287846823624591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4119 % Double Excitation Contribution (+/-): 0.2691 % / 1.3190 % ||T1||/||T2|| : 7.8720 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 | | 0.971258 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.065864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2353 % Double Excitation Contribution (+/-): 0.7792 % / 0.9855 % ||T1||/||T2|| : 7.4610 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 | | 0.640867 | | 3 3 | 1 1 | 47 | | 0.640870 | | 6 6 | 1 1 | 82 | | 0.231913 | | 7 7 | 1 1 | 89 | | 0.231916 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.050364 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.050364 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057338 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057338 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.026986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198227 Printed all double excitations greater than 0.026569 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1656 % Double Excitation Contribution (+/-): 1.1454 % / 1.6890 % ||T1||/||T2|| : 5.8550 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 | | -0.689591 | | 3 3 | 1 1 | 47 | | 0.689600 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.064957 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.064957 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.071574 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.071576 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.035861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033671 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985072694 2.6805191557 2 0.9186283861 24.9971499617 3 0.9460025288 25.7420382743 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.201208459833794 @@ 2 2 -198.381087343105975 @@ 2 3 -198.353713200473777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4845 % Double Excitation Contribution : 6.5155 % ||T1||/||T2|| : 3.7879 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 | | 0.962117 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.200581 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.051588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193375 Printed all double excitations greater than 0.051051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7824 % Double Excitation Contribution : 12.2176 % ||T1||/||T2|| : 2.6805 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 | | 0.761224 | | 5 6 | 2 1 | 53 | | -0.540594 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.170065 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.231532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.187384 Printed all double excitations greater than 0.069908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2525 % Double Excitation Contribution : 4.7475 % ||T1||/||T2|| : 4.4792 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 | | 0.578938 | | 5 6 | 2 1 | 53 | | 0.782719 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.103586 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.062245 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.049832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0603002889 1.6408543292 2 0.8988241505 24.4582492953 3 0.9204266746 25.0460838791 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.239415440358130 @@ 2 2 -198.400891578796177 @@ 2 3 -198.379289054675667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3482 % Double Excitation Contribution (+/-): 0.3189 % / 1.3329 % ||T1||/||T2|| : 7.7163 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 | | 0.985154 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.084011 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4426 % Double Excitation Contribution (+/-): 0.9945 % / 1.5629 % ||T1||/||T2|| : 6.1727 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 | | 0.941056 | | 5 6 | 2 1 | 53 | | 0.273548 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.083351 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.090148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6732 % Double Excitation Contribution (+/-): 1.7236 % / 2.6032 % ||T1||/||T2|| : 4.7023 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 | | -0.213300 | | 5 6 | 2 1 | 53 | | 0.946644 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.064048 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.095085 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.099748 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.075222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041602 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985072694 2.6805191557 2 0.9186283861 24.9971499617 3 0.9460025288 25.7420382743 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.201208459833794 @@ 3 2 -198.381087343105946 @@ 3 3 -198.353713200473777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4845 % Double Excitation Contribution : 6.5155 % ||T1||/||T2|| : 3.7879 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 | | 0.962117 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.200581 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.051588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.193375 Printed all double excitations greater than 0.051051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7824 % Double Excitation Contribution : 12.2176 % ||T1||/||T2|| : 2.6805 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 | | 0.761224 | | 5 7 | 2 1 | 56 | | -0.540594 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.170065 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.231532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.187384 Printed all double excitations greater than 0.069908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2525 % Double Excitation Contribution : 4.7475 % ||T1||/||T2|| : 4.4792 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 | | 0.578938 | | 5 7 | 2 1 | 56 | | 0.782719 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.103586 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.049832 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.062245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195195 Printed all double excitations greater than 0.043578 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0603002889 1.6408543292 2 0.8988241505 24.4582492953 3 0.9204266746 25.0460838791 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.239415440358130 @@ 3 2 -198.400891578796177 @@ 3 3 -198.379289054675667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3482 % Double Excitation Contribution (+/-): 0.3189 % / 1.3329 % ||T1||/||T2|| : 7.7163 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 | | 0.985154 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.084011 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198341 Printed all double excitations greater than 0.025704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4426 % Double Excitation Contribution (+/-): 0.9945 % / 1.5629 % ||T1||/||T2|| : 6.1727 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 | | 0.941056 | | 5 7 | 2 1 | 56 | | 0.273548 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.083351 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.090148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197426 Printed all double excitations greater than 0.031984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6732 % Double Excitation Contribution (+/-): 1.7236 % / 2.6032 % ||T1||/||T2|| : 4.7023 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 | | -0.213300 | | 5 7 | 2 1 | 56 | | 0.946644 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.064048 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.095085 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.099748 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.075222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041602 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0328969922 28.1065569033 2 1.0342787725 28.1441570582 3 1.1199828269 30.4762830103 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.266818737084606 @@ 4 2 -198.265436956775233 @@ 4 3 -198.179732902394903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4740 % Double Excitation Contribution : 8.5260 % ||T1||/||T2|| : 3.2755 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 | | -0.674764 | | 3 2 | 1 1 | 10 | | 0.674715 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.066717 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.066712 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.157075 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.157063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.191284 Printed all double excitations greater than 0.058399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8775 % Double Excitation Contribution : 9.1225 % ||T1||/||T2|| : 3.1562 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 | | 0.670120 | | 3 2 | 1 1 | 10 | | 0.670141 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.072159 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.072163 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.159711 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.159716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.190659 Printed all double excitations greater than 0.060407 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5454 % Double Excitation Contribution : 6.4546 % ||T1||/||T2|| : 3.8069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.677252 | | 7 6 | 1 1 | 30 | | 0.676753 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.127235 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.127141 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.055860 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.055825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.193438 Printed all double excitations greater than 0.050812 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0118686081 27.5343454647 2 1.0328032295 28.1040054919 3 1.1017129287 29.9791337916 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.287847121166124 @@ 4 2 -198.266912499730097 @@ 4 3 -198.198002800566371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.5343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1657 % Double Excitation Contribution (+/-): 1.1454 % / 1.6890 % ||T1||/||T2|| : 5.8550 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 | | 0.689598 | | 3 2 | 1 1 | 10 | | 0.689592 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.064956 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.064957 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.071575 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.071574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197145 Printed all double excitations greater than 0.033671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1593 % Double Excitation Contribution (+/-): 1.5687 % / 2.2720 % ||T1||/||T2|| : 5.0037 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 | | -0.691747 | | 3 2 | 1 1 | 10 | | 0.691763 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.073554 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.073554 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.080566 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.080567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.196122 Printed all double excitations greater than 0.039196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3792 % Double Excitation Contribution (+/-): 1.5198 % / 2.1010 % ||T1||/||T2|| : 5.1593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.692265 | | 7 6 | 1 1 | 30 | | -0.692308 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.042697 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.042692 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.064757 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.070227 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.064762 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.070233 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.044425 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.044423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038057 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4839158611 13.1680204206 2 0.9714762668 26.4352139456 3 1.0056791229 27.3659210047 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.815799868194517 @@ 5 2 -198.328239462496867 @@ 5 3 -198.294036606373680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7261 % Double Excitation Contribution : 3.2739 % ||T1||/||T2|| : 5.4355 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 | | 0.935114 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.071497 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.055156 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.045053 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.042275 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.042275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.196699 Printed all double excitations greater than 0.036188 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7102 % Double Excitation Contribution : 7.2898 % ||T1||/||T2|| : 3.5662 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 | | 0.680322 | | 3 7 | 1 1 | 90 | | -0.680322 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.136675 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.136675 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.062110 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.062110 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.068877 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.068877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.053999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5276 % Double Excitation Contribution : 11.4724 % ||T1||/||T2|| : 2.7779 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 | | -0.442977 | | 3 7 | 1 1 | 90 | | -0.442977 | | 5 1 | 1 2 | 15 | | 0.623375 | | 5 1 | 2 3 | 30 | | 0.284895 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.111268 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.111268 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.206250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.188178 Printed all double excitations greater than 0.067742 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233366477 3.3561609070 2 0.9146205077 24.8880900413 3 0.9503523685 25.8604034337 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.176379081583690 @@ 5 2 -198.385095221555758 @@ 5 3 -198.349363360770326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5377 % Double Excitation Contribution (+/-): 0.1141 % / 0.3482 % ||T1||/||T2|| : 14.6737 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 | | 0.989098 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.015971 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.018522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9920 % Double Excitation Contribution (+/-): 0.8435 % / 1.1645 % ||T1||/||T2|| : 6.9858 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 | | -0.654966 | | 3 7 | 1 1 | 90 | | -0.654966 | | 5 1 | 1 2 | 15 | | -0.247666 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.058610 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.058610 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.050649 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.050649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3326 % Double Excitation Contribution (+/-): 1.0816 % / 1.5858 % ||T1||/||T2|| : 6.0407 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 | | 0.694568 | | 3 7 | 1 1 | 90 | | -0.694568 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.065519 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.065519 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.060240 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.060240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197315 Printed all double excitations greater than 0.032664 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665047864 4.5308257160 2 0.8585569591 23.3625232793 3 1.0002626072 27.2185301150 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.133210942840066 @@ 6 2 -198.441158770187968 @@ 6 3 -198.299453122069451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0188 % Double Excitation Contribution : 7.9812 % ||T1||/||T2|| : 3.3955 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 | | 0.954875 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.229578 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0170 % Double Excitation Contribution : 7.9830 % ||T1||/||T2|| : 3.3951 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 | | 0.954325 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.194747 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.088968 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191851 Printed all double excitations greater than 0.056508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1625 % Double Excitation Contribution : 8.8375 % ||T1||/||T2|| : 3.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.946856 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.078347 | | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.070247 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.202736 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.059898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190958 Printed all double excitations greater than 0.059456 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 53 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1381232647 3.7585252254 2 0.8390127372 22.8306979485 3 0.9850759302 26.8052796125 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.161592464506384 @@ 6 2 -198.460702992073777 @@ 6 3 -198.314639799062633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.3033 % / 1.5604 % ||T1||/||T2|| : 7.2565 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 | | 0.984471 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.094840 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0798 % Double Excitation Contribution (+/-): 1.1601 % / 1.7601 % ||T1||/||T2|| : 5.7658 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 | | 0.976894 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.092797 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.034657 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.085713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1256 % Double Excitation Contribution (+/-): 1.4947 % / 2.3797 % ||T1||/||T2|| : 4.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 23 | | 0.972041 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.051003 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.098223 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.103781 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039367 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1665047864 4.5308257160 2 0.8585569591 23.3625232793 3 1.0002626072 27.2185301150 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.133210942840037 @@ 7 2 -198.441158770187968 @@ 7 3 -198.299453122069451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0188 % Double Excitation Contribution : 7.9812 % ||T1||/||T2|| : 3.3955 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 | | 0.954875 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.229578 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0170 % Double Excitation Contribution : 7.9830 % ||T1||/||T2|| : 3.3951 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 | | 0.954325 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.194747 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.088968 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191851 Printed all double excitations greater than 0.056508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1625 % Double Excitation Contribution : 8.8375 % ||T1||/||T2|| : 3.2118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.946856 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.078347 | | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.070247 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.202736 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.059898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190958 Printed all double excitations greater than 0.059456 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1381232647 3.7585252254 2 0.8390127372 22.8306979485 3 0.9850759302 26.8052796125 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.161592464506384 @@ 7 2 -198.460702992073777 @@ 7 3 -198.314639799062604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1363 % Double Excitation Contribution (+/-): 0.3033 % / 1.5604 % ||T1||/||T2|| : 7.2565 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 | | 0.984471 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.094840 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0798 % Double Excitation Contribution (+/-): 1.1601 % / 1.7601 % ||T1||/||T2|| : 5.7658 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 | | 0.976894 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.092797 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.034657 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.085713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1256 % Double Excitation Contribution (+/-): 1.4947 % / 2.3797 % ||T1||/||T2|| : 4.9810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 26 | | 0.972041 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.051003 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.098223 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.103781 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196087 Printed all double excitations greater than 0.039367 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9703344711 26.4041441047 2 0.9714759521 26.4352053828 3 1.1822799875 32.1714749824 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.329381258178159 @@ 8 2 -198.328239777173877 @@ 8 3 -198.117435741799227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9437 % Double Excitation Contribution : 7.0563 % ||T1||/||T2|| : 3.6293 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 | | -0.681281 | | 3 6 | 1 1 | 30 | | 0.681030 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.135840 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.135893 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.060705 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.060728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.192815 Printed all double excitations greater than 0.053127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7101 % Double Excitation Contribution : 7.2899 % ||T1||/||T2|| : 3.5662 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 | | 0.680218 | | 3 6 | 1 1 | 30 | | 0.680426 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.136695 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.136656 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.062121 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.062101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.192572 Printed all double excitations greater than 0.054000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9414 % Double Excitation Contribution : 8.0586 % ||T1||/||T2|| : 3.3777 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 | | -0.675301 | | 7 2 | 1 1 | 10 | | 0.675070 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.063818 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.063839 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.148225 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.148277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.191772 Printed all double excitations greater than 0.056775 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9503482293 25.8602908004 2 0.9707708948 26.4160197974 3 1.1644247163 31.6856083398 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.349367499968224 @@ 8 2 -198.328944834485270 @@ 8 3 -198.135291012918543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3324 % Double Excitation Contribution (+/-): 1.0816 % / 1.5859 % ||T1||/||T2|| : 6.0405 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 | | 0.694576 | | 3 6 | 1 1 | 30 | | 0.694561 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.065519 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.065521 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.060239 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.060241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197314 Printed all double excitations greater than 0.032665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8940 % Double Excitation Contribution (+/-): 1.2601 % / 1.8459 % ||T1||/||T2|| : 5.5853 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 | | -0.695464 | | 3 6 | 1 1 | 30 | | 0.695513 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.069394 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.069389 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.063929 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.063925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196870 Printed all double excitations greater than 0.035248 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1643 % Double Excitation Contribution (+/-): 1.5857 % / 2.2500 % ||T1||/||T2|| : 5.0071 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 | | 0.692689 | | 7 2 | 1 1 | 10 | | 0.692696 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.070733 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.077611 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.070735 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.077613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196127 Printed all double excitations greater than 0.039170 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 : -199.2997157292556381 Iter. 1: Coupled cluster CCSD energy : -199.2707146088580714 Iter. 2: Coupled cluster CCSD energy : -199.2816791537001677 Iter. 3: Coupled cluster CCSD energy : -199.2892628923696634 Iter. 4: Coupled cluster CCSD energy : -199.2900099070916440 Iter. 5: Coupled cluster CCSD energy : -199.2901793375438331 Iter. 6: Coupled cluster CCSD energy : -199.2901873364373273 Iter. 7: Coupled cluster CCSD energy : -199.2901783064617689 Iter. 8: Coupled cluster CCSD energy : -199.2901611851933410 Iter. 9: Coupled cluster CCSD energy : -199.2901591688094527 Iter. 10: Coupled cluster CCSD energy : -199.2901584956555325 Iter. 11: Coupled cluster CCSD energy : -199.2901581068541930 Iter. 12: Coupled cluster CCSD energy : -199.2901581320010109 Iter. 13: Coupled cluster CCSD energy : -199.2901581548686636 Iter. 14: Coupled cluster CCSD energy : -199.2901581196357768 Iter. 15: Coupled cluster CCSD energy : -199.2901581421463106 Iter. 16: Coupled cluster CCSD energy : -199.2901581458810085 CCSD energy converged to within 0.10D-07 is -199.290158145881 Final 2-norm of the CC vector function: 4.66301350D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2997157293 Total CCSD energy: -199.2901581459 +--------------------------------------------+ ! 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 0.3206129222 8.7243214088 2 0.6942170350 18.8906064649 3 0.8593290984 23.3835342588 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.969545223675823 @@ 1 2 -198.595941110866590 @@ 1 3 -198.430829047501845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1447 % Double Excitation Contribution : 99.8553 % ||T1||/||T2|| : 0.0381 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 | | -0.013357 | | 3 3 | 1 1 | 47 | | -0.013357 | | 5 5 | 1 2 | 68 | | -0.021448 | | 6 6 | 1 1 | 82 | | 0.015940 | | 7 7 | 1 1 | 89 | | 0.015940 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.558125 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.558125 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.412206 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.412206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.007608 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5700 % Double Excitation Contribution : 79.4300 % ||T1||/||T2|| : 0.5089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.150662 | | 1 1 | 3 3 | 29 | | -0.104199 | | 5 5 | 1 2 | 68 | | -0.406188 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.818840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.090708 Printed all double excitations greater than 0.178247 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.3771 % Double Excitation Contribution : 93.6229 % ||T1||/||T2|| : 0.2610 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 | | 0.083508 | | 1 1 | 2 3 | 28 | | -0.075922 | | 2 2 | 1 1 | 40 | | -0.060807 | | 3 3 | 1 1 | 47 | | -0.060807 | | 5 5 | 1 2 | 68 | | 0.203190 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.346335 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.346335 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.326227 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.468022 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.468022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9197 Printed all single excitations greater than 0.050506 Printed all double excitations greater than 0.193518 -------------------------- 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 0.8262550010 22.4835422880 2 0.9746394854 26.5212895022 3 1.0218521187 27.8060106065 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.463903144865327 @@ 1 2 -198.315518660526038 @@ 1 3 -198.268306027226629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4961 % Double Excitation Contribution (+/-): 0.1745 % / 2.3294 % ||T1||/||T2|| : 6.2400 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 | | 0.966704 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.103376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5182 % Double Excitation Contribution (+/-): 0.3516 % / 1.1302 % ||T1||/||T2|| : 8.1539 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 | | 0.257328 | | 2 2 | 1 1 | 40 | | 0.580687 | | 3 3 | 1 1 | 47 | | 0.580687 | | 6 6 | 1 1 | 82 | | 0.329184 | | 7 7 | 1 1 | 89 | | 0.329184 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.026491 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.034408 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.026491 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.034408 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.045231 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.045231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1804 % Double Excitation Contribution (+/-): 0.2542 % / 1.5655 % ||T1||/||T2|| : 7.3455 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 | | -0.952915 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.078612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026979 ******************************************************************************* -------------------------- 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 0.0894320683 2.4335703725 2 0.6985981469 19.0098225824 3 0.9516925407 25.8968713753 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.200726077532494 @@ 2 2 -198.591559999027254 @@ 2 3 -198.338465605162213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5749 % Double Excitation Contribution : 11.4251 % ||T1||/||T2|| : 2.7844 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 | | 0.936232 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.302197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.188229 Printed all double excitations greater than 0.067602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5527 % Double Excitation Contribution : 89.4473 % ||T1||/||T2|| : 0.3435 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 | | -0.107237 | | 5 6 | 1 1 | 52 | | 0.290406 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.906808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.064970 Printed all double excitations greater than 0.189153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7694 % Double Excitation Contribution : 5.2306 % ||T1||/||T2|| : 4.2566 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 | | 0.737680 | | 5 6 | 2 1 | 53 | | 0.632418 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.050201 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.091976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045741 ******************************************************************************* -------------------------- 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 0.0558300969 1.5192142159 2 0.6312767890 17.1779152470 3 0.9047117072 24.6184578652 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.234328049030921 @@ 2 2 -198.658881356928021 @@ 2 3 -198.385446438631988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6452 % Double Excitation Contribution (+/-): 0.1597 % / 2.1951 % ||T1||/||T2|| : 6.4395 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 | | 0.981061 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.124075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3859 % Double Excitation Contribution (+/-): 2.4271 % / 75.1870 % ||T1||/||T2|| : 0.5371 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 | | -0.197505 | | 1 2 | 3 1 | 24 | | -0.103951 | | 5 6 | 1 1 | 52 | | 0.396911 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.834953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.094627 Printed all double excitations greater than 0.176198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0909 % Double Excitation Contribution (+/-): 0.2774 % / 1.6318 % ||T1||/||T2|| : 7.1680 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 | | 0.756624 | | 5 6 | 2 1 | 53 | | 0.629967 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.027959 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.057580 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.040950 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.046338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027634 ******************************************************************************* -------------------------- 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 0.0894320683 2.4335703725 2 0.6985981469 19.0098225824 3 0.9516925407 25.8968713753 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.200726077532494 @@ 3 2 -198.591559999027254 @@ 3 3 -198.338465605162213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5749 % Double Excitation Contribution : 11.4251 % ||T1||/||T2|| : 2.7844 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 | | 0.936232 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.302197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.188229 Printed all double excitations greater than 0.067602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5527 % Double Excitation Contribution : 89.4473 % ||T1||/||T2|| : 0.3435 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 | | -0.107237 | | 5 7 | 1 1 | 55 | | 0.290406 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.906808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.064970 Printed all double excitations greater than 0.189153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7694 % Double Excitation Contribution : 5.2306 % ||T1||/||T2|| : 4.2566 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 | | 0.737680 | | 5 7 | 2 1 | 56 | | 0.632418 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.091976 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.050201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194699 Printed all double excitations greater than 0.045741 ******************************************************************************* -------------------------- 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 0.0558300969 1.5192142159 2 0.6312767890 17.1779152470 3 0.9047117072 24.6184578652 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.234328049030921 @@ 3 2 -198.658881356928021 @@ 3 3 -198.385446438631988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6452 % Double Excitation Contribution (+/-): 0.1597 % / 2.1951 % ||T1||/||T2|| : 6.4395 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 | | 0.981061 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.124075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197631 Printed all double excitations greater than 0.030690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.3859 % Double Excitation Contribution (+/-): 2.4271 % / 75.1870 % ||T1||/||T2|| : 0.5371 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 | | -0.197505 | | 1 3 | 3 1 | 27 | | -0.103951 | | 5 7 | 1 1 | 55 | | 0.396911 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.834953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.094627 Printed all double excitations greater than 0.176198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0909 % Double Excitation Contribution (+/-): 0.2774 % / 1.6318 % ||T1||/||T2|| : 7.1680 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 | | 0.756624 | | 5 7 | 2 1 | 56 | | 0.629967 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.027959 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.057580 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.040950 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.046338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027634 ******************************************************************************* -------------------------- 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 0.3173264701 8.6348924980 2 0.8086920851 22.0056310352 3 1.0586123595 28.8063076439 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.972831675776916 @@ 4 2 -198.481466060781202 @@ 4 3 -198.231545786375136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0481 % Double Excitation Contribution : 99.9519 % ||T1||/||T2|| : 0.0219 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 | | -0.009334 | | 3 2 | 1 1 | 10 | | -0.009334 | | 6 7 | 1 1 | 37 | | 0.011197 | | 7 6 | 1 1 | 30 | | 0.011197 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.805747 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.575909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.004385 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3950 % Double Excitation Contribution : 99.6050 % ||T1||/||T2|| : 0.0630 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 | | -0.036749 | | 3 2 | 1 1 | 10 | | -0.036749 | | 6 7 | 1 1 | 37 | | -0.023684 | | 7 6 | 1 1 | 30 | | -0.023684 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.552973 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.783909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.012570 Printed all double excitations greater than 0.199605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9743 % Double Excitation Contribution : 6.0257 % ||T1||/||T2|| : 3.9491 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 | | -0.649489 | | 3 2 | 1 1 | 10 | | 0.649494 | | 6 7 | 1 1 | 37 | | -0.217231 | | 7 6 | 1 1 | 30 | | 0.217233 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.060882 | | 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.060882 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.120366 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.120368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.193881 Printed all double excitations greater than 0.049095 ******************************************************************************* -------------------------- 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 0.3122665417 8.4972048408 2 0.7262886785 19.7633202770 3 1.0251438157 27.8955822392 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.977891604229967 @@ 4 2 -198.563869467419011 @@ 4 3 -198.265014330192884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1847 % Double Excitation Contribution (+/-): 0.0673 % / 99.7480 % ||T1||/||T2|| : 0.0430 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 | | 0.016921 | | 3 2 | 1 1 | 10 | | -0.016921 | | 6 7 | 1 1 | 37 | | -0.022874 | | 7 6 | 1 1 | 30 | | 0.022874 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.825297 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.545110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.008596 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0516 % Double Excitation Contribution (+/-): 0.0945 % / 98.8540 % ||T1||/||T2|| : 0.1031 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 | | 0.060286 | | 3 2 | 1 1 | 10 | | -0.060286 | | 6 7 | 1 1 | 37 | | 0.037276 | | 7 6 | 1 1 | 30 | | -0.037276 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.520213 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.802226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.020509 Printed all double excitations greater than 0.198946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2661 % Double Excitation Contribution (+/-): 0.2795 % / 1.4544 % ||T1||/||T2|| : 7.5282 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 | | 0.638508 | | 3 2 | 1 1 | 10 | | 0.638508 | | 6 7 | 1 1 | 37 | | 0.286874 | | 7 6 | 1 1 | 30 | | 0.286874 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.027905 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.036273 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.027905 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.036273 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.055734 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.055734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198259 Printed all double excitations greater than 0.026336 ******************************************************************************* -------------------------- 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 0.4823207433 13.1246150574 2 0.7944086304 21.6169584624 3 0.8276563895 22.5216760097 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.807837402617963 @@ 5 2 -198.495749515450370 @@ 5 3 -198.462501756337872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6195 % Double Excitation Contribution : 6.3805 % ||T1||/||T2|| : 3.8305 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 | | 0.916523 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 3 1 3 | 1 29 | 2689 | 0.052293 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.109924 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.078906 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.098426 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.098426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.193514 Printed all double excitations greater than 0.050519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4731 % Double Excitation Contribution : 99.5269 % ||T1||/||T2|| : 0.0689 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 | | -0.042515 | | 3 7 | 1 1 | 90 | | 0.042515 | | 6 2 | 1 1 | 43 | | -0.022230 | | 7 3 | 1 1 | 50 | | 0.022230 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.677547 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.677547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.013756 Printed all double excitations greater than 0.199526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0211 % Double Excitation Contribution : 90.9789 % ||T1||/||T2|| : 0.3149 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 | | 0.282383 | | 5 1 | 1 3 | 29 | | 0.087595 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.632745 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.632745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.060070 Printed all double excitations greater than 0.190766 ******************************************************************************* -------------------------- 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 0.1056260650 2.8742314368 2 0.3300711189 8.9816920336 3 0.3313531455 9.0165777519 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.184532080899004 @@ 5 2 -198.960087026960082 @@ 5 3 -198.958805000362815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5129 % Double Excitation Contribution (+/-): 0.1034 % / 0.3837 % ||T1||/||T2|| : 14.2932 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 | | 0.988797 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003475 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008958 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008953 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011574 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006213 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003429 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004943 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008235 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008235 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003339 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003521 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011082 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008901 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003895 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005255 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005255 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007229 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004568 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003320 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003320 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010845 | | 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002892 | | 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002892 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011524 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004179 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003048 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003048 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003140 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004498 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003525 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003335 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.002862 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004084 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004270 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005326 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003080 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003616 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003126 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004104 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007278 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004104 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007278 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.002862 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004084 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003631 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004270 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005326 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003080 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003616 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003126 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004724 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010977 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003531 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006004 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004497 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006049 | | 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002829 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003266 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003417 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006004 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004497 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006049 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003266 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003417 | | 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002829 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005024 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003380 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003351 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002871 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003161 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003152 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005550 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007500 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003679 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003101 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004071 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005336 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003249 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004080 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.002831 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004912 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007468 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005550 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007500 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004071 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005336 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003249 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004080 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003679 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003101 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.002831 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004912 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007468 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003241 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003241 | | 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002891 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007315 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003183 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003179 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003179 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004403 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003942 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008193 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003268 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004056 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003365 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003659 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004729 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003382 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003953 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003466 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003241 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003241 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003179 | | 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002891 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007315 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003183 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003179 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004403 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003942 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008193 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003268 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004056 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003365 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003659 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004729 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003382 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003953 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199512 Printed all double excitations greater than 0.002792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2145 % Double Excitation Contribution (+/-): 0.0652 % / 99.7202 % ||T1||/||T2|| : 0.0464 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 | | -0.025645 | | 3 7 | 1 1 | 90 | | 0.025645 | | 6 2 | 1 1 | 43 | | 0.017251 | | 7 3 | 1 1 | 50 | | -0.017251 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700064 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.009264 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3204 % Double Excitation Contribution (+/-): 0.0648 % / 99.6148 % ||T1||/||T2|| : 0.0567 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 | | 0.025809 | | 3 7 | 1 1 | 90 | | 0.025809 | | 5 1 | 1 2 | 15 | | 0.014200 | | 5 1 | 1 3 | 29 | | 0.028769 | | 6 2 | 1 1 | 43 | | -0.017202 | | 7 3 | 1 1 | 50 | | -0.017202 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699644 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.011321 Printed all double excitations greater than 0.199679 ******************************************************************************* -------------------------- 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 0.1436785832 3.9096931306 2 0.6432556409 17.5038763897 3 0.8904215013 24.2296015799 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.146479562665576 @@ 6 2 -198.646902504981284 @@ 6 3 -198.399736644610897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6665 % Double Excitation Contribution : 17.3335 % ||T1||/||T2|| : 2.1838 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 | | 0.904735 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.385702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.181842 Printed all double excitations greater than 0.083267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9124 % Double Excitation Contribution : 83.0876 % ||T1||/||T2|| : 0.4512 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 | | -0.112364 | | 5 2 | 1 1 | 22 | | 0.384254 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.872799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.082249 Printed all double excitations greater than 0.182305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7119 % Double Excitation Contribution : 6.2881 % ||T1||/||T2|| : 3.8605 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 | | 0.952145 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.148669 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051739 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.055444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193610 Printed all double excitations greater than 0.050152 ******************************************************************************* -------------------------- 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 0.1271256087 3.4592637809 2 0.5646060138 15.3637111684 3 0.8624155961 23.4675221332 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.163032537192862 @@ 6 2 -198.725552132092901 @@ 6 3 -198.427742549815690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5147 % Double Excitation Contribution (+/-): 0.1302 % / 3.3552 % ||T1||/||T2|| : 5.2623 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 | | 0.975858 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.164864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7092 % Double Excitation Contribution (+/-): 1.7176 % / 64.5732 % ||T1||/||T2|| : 0.7131 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 | | -0.202036 | | 5 2 | 1 1 | 22 | | 0.520993 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.770911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.116119 Printed all double excitations greater than 0.162838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0557 % Double Excitation Contribution (+/-): 0.4223 % / 1.5220 % ||T1||/||T2|| : 7.1016 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 | | 0.952610 | | 5 2 | 2 1 | 23 | | 0.249622 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.070716 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046138 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.038011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027888 ******************************************************************************* -------------------------- 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 0.1436785832 3.9096931306 2 0.6432556409 17.5038763897 3 0.8904215013 24.2296015799 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.146479562665576 @@ 7 2 -198.646902504981313 @@ 7 3 -198.399736644610897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6665 % Double Excitation Contribution : 17.3335 % ||T1||/||T2|| : 2.1838 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 | | 0.904735 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.385702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.181842 Printed all double excitations greater than 0.083267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9124 % Double Excitation Contribution : 83.0876 % ||T1||/||T2|| : 0.4512 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 | | -0.112364 | | 5 3 | 1 1 | 25 | | 0.384254 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.872799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.082249 Printed all double excitations greater than 0.182305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7119 % Double Excitation Contribution : 6.2881 % ||T1||/||T2|| : 3.8605 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 | | 0.952145 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.148669 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051739 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.055444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.193610 Printed all double excitations greater than 0.050152 ******************************************************************************* -------------------------- 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 0.1271256087 3.4592637809 2 0.5646060138 15.3637111684 3 0.8624155961 23.4675221332 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.163032537192862 @@ 7 2 -198.725552132092901 @@ 7 3 -198.427742549815690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5147 % Double Excitation Contribution (+/-): 0.1302 % / 3.3552 % ||T1||/||T2|| : 5.2623 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 | | 0.975858 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.164864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.7092 % Double Excitation Contribution (+/-): 1.7176 % / 64.5732 % ||T1||/||T2|| : 0.7131 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 | | -0.202036 | | 5 3 | 1 1 | 25 | | 0.520993 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.770911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.116119 Printed all double excitations greater than 0.162838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0557 % Double Excitation Contribution (+/-): 0.4223 % / 1.5220 % ||T1||/||T2|| : 7.1016 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 | | 0.952610 | | 5 3 | 2 1 | 26 | | 0.249622 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.070716 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046138 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.038011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027888 ******************************************************************************* -------------------------- 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 0.3282570930 8.9323298771 2 0.7944086304 21.6169584625 3 0.9977429440 27.1499665914 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.961901052887470 @@ 8 2 -198.495749515446505 @@ 8 3 -198.292415201902116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0540 % Double Excitation Contribution : 99.9460 % ||T1||/||T2|| : 0.0232 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 | | 0.012877 | | 3 6 | 1 1 | 30 | | -0.012877 | | 6 3 | 1 1 | 17 | | -0.008711 | | 7 2 | 1 1 | 10 | | 0.008711 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700834 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.004648 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4731 % Double Excitation Contribution : 99.5269 % ||T1||/||T2|| : 0.0689 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 | | -0.042515 | | 3 6 | 1 1 | 30 | | -0.042515 | | 6 3 | 1 1 | 17 | | -0.022230 | | 7 2 | 1 1 | 10 | | -0.022230 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.677547 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.677547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.013756 Printed all double excitations greater than 0.199526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6846 % Double Excitation Contribution : 5.3154 % ||T1||/||T2|| : 4.2206 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 | | -0.678740 | | 3 6 | 1 1 | 30 | | 0.678741 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.109502 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.109502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194612 Printed all double excitations greater than 0.046110 ******************************************************************************* -------------------------- 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 0.3300712026 8.9816943096 2 0.7086235631 19.2826280344 3 0.9712986801 26.4303815661 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.960086943316952 @@ 8 2 -198.581534582829391 @@ 8 3 -198.318859465808288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2145 % Double Excitation Contribution (+/-): 0.0652 % / 99.7203 % ||T1||/||T2|| : 0.0464 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 | | -0.025646 | | 3 6 | 1 1 | 30 | | -0.025646 | | 6 3 | 1 1 | 17 | | 0.017250 | | 7 2 | 1 1 | 10 | | 0.017250 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700064 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.009264 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1124 % Double Excitation Contribution (+/-): 0.0973 % / 98.7903 % ||T1||/||T2|| : 0.1061 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 | | 0.062952 | | 3 6 | 1 1 | 30 | | -0.062952 | | 6 3 | 1 1 | 17 | | 0.036967 | | 7 2 | 1 1 | 10 | | -0.036967 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.675119 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.675119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.021094 Printed all double excitations greater than 0.198884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3578 % Double Excitation Contribution (+/-): 0.3618 % / 1.2804 % ||T1||/||T2|| : 7.7391 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 | | 0.682612 | | 3 6 | 1 1 | 30 | | 0.682612 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.053701 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.053701 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032976 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025630 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 : -199.2901581458810085 Iter. 1: Coupled cluster CC3 energy : -199.3156499628071856 Iter. 2: Coupled cluster CC3 energy : -199.3130729310121012 Iter. 3: Coupled cluster CC3 energy : -199.3161124484498998 Iter. 4: Coupled cluster CC3 energy : -199.3164286812929049 Iter. 5: Coupled cluster CC3 energy : -199.3163620831244600 Iter. 6: Coupled cluster CC3 energy : -199.3164055706702129 Iter. 7: Coupled cluster CC3 energy : -199.3163898403466590 Iter. 8: Coupled cluster CC3 energy : -199.3163891463750304 Iter. 9: Coupled cluster CC3 energy : -199.3163904937577513 Iter. 10: Coupled cluster CC3 energy : -199.3163895436961752 Iter. 11: Coupled cluster CC3 energy : -199.3163902321631440 Iter. 12: Coupled cluster CC3 energy : -199.3163902911592231 Iter. 13: Coupled cluster CC3 energy : -199.3163903832947028 Iter. 14: Coupled cluster CC3 energy : -199.3163902001253120 Iter. 15: Coupled cluster CC3 energy : -199.3163902548711803 Iter. 16: Coupled cluster CC3 energy : -199.3163902932415112 Iter. 17: Coupled cluster CC3 energy : -199.3163903069503817 Iter. 18: Coupled cluster CC3 energy : -199.3163903069222158 CC3 energy converged to within 0.10D-07 is -199.316390306922 Final 2-norm of the CC vector function: 2.68315835D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2901581459 Total CC3 energy: -199.3163903069 +--------------------------------------------+ ! 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= 0.859329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1741822235 4.7397394068 2 0.5558701063 15.1259950339 3 0.6698583243 18.2277722279 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.142208083398543 @@ 1 2 -198.760520200602258 @@ 1 3 -198.646531982655546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0892 % Double Excitation Contribution : 99.9108 % ||T1||/||T2|| : 0.0299 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 | | -0.009640 | | 3 3 | 1 1 | 47 | | -0.009640 | | 5 5 | 1 2 | 68 | | -0.017132 | | 6 6 | 1 1 | 82 | | 0.012240 | | 7 7 | 1 1 | 89 | | 0.012240 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.568665 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.568665 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.397221 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.397221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.005973 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0632 % Double Excitation Contribution : 90.9368 % ||T1||/||T2|| : 0.3157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.103564 | | 1 1 | 3 3 | 29 | | -0.076171 | | 5 5 | 1 2 | 68 | | -0.263997 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.217617 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.217617 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.710561 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.345279 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.345279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.060210 Printed all double excitations greater than 0.190722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9641 % Double Excitation Contribution : 97.0359 % ||T1||/||T2|| : 0.1748 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 | | 0.041808 | | 1 1 | 2 3 | 28 | | -0.102340 | | 1 1 | 3 3 | 29 | | -0.067012 | | 5 5 | 1 2 | 68 | | -0.103775 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.291941 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.291941 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.631566 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.391197 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.391197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.034433 Printed all double excitations greater than 0.197014 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= 0.669858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179575 4.886478 2 0.564257 15.354214 3 0.678839 18.472153 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= 0.678839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179330 4.879827 2 0.563892 15.344283 3 0.678433 18.461097 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= 0.678433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179341 4.880124 2 0.563907 15.344685 3 0.678450 18.461555 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.637940628683424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0906 % Double Excitation Contribution : 99.9094 % ||T1||/||T2|| : 0.0301 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 | | -0.009824 | | 3 3 | 1 1 | 47 | | -0.009824 | | 5 5 | 1 2 | 68 | | -0.017123 | | 6 6 | 1 1 | 82 | | 0.012401 | | 7 7 | 1 1 | 89 | | 0.012401 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.567504 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.567504 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.398740 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.398740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.006022 Printed all double excitations greater than 0.199909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.5753 % Double Excitation Contribution : 90.4247 % ||T1||/||T2|| : 0.3254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 28 | | -0.107726 | | 1 1 | 3 3 | 29 | | -0.078656 | | 5 5 | 1 2 | 68 | | -0.270922 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.206958 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.206960 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.728413 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.328629 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.328628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.061888 Printed all double excitations greater than 0.190184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6572 % Double Excitation Contribution : 97.3428 % ||T1||/||T2|| : 0.1652 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 | | 0.041370 | | 1 1 | 2 3 | 28 | | -0.099362 | | 1 1 | 3 3 | 29 | | -0.064417 | | 5 5 | 1 2 | 68 | | -0.093075 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.301041 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.301056 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.607083 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.403634 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.403626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.032602 Printed all double excitations greater than 0.197325 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= 0.563907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176656 4.807049 2 0.182396 4.963245 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= 0.182396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186178 5.066152 2 0.191583 5.213226 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= 0.191583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185965 5.060364 2 0.191378 5.207649 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= 0.191378 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185970 5.060491 2 0.191382 5.207772 Converged root to diff. -0.000005 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.125008190856846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0608 % Double Excitation Contribution : 99.9392 % ||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 2 | 1 1 | 40 | | -0.009755 | | 3 3 | 1 1 | 47 | | 0.009756 | | 6 6 | 1 1 | 82 | | 0.012575 | | 7 7 | 1 1 | 89 | | -0.012575 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.578783 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.578783 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.382653 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.382653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.004930 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0943 % Double Excitation Contribution : 99.9057 % ||T1||/||T2|| : 0.0307 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 | | -0.010223 | | 3 3 | 1 1 | 47 | | -0.010223 | | 5 5 | 1 2 | 68 | | -0.017192 | | 6 6 | 1 1 | 82 | | 0.012763 | | 7 7 | 1 1 | 89 | | 0.012763 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.565230 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.565231 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.401673 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.401673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.006142 Printed all double excitations greater than 0.199906 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186094 5.063885 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186092 5.063808 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.130298796272854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0608 % Double Excitation Contribution : 99.9392 % ||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 2 | 1 1 | 40 | | -0.009761 | | 3 3 | 1 1 | 47 | | 0.009761 | | 6 6 | 1 1 | 82 | | 0.012583 | | 7 7 | 1 1 | 89 | | -0.012583 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.578776 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.578776 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.382662 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.382662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.004933 Printed all double excitations greater than 0.199939 -------------------------- 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= 1.021852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8221472135 22.3717637038 2 0.9705365009 26.4096416155 3 0.9988020088 27.1787852111 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.494243093420096 @@ 1 2 -198.345853806033404 @@ 1 3 -198.317588298125315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3849 % Double Excitation Contribution (+/-): 0.2198 % / 3.3952 % ||T1||/||T2|| : 5.1635 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 | | 0.962334 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.132290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1962 % Double Excitation Contribution (+/-): 0.4829 % / 2.3208 % ||T1||/||T2|| : 5.8878 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 | | 0.257197 | | 2 2 | 1 1 | 40 | | 0.580088 | | 3 3 | 1 1 | 47 | | 0.580088 | | 6 6 | 1 1 | 82 | | 0.321818 | | 7 7 | 1 1 | 89 | | 0.321818 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.064327 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.064327 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057425 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197176 Printed all double excitations greater than 0.033489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5089 % Double Excitation Contribution (+/-): 29.4465 % / 59.0447 % ||T1||/||T2|| : 0.3606 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 | | -0.326273 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.377117 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.333099 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.377117 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.333099 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.380646 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.380646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.067849 Printed all double excitations greater than 0.188139 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.998802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822250 22.374565 2 0.970575 26.410683 3 0.999550 27.199126 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.999550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822249 22.374541 2 0.970576 26.410710 3 0.999527 27.198523 Converged root to diff. 0.000022 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.316862940149093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3918 % Double Excitation Contribution (+/-): 0.2194 % / 3.3888 % ||T1||/||T2|| : 5.1686 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 | | 0.962345 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.132170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2093 % Double Excitation Contribution (+/-): 0.4817 % / 2.3090 % ||T1||/||T2|| : 5.9020 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 | | 0.256718 | | 2 2 | 1 1 | 40 | | 0.580216 | | 3 3 | 1 1 | 47 | | 0.580216 | | 6 6 | 1 1 | 82 | | 0.321870 | | 7 7 | 1 1 | 89 | | 0.321870 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.064125 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.064125 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057294 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197190 Printed all double excitations greater than 0.033411 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.1236 % Double Excitation Contribution (+/-): 29.1674 % / 58.7090 % ||T1||/||T2|| : 0.3714 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 | | -0.335530 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.375292 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.331809 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.375292 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.331809 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.379928 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.379928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.069638 Printed all double excitations greater than 0.187485 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.970576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.822384 22.378204 2 0.970622 26.411959 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.345768646993065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4017 % Double Excitation Contribution (+/-): 0.2190 % / 3.3793 % ||T1||/||T2|| : 5.1760 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 | | 0.962369 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.131952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2282 % Double Excitation Contribution (+/-): 0.4793 % / 2.2925 % ||T1||/||T2|| : 5.9226 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 | | 0.256307 | | 2 2 | 1 1 | 40 | | 0.580311 | | 3 3 | 1 1 | 47 | | 0.580311 | | 6 6 | 1 1 | 82 | | 0.321987 | | 7 7 | 1 1 | 89 | | 0.321987 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.063793 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.063793 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.057174 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.057174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.197209 Printed all double excitations greater than 0.033297 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.822384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.823029 22.395764 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.823029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.823029 22.395746 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.493361747256841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4471 % Double Excitation Contribution (+/-): 0.2164 % / 3.3365 % ||T1||/||T2|| : 5.2102 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 | | 0.962455 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.131035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037698 ******************************************************************************* -------------------------- 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= 0.951693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0796936737 2.1685751748 2 0.5553277734 15.1112374049 3 0.9464713123 25.7547945240 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.236696633199642 @@ 2 2 -198.761062533505452 @@ 2 3 -198.369918994574874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9984 % Double Excitation Contribution : 18.0016 % ||T1||/||T2|| : 2.1343 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 | | 0.900797 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.393174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181106 Printed all double excitations greater than 0.084856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0720 % Double Excitation Contribution : 85.9280 % ||T1||/||T2|| : 0.4047 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 | | -0.084647 | | 5 6 | 1 1 | 52 | | 0.357904 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.892966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.075025 Printed all double excitations greater than 0.185395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3064 % Double Excitation Contribution : 11.6936 % ||T1||/||T2|| : 2.7480 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 | | 0.775788 | | 5 6 | 2 1 | 53 | | 0.526809 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.135528 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.096137 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.107185 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.164142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.187943 Printed all double excitations greater than 0.068392 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= 0.946471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079722 2.169349 2 0.555523 15.116549 3 0.946481 25.755066 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.369909028826356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0085 % Double Excitation Contribution : 17.9915 % ||T1||/||T2|| : 2.1350 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 | | 0.900852 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.393051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181117 Printed all double excitations greater than 0.084833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0685 % Double Excitation Contribution : 85.9315 % ||T1||/||T2|| : 0.4046 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 | | -0.084680 | | 5 6 | 1 1 | 52 | | 0.357843 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.892970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.075016 Printed all double excitations greater than 0.185398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3270 % Double Excitation Contribution : 11.6730 % ||T1||/||T2|| : 2.7508 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 | | 0.775867 | | 5 6 | 2 1 | 53 | | 0.526890 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.135277 | | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.096028 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.107015 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.164009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.187965 Printed all double excitations greater than 0.068331 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= 0.555523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081651 2.221831 2 0.568520 15.470220 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= 0.568520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081590 2.220187 2 0.568135 15.459740 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= 0.568135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081592 2.220234 2 0.568147 15.460059 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.748243566273231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6473 % Double Excitation Contribution : 17.3527 % ||T1||/||T2|| : 2.1824 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 | | 0.904383 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.385171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.181821 Printed all double excitations greater than 0.083313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8467 % Double Excitation Contribution : 86.1533 % ||T1||/||T2|| : 0.4009 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 | | -0.086707 | | 5 6 | 1 1 | 52 | | 0.353805 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.892992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.074422 Printed all double excitations greater than 0.185638 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083642 2.276014 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083634 2.275807 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.232755927022680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2699 % Double Excitation Contribution : 16.7301 % ||T1||/||T2|| : 2.2310 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 | | 0.907811 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.377334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.182505 Printed all double excitations greater than 0.081805 ******************************************************************************* -------------------------- 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= 0.904712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0527804342 1.4362286737 2 0.4824335015 13.1276833642 3 0.8968173667 24.4036419315 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.263609872724260 @@ 2 2 -198.833956805454847 @@ 2 3 -198.419572940220604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2884 % Double Excitation Contribution (+/-): 0.1596 % / 3.5520 % ||T1||/||T2|| : 5.0934 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 | | 0.974273 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.167014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4058 % Double Excitation Contribution (+/-): 2.2871 % / 70.3071 % ||T1||/||T2|| : 0.6144 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 | | -0.149831 | | 5 6 | 1 1 | 52 | | 0.485421 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.813429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104701 Printed all double excitations greater than 0.170404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0816 % Double Excitation Contribution (+/-): 0.3469 % / 3.5716 % ||T1||/||T2|| : 4.9518 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 | | 0.756902 | | 5 6 | 2 1 | 53 | | 0.613508 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.048209 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.110480 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.067203 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.061938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039590 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= 0.896817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052804 1.436872 2 0.482742 13.136065 3 0.896835 24.404133 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.419554889779079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2917 % Double Excitation Contribution (+/-): 0.1596 % / 3.5487 % ||T1||/||T2|| : 5.0957 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 | | 0.974291 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.166918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4032 % Double Excitation Contribution (+/-): 2.2878 % / 70.3090 % ||T1||/||T2|| : 0.6144 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 | | -0.149935 | | 5 6 | 1 1 | 52 | | 0.485346 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.813411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104696 Printed all double excitations greater than 0.170408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0840 % Double Excitation Contribution (+/-): 0.3466 % / 3.5694 % ||T1||/||T2|| : 4.9534 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 | | 0.756936 | | 5 6 | 2 1 | 53 | | 0.613488 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.048187 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.110445 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.067186 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.061911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039578 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= 0.482742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054267 1.476670 2 0.496945 13.522570 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= 0.496945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054222 1.475445 2 0.496513 13.510801 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= 0.496513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054222 1.475464 2 0.496525 13.511145 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.819864848478773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4401 % Double Excitation Contribution (+/-): 0.1592 % / 3.4007 % ||T1||/||T2|| : 5.2049 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 | | 0.975071 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.162814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196408 Printed all double excitations greater than 0.037735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2256 % Double Excitation Contribution (+/-): 2.3112 % / 70.4632 % ||T1||/||T2|| : 0.6116 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 | | -0.154589 | | 5 6 | 1 1 | 52 | | 0.481128 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.813078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.104356 Printed all double excitations greater than 0.170616 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055582 1.512469 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055582 1.512457 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 -199.260808541701863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5628 % Double Excitation Contribution (+/-): 0.1589 % / 3.2784 % ||T1||/||T2|| : 5.3003 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 | | 0.975716 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.159343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037080 ******************************************************************************* -------------------------- 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= 0.951693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0796936737 2.1685751748 2 0.5553277734 15.1112374049 3 0.9464713123 25.7547945240 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.236696633199642 @@ 3 2 -198.761062533505481 @@ 3 3 -198.369918994574874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9984 % Double Excitation Contribution : 18.0016 % ||T1||/||T2|| : 2.1343 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 | | 0.900797 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.393174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181106 Printed all double excitations greater than 0.084856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0720 % Double Excitation Contribution : 85.9280 % ||T1||/||T2|| : 0.4047 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 | | -0.084647 | | 5 7 | 1 1 | 55 | | 0.357904 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.892966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.075025 Printed all double excitations greater than 0.185395 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3064 % Double Excitation Contribution : 11.6936 % ||T1||/||T2|| : 2.7480 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 | | 0.775788 | | 5 7 | 2 1 | 56 | | 0.526809 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.135528 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.096137 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.107185 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.164142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.187943 Printed all double excitations greater than 0.068392 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= 0.946471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.079722 2.169349 2 0.555523 15.116549 3 0.946481 25.755066 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.369909028826385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0085 % Double Excitation Contribution : 17.9915 % ||T1||/||T2|| : 2.1350 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 | | 0.900852 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.393051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.181117 Printed all double excitations greater than 0.084833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.0685 % Double Excitation Contribution : 85.9315 % ||T1||/||T2|| : 0.4046 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 | | -0.084680 | | 5 7 | 1 1 | 55 | | 0.357843 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.892970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.075016 Printed all double excitations greater than 0.185398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3270 % Double Excitation Contribution : 11.6730 % ||T1||/||T2|| : 2.7508 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 | | 0.775867 | | 5 7 | 2 1 | 56 | | 0.526890 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.135277 | | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.096028 | | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.107015 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.164009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.187965 Printed all double excitations greater than 0.068331 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= 0.555523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081651 2.221831 2 0.568520 15.470220 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= 0.568520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081590 2.220187 2 0.568135 15.459740 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= 0.568135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.081592 2.220234 2 0.568147 15.460059 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.748243566273231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6473 % Double Excitation Contribution : 17.3527 % ||T1||/||T2|| : 2.1824 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 | | 0.904383 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.385171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.181821 Printed all double excitations greater than 0.083313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8467 % Double Excitation Contribution : 86.1533 % ||T1||/||T2|| : 0.4009 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 | | -0.086707 | | 5 7 | 1 1 | 55 | | 0.353805 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.892992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.074422 Printed all double excitations greater than 0.185638 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.081592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083642 2.276014 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083634 2.275807 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.232755927022680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.2699 % Double Excitation Contribution : 16.7301 % ||T1||/||T2|| : 2.2310 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 | | 0.907811 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.377334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.182505 Printed all double excitations greater than 0.081805 ******************************************************************************* -------------------------- 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= 0.904712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0527804342 1.4362286737 2 0.4824335015 13.1276833642 3 0.8968173667 24.4036419315 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.263609872724260 @@ 3 2 -198.833956805454847 @@ 3 3 -198.419572940220604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2884 % Double Excitation Contribution (+/-): 0.1596 % / 3.5520 % ||T1||/||T2|| : 5.0934 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 | | 0.974273 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.167014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4058 % Double Excitation Contribution (+/-): 2.2871 % / 70.3071 % ||T1||/||T2|| : 0.6144 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 | | -0.149831 | | 5 7 | 1 1 | 55 | | 0.485421 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.813429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104701 Printed all double excitations greater than 0.170404 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0816 % Double Excitation Contribution (+/-): 0.3469 % / 3.5716 % ||T1||/||T2|| : 4.9518 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 | | 0.756902 | | 5 7 | 2 1 | 56 | | 0.613508 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.048209 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.110480 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.067203 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.061938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196042 Printed all double excitations greater than 0.039590 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= 0.896817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052804 1.436872 2 0.482742 13.136065 3 0.896835 24.404133 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.419554889779079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2917 % Double Excitation Contribution (+/-): 0.1596 % / 3.5487 % ||T1||/||T2|| : 5.0957 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 | | 0.974291 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.166918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.4032 % Double Excitation Contribution (+/-): 2.2878 % / 70.3090 % ||T1||/||T2|| : 0.6144 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 | | -0.149935 | | 5 7 | 1 1 | 55 | | 0.485346 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.813411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.104696 Printed all double excitations greater than 0.170408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0840 % Double Excitation Contribution (+/-): 0.3466 % / 3.5694 % ||T1||/||T2|| : 4.9534 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 | | 0.756936 | | 5 7 | 2 1 | 56 | | 0.613488 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.048187 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.110445 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.067186 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.061911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039578 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= 0.482742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054267 1.476670 2 0.496945 13.522570 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= 0.496945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054222 1.475445 2 0.496513 13.510801 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= 0.496513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.054222 1.475464 2 0.496525 13.511145 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.819864848478773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4401 % Double Excitation Contribution (+/-): 0.1592 % / 3.4007 % ||T1||/||T2|| : 5.2049 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 | | 0.975071 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.162814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196408 Printed all double excitations greater than 0.037735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.2256 % Double Excitation Contribution (+/-): 2.3112 % / 70.4632 % ||T1||/||T2|| : 0.6116 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 | | -0.154589 | | 5 7 | 1 1 | 55 | | 0.481128 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.813078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.104356 Printed all double excitations greater than 0.170616 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.054222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055582 1.512469 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.055582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055582 1.512457 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 -199.260808541701863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5628 % Double Excitation Contribution (+/-): 0.1589 % / 3.2784 % ||T1||/||T2|| : 5.3003 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 | | 0.975716 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.159343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037080 ******************************************************************************* -------------------------- 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= 1.058612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615157695 4.3950676598 2 0.5368394034 14.6081432647 3 1.0071628029 27.4062939904 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.154874537421904 @@ 4 2 -198.779550903530406 @@ 4 3 -198.309227504068900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0273 % Double Excitation Contribution : 99.9727 % ||T1||/||T2|| : 0.0165 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 | | -0.006365 | | 3 2 | 1 1 | 10 | | -0.006365 | | 6 7 | 1 1 | 37 | | 0.008402 | | 6 7 | 5 1 | 41 | | -0.003360 | | 7 6 | 1 1 | 30 | | 0.008402 | | 7 6 | 5 1 | 34 | | -0.003360 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.837691 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.528431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.003307 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0592 % Double Excitation Contribution : 99.9408 % ||T1||/||T2|| : 0.0243 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 | | -0.013923 | | 3 2 | 1 1 | 10 | | -0.013923 | | 6 7 | 1 1 | 37 | | -0.007873 | | 7 6 | 1 1 | 30 | | -0.007873 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.522809 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.830953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.004867 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2145 % Double Excitation Contribution : 99.7855 % ||T1||/||T2|| : 0.0464 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 | | 0.029858 | | 3 2 | 1 1 | 10 | | -0.029859 | | 6 7 | 1 1 | 37 | | 0.012668 | | 7 6 | 1 1 | 30 | | -0.012668 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.474403 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.474403 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500549 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.009263 Printed all double excitations greater than 0.199785 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= 1.007163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163279 4.443039 2 0.541630 14.738495 3 1.008840 27.451938 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= 1.008840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163222 4.441497 2 0.541477 14.734342 3 1.008786 27.450473 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.307603960923814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0276 % Double Excitation Contribution : 99.9724 % ||T1||/||T2|| : 0.0166 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 | | -0.006403 | | 3 2 | 1 1 | 10 | | -0.006403 | | 6 7 | 1 1 | 37 | | 0.008447 | | 6 7 | 5 1 | 41 | | -0.003358 | | 7 6 | 1 1 | 30 | | 0.008447 | | 7 6 | 5 1 | 34 | | -0.003358 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.836669 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.530000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.003322 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution : 99.9386 % ||T1||/||T2|| : 0.0248 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 | | -0.014189 | | 3 2 | 1 1 | 10 | | -0.014189 | | 6 7 | 1 1 | 37 | | -0.008072 | | 7 6 | 1 1 | 30 | | -0.008072 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.524074 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.829688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.004956 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2330 % Double Excitation Contribution : 99.7670 % ||T1||/||T2|| : 0.0483 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 | | 0.031163 | | 3 2 | 1 1 | 10 | | -0.031163 | | 6 7 | 1 1 | 37 | | 0.013171 | | 7 6 | 1 1 | 30 | | -0.013171 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.474688 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.474688 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500130 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.009655 Printed all double excitations greater than 0.199767 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= 0.541477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177259 4.823472 2 0.577120 15.704230 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= 0.577120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176297 4.797279 2 0.574809 15.641360 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= 0.574809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176360 4.798990 2 0.574961 15.645483 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= 0.574961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176356 4.798878 2 0.574951 15.645211 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.741439360309244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 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 | | -0.006742 | | 3 2 | 1 1 | 10 | | -0.006742 | | 6 7 | 1 1 | 37 | | 0.008762 | | 7 6 | 1 1 | 30 | | 0.008762 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.829902 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.540191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.003440 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0790 % Double Excitation Contribution : 99.9210 % ||T1||/||T2|| : 0.0281 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 | | -0.016161 | | 3 2 | 1 1 | 10 | | -0.016161 | | 6 7 | 1 1 | 37 | | -0.009540 | | 7 6 | 1 1 | 30 | | -0.009540 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.532043 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.821141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.005620 Printed all double excitations greater than 0.199921 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176356 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186316 5.069919 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186087 5.063672 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186092 5.063817 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.130298458623656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution : 99.9691 % ||T1||/||T2|| : 0.0176 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 | | -0.006963 | | 3 2 | 1 1 | 10 | | -0.006963 | | 6 7 | 1 1 | 37 | | 0.008974 | | 7 6 | 1 1 | 30 | | 0.008974 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.825882 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.546112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.003518 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- 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= 1.025144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1528340616 4.1588263705 2 0.4545880795 12.3699708881 3 0.9966572057 27.1204221495 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.163556245325708 @@ 4 2 -198.861802227437863 @@ 4 3 -198.319733101238910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1046 % Double Excitation Contribution (+/-): 0.0687 % / 99.8267 % ||T1||/||T2|| : 0.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.011260 | | 3 2 | 1 1 | 10 | | -0.011260 | | 6 7 | 1 1 | 37 | | -0.017096 | | 6 7 | 5 1 | 41 | | 0.006978 | | 7 6 | 1 1 | 30 | | 0.017096 | | 7 6 | 5 1 | 34 | | -0.006978 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.875186 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.461578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.006468 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1868 % Double Excitation Contribution (+/-): 0.0846 % / 99.7286 % ||T1||/||T2|| : 0.0433 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 | | 0.025520 | | 3 2 | 1 1 | 10 | | -0.025520 | | 6 7 | 1 1 | 37 | | 0.011642 | | 7 6 | 1 1 | 30 | | -0.011641 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.455606 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.869330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.008644 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1523 % Double Excitation Contribution (+/-): 33.3029 % / 66.5448 % ||T1||/||T2|| : 0.0391 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 | | -0.025948 | | 3 2 | 1 1 | 10 | | -0.025902 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.401229 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.356766 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.401223 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.357039 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.396705 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.396407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.007805 Printed all double excitations greater than 0.199848 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153905 4.187973 2 0.457241 12.442168 3 0.997608 27.146296 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.997608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153870 4.187011 2 0.457154 12.439785 3 0.997577 27.145441 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.318813678576532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1052 % Double Excitation Contribution (+/-): 0.0687 % / 99.8261 % ||T1||/||T2|| : 0.0325 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 | | 0.011308 | | 3 2 | 1 1 | 10 | | -0.011308 | | 6 7 | 1 1 | 37 | | -0.017153 | | 6 7 | 5 1 | 41 | | 0.006973 | | 7 6 | 1 1 | 30 | | 0.017152 | | 7 6 | 5 1 | 34 | | -0.006973 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.874285 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.463241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.006487 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1906 % Double Excitation Contribution (+/-): 0.0846 % / 99.7249 % ||T1||/||T2|| : 0.0437 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 | | 0.025776 | | 3 2 | 1 1 | 10 | | -0.025776 | | 6 7 | 1 1 | 37 | | 0.011854 | | 7 6 | 1 1 | 30 | | -0.011854 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.457100 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.868287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.008730 Printed all double excitations greater than 0.199809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1584 % Double Excitation Contribution (+/-): 33.2326 % / 66.6091 % ||T1||/||T2|| : 0.0398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | -0.026523 | | 3 2 | 1 1 | 10 | | -0.026495 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.400793 | | 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.357194 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.400776 | | 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.357644 | | 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.396970 | | 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.396480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.007960 Printed all double excitations greater than 0.199842 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= 0.457154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171152 4.657272 2 0.497867 13.547655 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= 0.497867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170015 4.626350 2 0.495313 13.478160 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= 0.495313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170087 4.628303 2 0.495475 13.482570 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= 0.495475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170082 4.628179 2 0.495465 13.482289 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.820925281135629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1142 % Double Excitation Contribution (+/-): 0.0674 % / 99.8184 % ||T1||/||T2|| : 0.0338 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 | | 0.012070 | | 3 2 | 1 1 | 10 | | -0.012070 | | 6 7 | 1 1 | 37 | | -0.017922 | | 6 7 | 5 1 | 41 | | 0.006922 | | 7 6 | 1 1 | 30 | | 0.017922 | | 7 6 | 5 1 | 34 | | -0.006922 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.862086 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.485022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006760 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2507 % Double Excitation Contribution (+/-): 0.0848 % / 99.6645 % ||T1||/||T2|| : 0.0501 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 | | 0.029555 | | 3 2 | 1 1 | 10 | | -0.029555 | | 6 7 | 1 1 | 37 | | 0.014935 | | 7 6 | 1 1 | 30 | | -0.014935 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.476273 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.853912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.010013 Printed all double excitations greater than 0.199749 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178588 4.859633 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178381 4.853984 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178386 4.854122 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.138004595697907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1186 % Double Excitation Contribution (+/-): 0.0669 % / 99.8145 % ||T1||/||T2|| : 0.0345 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 | | 0.012423 | | 3 2 | 1 1 | 10 | | -0.012423 | | 6 7 | 1 1 | 37 | | -0.018281 | | 6 7 | 5 1 | 41 | | 0.006903 | | 7 6 | 1 1 | 30 | | 0.018281 | | 7 6 | 5 1 | 34 | | -0.006903 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.856990 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.493749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.006888 Printed all double excitations greater than 0.199881 ******************************************************************************* -------------------------- 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= 0.827656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4524206966 12.3109933996 2 0.5377880278 14.6339566473 3 0.6145598173 16.7230233086 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.863969610325285 @@ 5 2 -198.778602279147549 @@ 5 3 -198.701830489621386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3654 % Double Excitation Contribution : 11.6346 % ||T1||/||T2|| : 2.7559 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 | | 0.905759 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.103550 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.194119 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.194119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.188006 Printed all double excitations greater than 0.068219 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0676 % Double Excitation Contribution : 99.9324 % ||T1||/||T2|| : 0.0260 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 | | -0.014078 | | 3 7 | 1 1 | 90 | | 0.014078 | | 6 2 | 1 1 | 43 | | -0.009913 | | 7 3 | 1 1 | 50 | | 0.009913 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.692575 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.692575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.005201 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3807 % Double Excitation Contribution : 91.6193 % ||T1||/||T2|| : 0.3024 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 | | 0.137416 | | 5 1 | 1 3 | 29 | | 0.248778 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.649289 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.649289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.057899 Printed all double excitations greater than 0.191436 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= 0.614560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456964 12.434630 2 0.553791 15.069416 3 0.627975 17.088062 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= 0.627975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456704 12.427537 2 0.552855 15.043954 3 0.627189 17.066668 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= 0.627189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456718 12.427924 2 0.552911 15.045462 3 0.627235 17.067932 Converged root to diff. -0.000046 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.689155325111642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0004 % Double Excitation Contribution : 10.9996 % ||T1||/||T2|| : 2.8445 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 | | 0.907727 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.105684 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.067037 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.184600 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.184600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.188680 Printed all double excitations greater than 0.066331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0761 % Double Excitation Contribution : 99.9239 % ||T1||/||T2|| : 0.0276 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 | | -0.015120 | | 3 7 | 1 1 | 90 | | 0.015120 | | 6 2 | 1 1 | 43 | | -0.010453 | | 7 3 | 1 1 | 50 | | 0.010453 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691652 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.005517 Printed all double excitations greater than 0.199924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6422 % Double Excitation Contribution : 92.3578 % ||T1||/||T2|| : 0.2877 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 | | 0.141010 | | 5 1 | 1 3 | 29 | | 0.231993 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.651339 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.651339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.055289 Printed all double excitations greater than 0.192206 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= 0.552911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458120 12.466079 2 0.557980 15.183396 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= 0.557980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458028 12.463563 2 0.557642 15.174210 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= 0.557642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458033 12.463720 2 0.557665 15.174827 Converged root to diff. -0.000023 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.758725671233719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1840 % Double Excitation Contribution : 10.8160 % ||T1||/||T2|| : 2.8715 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 | | 0.908265 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.106305 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.067520 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.181754 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.181754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.188875 Printed all double excitations greater than 0.065775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0789 % Double Excitation Contribution : 99.9211 % ||T1||/||T2|| : 0.0281 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 | | -0.015452 | | 3 7 | 1 1 | 90 | | 0.015452 | | 6 2 | 1 1 | 43 | | -0.010631 | | 7 3 | 1 1 | 50 | | 0.010631 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.691352 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.691352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.005619 Printed all double excitations greater than 0.199921 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459783 12.511333 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459756 12.510588 Converged root to diff. 0.000027 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.856634654750707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4152 % Double Excitation Contribution : 10.5848 % ||T1||/||T2|| : 2.9065 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 | | 0.908898 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.107082 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.068181 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.178082 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.178082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.189119 Printed all double excitations greater than 0.065068 ******************************************************************************* -------------------------- 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= 0.331353 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178026069 3.2055719973 2 0.1989431305 5.4135179593 3 0.2005135888 5.4562523054 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.198587700020880 @@ 5 2 -199.117447176448252 @@ 5 3 -199.115876718077232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4463 % Double Excitation Contribution (+/-): 0.1083 % / 0.4454 % ||T1||/||T2|| : 13.4012 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 | | 0.988741 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009656 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009640 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012220 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006454 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003578 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005046 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008467 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008467 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003412 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003408 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011335 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003068 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003068 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009459 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004132 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005589 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005589 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007633 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004777 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003458 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003458 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011624 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011963 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004349 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003187 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004793 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003724 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003489 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004257 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004544 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005659 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003247 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003772 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003172 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004151 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007572 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004151 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007572 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004257 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003793 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004544 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005659 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003247 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003772 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003172 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004619 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011789 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006008 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004621 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006014 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003138 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003317 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006008 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004621 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006014 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003138 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003317 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004986 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003294 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003293 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003156 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003198 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005807 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007608 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003803 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004157 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005306 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003239 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003978 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005225 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007911 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005807 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007608 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004157 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005306 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003239 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003978 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003803 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005225 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007911 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003297 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003297 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008073 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003239 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003239 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004685 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004112 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009118 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003280 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004296 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003404 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003785 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013574 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003776 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003687 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004104 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003524 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003297 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003297 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003239 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008073 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003239 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004685 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004112 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009118 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003280 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004296 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003404 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003785 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013574 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003776 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003687 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004104 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.002977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1339 % Double Excitation Contribution (+/-): 0.0650 % / 99.8011 % ||T1||/||T2|| : 0.0366 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 | | -0.019211 | | 3 7 | 1 1 | 90 | | 0.019211 | | 6 2 | 1 1 | 43 | | 0.013929 | | 7 3 | 1 1 | 50 | | -0.013929 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.699948 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.007318 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6921 % Double Excitation Contribution (+/-): 0.0649 % / 99.2430 % ||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 | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.018588 | | 3 7 | 1 1 | 90 | | 0.018588 | | 5 1 | 1 3 | 29 | | 0.073788 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697947 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.016639 Printed all double excitations greater than 0.199307 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= 0.200514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117969 3.210108 2 0.201863 5.492962 3 0.203421 5.535360 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= 0.203421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117966 3.210028 2 0.201801 5.491275 3 0.203359 5.533681 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.113031256739959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4495 % Double Excitation Contribution (+/-): 0.1082 % / 0.4423 % ||T1||/||T2|| : 13.4408 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 | | 0.988751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009638 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009622 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012207 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006450 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003575 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005044 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008467 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008467 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003411 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003413 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011324 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003034 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003034 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009436 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004122 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005579 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005579 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007627 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004773 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003454 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003454 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011604 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011955 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004347 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003186 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004785 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003719 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003486 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004246 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004536 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005650 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003243 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003768 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003171 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004153 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007564 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004153 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007564 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004246 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003789 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004536 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005650 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003243 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003768 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003171 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004622 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011769 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006014 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004615 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006017 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003143 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003320 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006014 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004615 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006017 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003143 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003320 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004989 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003298 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003294 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003158 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003196 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005796 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007608 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003801 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004152 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005311 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003238 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003982 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005220 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007899 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005796 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007608 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004152 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005311 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003238 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003982 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003801 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005220 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007899 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003296 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003296 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008061 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003238 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003238 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004678 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004107 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009103 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003279 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004289 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003403 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003781 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013124 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003725 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003674 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004104 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003525 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003296 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003296 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003238 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008061 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003238 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004678 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004107 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009103 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003279 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004289 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003403 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003781 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013124 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003725 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003674 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004104 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1358 % Double Excitation Contribution (+/-): 0.0648 % / 99.7994 % ||T1||/||T2|| : 0.0369 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 | | -0.019392 | | 3 7 | 1 1 | 90 | | 0.019392 | | 6 2 | 1 1 | 43 | | 0.014027 | | 7 3 | 1 1 | 50 | | -0.014027 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.699928 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.007371 Printed all double excitations greater than 0.199864 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.5337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6619 % Double Excitation Contribution (+/-): 0.0647 % / 99.2734 % ||T1||/||T2|| : 0.0816 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 | | 0.018800 | | 3 7 | 1 1 | 90 | | 0.018800 | | 5 1 | 1 3 | 29 | | 0.071584 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.698041 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.016271 Printed all double excitations greater than 0.199337 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= 0.201801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117968 3.210070 2 0.201836 5.492234 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.114554411048545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4495 % Double Excitation Contribution (+/-): 0.1082 % / 0.4423 % ||T1||/||T2|| : 13.4408 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 | | 0.988751 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009638 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009622 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012207 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006450 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003575 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005044 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008467 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008467 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003411 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003413 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011324 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003034 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003034 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009436 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004122 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005579 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005579 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007627 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004773 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003454 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003454 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011604 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011955 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004347 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003186 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004785 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003719 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003486 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004246 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004536 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005650 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003243 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003768 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003171 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004153 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007564 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004153 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007564 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004246 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003789 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004536 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005650 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003243 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003768 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003171 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004622 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011769 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006014 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004615 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006017 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003143 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003320 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006014 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004615 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006017 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003143 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003320 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004989 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003298 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003294 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003158 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003196 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005796 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007608 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003801 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004152 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005311 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003238 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003982 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005220 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007899 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005796 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007608 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004152 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005311 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003238 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003982 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003801 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005220 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007899 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003296 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003296 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008061 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003238 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003238 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004678 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004107 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009103 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003279 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004289 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003403 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003781 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013124 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003725 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003674 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004104 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003525 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003296 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003296 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003238 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008061 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003238 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004678 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004107 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009103 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003279 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004289 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003403 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003781 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013124 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003725 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003674 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004104 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1358 % Double Excitation Contribution (+/-): 0.0648 % / 99.7994 % ||T1||/||T2|| : 0.0369 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 | | -0.019392 | | 3 7 | 1 1 | 90 | | 0.019392 | | 6 2 | 1 1 | 43 | | 0.014027 | | 7 3 | 1 1 | 50 | | -0.014027 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.699928 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.007371 Printed all double excitations greater than 0.199864 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118068 3.212802 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118068 3.212799 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 -199.198322108898992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4501 % Double Excitation Contribution (+/-): 0.1081 % / 0.4418 % ||T1||/||T2|| : 13.4485 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 | | 0.988752 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003495 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009630 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009612 | | 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012201 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006448 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003573 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.005043 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008463 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008463 | | 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003410 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003415 | | 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011318 | | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003019 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003019 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009419 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004114 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005574 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005574 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007622 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004770 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003452 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003452 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011596 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011951 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004345 | | 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003039 | | 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003039 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003186 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004779 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003715 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003482 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004239 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004531 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005644 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003240 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003765 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003171 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004152 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007563 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004152 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007563 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004239 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003786 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004531 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005644 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003240 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003765 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003171 | | 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004622 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011759 | | 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003554 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006013 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004612 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006017 | | 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003146 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003322 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006013 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004612 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006017 | | 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003146 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003322 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004989 | | 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003300 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003295 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003158 | | 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003197 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005790 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007607 | | 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003799 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003105 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004150 | | 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005313 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003238 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003985 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005214 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007895 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005790 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007607 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004150 | | 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005313 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003238 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003985 | | 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003799 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003105 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005214 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007895 | | 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003296 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003296 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008052 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003188 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003238 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003238 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004676 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004106 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009093 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003279 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004286 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003403 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003781 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013099 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003714 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003667 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004101 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003523 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003296 | | 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003296 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003238 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008052 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003188 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003238 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004676 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004106 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009093 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003279 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004286 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003403 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003781 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013099 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003714 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003667 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004101 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.002966 ******************************************************************************* -------------------------- 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= 0.890422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210179408 3.2930656829 2 0.5115484498 13.9199414100 3 0.8862596704 24.1163524019 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.195372366139878 @@ 6 2 -198.804841857105487 @@ 6 3 -198.430130636489736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1206 % Double Excitation Contribution : 29.8794 % ||T1||/||T2|| : 1.5319 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 | | 0.833084 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.521609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167476 Printed all double excitations greater than 0.109324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2137 % Double Excitation Contribution : 74.7863 % ||T1||/||T2|| : 0.5806 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 | | 0.487760 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.828928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100427 Printed all double excitations greater than 0.172958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7751 % Double Excitation Contribution : 10.2249 % ||T1||/||T2|| : 2.9631 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 | | 0.933443 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.192099 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.094846 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.080605 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.078201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.189499 Printed all double excitations greater than 0.063953 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= 0.886260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121053 3.294028 2 0.511689 13.923764 3 0.886262 24.116419 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.430128204515626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1365 % Double Excitation Contribution : 29.8635 % ||T1||/||T2|| : 1.5325 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 | | 0.833179 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.521455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167495 Printed all double excitations greater than 0.109295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2054 % Double Excitation Contribution : 74.7946 % ||T1||/||T2|| : 0.5805 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 | | 0.487669 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.828967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100410 Printed all double excitations greater than 0.172968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7796 % Double Excitation Contribution : 10.2204 % ||T1||/||T2|| : 2.9638 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 | | 0.933472 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.192043 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.094837 | | 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.080591 | | 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.078189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 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= 0.511689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123943 3.372665 2 0.523067 14.233364 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= 0.523067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123860 3.370408 2 0.522758 14.224970 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= 0.522758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123864 3.370503 2 0.522765 14.225151 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.793625595446173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.3651 % Double Excitation Contribution : 28.6349 % ||T1||/||T2|| : 1.5787 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 | | 0.840499 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.509716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.168956 Printed all double excitations greater than 0.107023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5733 % Double Excitation Contribution : 75.4267 % ||T1||/||T2|| : 0.5708 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 | | 0.480565 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.831731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.099143 Printed all double excitations greater than 0.173697 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126475 3.441566 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126460 3.441143 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.189930632725066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4080 % Double Excitation Contribution : 27.5920 % ||T1||/||T2|| : 1.6199 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 | | 0.846661 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.499539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.170186 Printed all double excitations greater than 0.105056 ******************************************************************************* -------------------------- 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= 0.862416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1143338873 3.1111833356 2 0.4224777070 11.4962032050 3 0.8583348060 23.3564781865 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.202056419620362 @@ 6 2 -198.893912599932264 @@ 6 3 -198.458055500935188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9357 % Double Excitation Contribution (+/-): 0.1178 % / 6.9466 % ||T1||/||T2|| : 3.6271 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 | | 0.957654 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.249337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192806 Printed all double excitations greater than 0.053158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9793 % Double Excitation Contribution (+/-): 1.5166 % / 51.5042 % ||T1||/||T2|| : 0.9413 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 | | -0.147889 | | 5 2 | 1 1 | 22 | | 0.656532 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.690146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.137083 Printed all double excitations greater than 0.145631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9149 % Double Excitation Contribution (+/-): 0.5754 % / 2.5096 % ||T1||/||T2|| : 5.6048 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 | | 0.946626 | | 5 2 | 2 1 | 23 | | 0.250911 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.088962 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.037944 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045200 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055225 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.060993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035129 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= 0.858335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114357 3.111810 2 0.422630 11.500347 3 0.858335 23.356490 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.458055055688078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9413 % Double Excitation Contribution (+/-): 0.1178 % / 6.9409 % ||T1||/||T2|| : 3.6286 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 | | 0.957683 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.249223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192812 Printed all double excitations greater than 0.053136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9672 % Double Excitation Contribution (+/-): 1.5169 % / 51.5159 % ||T1||/||T2|| : 0.9411 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 | | -0.147941 | | 5 2 | 1 1 | 22 | | 0.656424 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.690218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.137065 Printed all double excitations greater than 0.145647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9161 % Double Excitation Contribution (+/-): 0.5751 % / 2.5088 % ||T1||/||T2|| : 5.6060 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 | | 0.946641 | | 5 2 | 2 1 | 23 | | 0.250878 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.088942 | | 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.037939 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.045194 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.055201 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.060984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035122 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= 0.422630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116815 3.178709 2 0.436845 11.887149 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= 0.436845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116742 3.176699 2 0.436436 11.876023 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= 0.436436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116743 3.176734 2 0.436447 11.876333 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.879943097117177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4265 % Double Excitation Contribution (+/-): 0.1183 % / 6.4552 % ||T1||/||T2|| : 3.7700 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 | | 0.960234 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.239523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.9422 % Double Excitation Contribution (+/-): 1.5423 % / 52.5155 % ||T1||/||T2|| : 0.9219 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 | | -0.153279 | | 5 2 | 1 1 | 22 | | 0.646775 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.696178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.135561 Printed all double excitations greater than 0.147048 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118291 3.218850 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118291 3.218852 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 -199.198099681573609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7000 % Double Excitation Contribution (+/-): 0.1187 % / 6.1813 % ||T1||/||T2|| : 3.8566 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 | | 0.961666 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.233877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050199 ******************************************************************************* -------------------------- 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= 0.890422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1210179408 3.2930656829 2 0.5115484498 13.9199414100 3 0.8862596704 24.1163524019 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.195372366139878 @@ 7 2 -198.804841857105487 @@ 7 3 -198.430130636489736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1206 % Double Excitation Contribution : 29.8794 % ||T1||/||T2|| : 1.5319 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 | | 0.833084 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.521609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167476 Printed all double excitations greater than 0.109324 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2137 % Double Excitation Contribution : 74.7863 % ||T1||/||T2|| : 0.5806 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 | | 0.487760 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.828928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100427 Printed all double excitations greater than 0.172958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7751 % Double Excitation Contribution : 10.2249 % ||T1||/||T2|| : 2.9631 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 | | 0.933443 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.192099 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.094846 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.080605 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.078201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.189499 Printed all double excitations greater than 0.063953 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= 0.886260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121053 3.294028 2 0.511689 13.923764 3 0.886262 24.116419 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.430128204515626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1365 % Double Excitation Contribution : 29.8635 % ||T1||/||T2|| : 1.5325 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 | | 0.833179 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.521455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.167495 Printed all double excitations greater than 0.109295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2054 % Double Excitation Contribution : 74.7946 % ||T1||/||T2|| : 0.5805 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 | | 0.487669 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.828967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.100410 Printed all double excitations greater than 0.172968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7796 % Double Excitation Contribution : 10.2204 % ||T1||/||T2|| : 2.9638 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 | | 0.933472 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.192043 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.094837 | | 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.080591 | | 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.078189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.189504 Printed all double excitations greater than 0.063939 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= 0.511689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123943 3.372665 2 0.523067 14.233364 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= 0.523067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123860 3.370408 2 0.522758 14.224970 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= 0.522758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123864 3.370503 2 0.522765 14.225151 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.793625595446173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.3651 % Double Excitation Contribution : 28.6349 % ||T1||/||T2|| : 1.5787 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 | | 0.840499 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.509716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.168956 Printed all double excitations greater than 0.107023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5733 % Double Excitation Contribution : 75.4267 % ||T1||/||T2|| : 0.5708 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 | | 0.480565 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.831731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9606 Printed all single excitations greater than 0.099143 Printed all double excitations greater than 0.173697 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126475 3.441566 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.126475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126460 3.441143 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.189930632725066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.4080 % Double Excitation Contribution : 27.5920 % ||T1||/||T2|| : 1.6199 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 | | 0.846661 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.499539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.170186 Printed all double excitations greater than 0.105056 ******************************************************************************* -------------------------- 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= 0.862416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1143338873 3.1111833356 2 0.4224777070 11.4962032050 3 0.8583348060 23.3564781865 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.202056419620362 @@ 7 2 -198.893912599932264 @@ 7 3 -198.458055500935188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9357 % Double Excitation Contribution (+/-): 0.1178 % / 6.9466 % ||T1||/||T2|| : 3.6271 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 | | 0.957654 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.249337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192806 Printed all double excitations greater than 0.053158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9793 % Double Excitation Contribution (+/-): 1.5166 % / 51.5042 % ||T1||/||T2|| : 0.9413 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 | | -0.147889 | | 5 3 | 1 1 | 25 | | 0.656532 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.690146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.137083 Printed all double excitations greater than 0.145631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9149 % Double Excitation Contribution (+/-): 0.5754 % / 2.5096 % ||T1||/||T2|| : 5.6048 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 | | 0.946626 | | 5 3 | 2 1 | 26 | | 0.250911 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.088962 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.037944 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045200 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055225 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.060993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196891 Printed all double excitations greater than 0.035129 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= 0.858335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114357 3.111810 2 0.422630 11.500347 3 0.858335 23.356490 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.458055055688078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9413 % Double Excitation Contribution (+/-): 0.1178 % / 6.9409 % ||T1||/||T2|| : 3.6286 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 | | 0.957683 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.249223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.192812 Printed all double excitations greater than 0.053136 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9672 % Double Excitation Contribution (+/-): 1.5169 % / 51.5159 % ||T1||/||T2|| : 0.9411 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 | | -0.147941 | | 5 3 | 1 1 | 25 | | 0.656424 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.690218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.137065 Printed all double excitations greater than 0.145647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9161 % Double Excitation Contribution (+/-): 0.5751 % / 2.5088 % ||T1||/||T2|| : 5.6060 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 | | 0.946641 | | 5 3 | 2 1 | 26 | | 0.250878 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.088942 | | 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.037939 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.045194 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.055201 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.060984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196892 Printed all double excitations greater than 0.035122 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= 0.422630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116815 3.178709 2 0.436845 11.887149 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= 0.436845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116742 3.176699 2 0.436436 11.876023 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= 0.436436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116743 3.176734 2 0.436447 11.876333 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.879943097117177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4265 % Double Excitation Contribution (+/-): 0.1183 % / 6.4552 % ||T1||/||T2|| : 3.7700 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 | | 0.960234 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.239523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193315 Printed all double excitations greater than 0.051278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.9422 % Double Excitation Contribution (+/-): 1.5423 % / 52.5155 % ||T1||/||T2|| : 0.9219 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 | | -0.153279 | | 5 3 | 1 1 | 25 | | 0.646775 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.696178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.135561 Printed all double excitations greater than 0.147048 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118291 3.218850 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118291 3.218852 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 -199.198099681573609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7000 % Double Excitation Contribution (+/-): 0.1187 % / 6.1813 % ||T1||/||T2|| : 3.8566 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 | | 0.961666 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.233877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050199 ******************************************************************************* -------------------------- 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= 0.997743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1794004260 4.8817339198 2 0.5229589778 14.2304376699 3 0.9944977626 27.0616607141 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.136989880905730 @@ 8 2 -198.793431329162814 @@ 8 3 -198.321892544318928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 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 | | 0.008984 | | 3 6 | 1 1 | 30 | | -0.008984 | | 6 3 | 1 1 | 17 | | -0.006689 | | 7 2 | 1 1 | 10 | | 0.006689 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700639 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.003477 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution : 99.9399 % ||T1||/||T2|| : 0.0245 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 | | -0.013102 | | 3 6 | 1 1 | 30 | | -0.013102 | | 6 3 | 1 1 | 17 | | -0.009392 | | 7 2 | 1 1 | 10 | | -0.009392 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693468 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.004905 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5424 % Double Excitation Contribution : 8.4576 % ||T1||/||T2|| : 3.2899 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 | | -0.667536 | | 3 6 | 1 1 | 30 | | 0.667536 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.140122 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.140122 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.060203 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.060203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191356 Printed all double excitations greater than 0.058164 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= 0.994498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179499 4.884426 2 0.523262 14.238688 3 0.994500 27.061727 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 -198.321890091530037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0302 % Double Excitation Contribution : 99.9698 % ||T1||/||T2|| : 0.0174 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 | | 0.008988 | | 3 6 | 1 1 | 30 | | -0.008988 | | 6 3 | 1 1 | 17 | | -0.006690 | | 7 2 | 1 1 | 10 | | 0.006690 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700639 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.003478 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0602 % Double Excitation Contribution : 99.9398 % ||T1||/||T2|| : 0.0245 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 | | -0.013108 | | 3 6 | 1 1 | 30 | | -0.013108 | | 6 3 | 1 1 | 17 | | -0.009403 | | 7 2 | 1 1 | 10 | | -0.009403 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693454 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.004908 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5452 % Double Excitation Contribution : 8.4548 % ||T1||/||T2|| : 3.2905 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 | | -0.667549 | | 3 6 | 1 1 | 30 | | 0.667550 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.140093 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.140093 | | 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | 0.060199 | | 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | -0.060199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191358 Printed all double excitations greater than 0.058154 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= 0.523262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192429 5.236272 2 0.559932 15.236530 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= 0.559932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191514 5.211371 2 0.557512 15.170670 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= 0.557512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191575 5.213026 2 0.557674 15.175069 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= 0.557674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191571 5.212916 2 0.557663 15.174774 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.758727603317851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0325 % Double Excitation Contribution : 99.9675 % ||T1||/||T2|| : 0.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.009437 | | 3 6 | 1 1 | 30 | | -0.009437 | | 6 3 | 1 1 | 17 | | -0.006904 | | 7 2 | 1 1 | 10 | | 0.006904 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700549 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.003605 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0790 % Double Excitation Contribution : 99.9210 % ||T1||/||T2|| : 0.0281 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 | | -0.015459 | | 3 6 | 1 1 | 30 | | -0.015459 | | 6 3 | 1 1 | 17 | | -0.010627 | | 7 2 | 1 1 | 10 | | -0.010627 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691356 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.005620 Printed all double excitations greater than 0.199921 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.191571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200134 5.445922 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199947 5.440833 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.199947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199951 5.440944 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.116439278278847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0340 % Double Excitation Contribution : 99.9660 % ||T1||/||T2|| : 0.0184 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 | | 0.009718 | | 3 6 | 1 1 | 30 | | -0.009718 | | 6 3 | 1 1 | 17 | | -0.007055 | | 7 2 | 1 1 | 10 | | 0.007055 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700500 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.003688 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- 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= 0.971299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1822220534 4.9585143068 2 0.4326414196 11.7727718925 3 0.9644902127 26.2451137450 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.134168253514332 @@ 8 2 -198.883748887371468 @@ 8 3 -198.351900094206172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1218 % Double Excitation Contribution (+/-): 0.0666 % / 99.8116 % ||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 7 | 1 1 | 37 | | -0.018033 | | 3 6 | 1 1 | 30 | | -0.018033 | | 6 3 | 1 1 | 17 | | 0.013346 | | 7 2 | 1 1 | 10 | | 0.013346 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700087 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 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 : 11.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1751 % Double Excitation Contribution (+/-): 0.0873 % / 99.7376 % ||T1||/||T2|| : 0.0419 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 | | 0.021539 | | 3 6 | 1 1 | 30 | | -0.021539 | | 6 3 | 1 1 | 17 | | 0.016240 | | 7 2 | 1 1 | 10 | | -0.016240 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.693217 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.693217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.008370 Printed all double excitations greater than 0.199825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.1487 % Double Excitation Contribution (+/-): 0.8048 % / 37.0466 % ||T1||/||T2|| : 1.2814 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 | | 0.541698 | | 3 6 | 1 1 | 30 | | 0.541698 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.209432 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.355673 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.209433 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.355673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.157669 Printed all double excitations greater than 0.123047 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= 0.964490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182426 4.964053 2 0.433297 11.790600 3 0.964662 26.249783 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= 0.964662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182420 4.963913 2 0.433280 11.790151 3 0.964660 26.249737 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.351730204490508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1219 % Double Excitation Contribution (+/-): 0.0666 % / 99.8115 % ||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 7 | 1 1 | 37 | | -0.018046 | | 3 6 | 1 1 | 30 | | -0.018046 | | 6 3 | 1 1 | 17 | | 0.013348 | | 7 2 | 1 1 | 10 | | 0.013348 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700085 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.006982 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1760 % Double Excitation Contribution (+/-): 0.0873 % / 99.7367 % ||T1||/||T2|| : 0.0420 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 | | 0.021602 | | 3 6 | 1 1 | 30 | | -0.021602 | | 6 3 | 1 1 | 17 | | 0.016277 | | 7 2 | 1 1 | 10 | | -0.016277 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.693177 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.693177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.008390 Printed all double excitations greater than 0.199824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9782 % Double Excitation Contribution (+/-): 0.7889 % / 35.2328 % ||T1||/||T2|| : 1.3327 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 | | 0.549635 | | 3 6 | 1 1 | 30 | | 0.549635 | +-----------------------------------------------------------------------------+ | 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.204036 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.346313 | | 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.204036 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.346313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.159973 Printed all double excitations greater than 0.120036 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= 0.433280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.196565 5.348816 2 0.474945 12.923912 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= 0.474945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195565 5.321605 2 0.472226 12.849923 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= 0.472226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195631 5.323389 2 0.472406 12.854809 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= 0.472406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195627 5.323271 2 0.472394 12.854486 Converged root to diff. 0.000012 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.843996639979508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1316 % Double Excitation Contribution (+/-): 0.0653 % / 99.8032 % ||T1||/||T2|| : 0.0363 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 | | -0.019002 | | 3 6 | 1 1 | 30 | | -0.019002 | | 6 3 | 1 1 | 17 | | 0.013812 | | 7 2 | 1 1 | 10 | | 0.013812 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699971 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.007254 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2358 % Double Excitation Contribution (+/-): 0.0876 % / 99.6766 % ||T1||/||T2|| : 0.0486 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 | | 0.025967 | | 3 6 | 1 1 | 30 | | -0.025967 | | 6 3 | 1 1 | 17 | | 0.018653 | | 7 2 | 1 1 | 10 | | -0.018653 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690712 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.009712 Printed all double excitations greater than 0.199764 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201970 5.495894 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201833 5.492145 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201836 5.492226 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -199.114554696436898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1360 % Double Excitation Contribution (+/-): 0.0648 % / 99.7993 % ||T1||/||T2|| : 0.0369 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 | | -0.019403 | | 3 6 | 1 1 | 30 | | -0.019403 | | 6 3 | 1 1 | 17 | | 0.014033 | | 7 2 | 1 1 | 10 | | 0.014033 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699927 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.007374 Printed all double excitations greater than 0.199864 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7025089345 Total MP2 energy: -199.2868461831 Total CC2 energy: -199.2997157293 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9072734 | 24.68817 | 199123.495 | 84.14 | | ^1Ag | 2 | 1.0434074 | 28.39256 | 229001.442 | 94.03 | | ^1Ag | 3 | 1.0541599 | 28.68515 | 231361.359 | 88.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8387349 | 22.82314 | 184081.031 | 98.41 | | ^3Ag | 2 | 0.9731585 | 26.48099 | 213583.594 | 98.24 | | ^3Ag | 3 | 1.0118689 | 27.53435 | 222079.553 | 97.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0985073 | 2.68052 | 21619.846 | 93.48 | | ^1B3u | 2 | 0.9186284 | 24.99715 | 201615.625 | 87.78 | | ^1B3u | 3 | 0.9460025 | 25.74204 | 207623.554 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0603003 | 1.64085 | 13234.384 | 98.35 | | ^3B3u | 2 | 0.8988242 | 24.45825 | 197269.097 | 97.44 | | ^3B3u | 3 | 0.9204267 | 25.04608 | 202010.303 | 95.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0985073 | 2.68052 | 21619.846 | 93.48 | | ^1B2u | 2 | 0.9186284 | 24.99715 | 201615.625 | 87.78 | | ^1B2u | 3 | 0.9460025 | 25.74204 | 207623.554 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0603003 | 1.64085 | 13234.384 | 98.35 | | ^3B2u | 2 | 0.8988242 | 24.45825 | 197269.097 | 97.44 | | ^3B2u | 3 | 0.9204267 | 25.04608 | 202010.303 | 95.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0328970 | 28.10656 | 226694.685 | 91.47 | | ^1B1g | 2 | 1.0342788 | 28.14416 | 226997.950 | 90.88 | | ^1B1g | 3 | 1.1199828 | 30.47628 | 245807.816 | 93.55 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0118686 | 27.53435 | 222079.488 | 97.17 | | ^3B1g | 2 | 1.0328032 | 28.10401 | 226674.106 | 96.16 | | ^3B1g | 3 | 1.1017129 | 29.97913 | 241798.037 | 96.38 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4839159 | 13.16802 | 106207.254 | 96.73 | | ^1B1u | 2 | 0.9714763 | 26.43521 | 213214.394 | 92.71 | | ^1B1u | 3 | 1.0056791 | 27.36592 | 220721.053 | 88.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1233366 | 3.35616 | 27069.265 | 99.54 | | ^3B1u | 2 | 0.9146205 | 24.88809 | 200735.997 | 97.99 | | ^3B1u | 3 | 0.9503524 | 25.86040 | 208578.234 | 97.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1665048 | 4.53083 | 36543.576 | 92.02 | | ^1B2g | 2 | 0.8585570 | 23.36252 | 188431.470 | 92.02 | | ^1B2g | 3 | 1.0002626 | 27.21853 | 219532.265 | 91.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1381233 | 3.75853 | 30314.552 | 98.14 | | ^3B2g | 2 | 0.8390127 | 22.83070 | 184142.010 | 97.08 | | ^3B2g | 3 | 0.9850759 | 26.80528 | 216199.175 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1665048 | 4.53083 | 36543.576 | 92.02 | | ^1B3g | 2 | 0.8585570 | 23.36252 | 188431.470 | 92.02 | | ^1B3g | 3 | 1.0002626 | 27.21853 | 219532.265 | 91.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1381233 | 3.75853 | 30314.552 | 98.14 | | ^3B3g | 2 | 0.8390127 | 22.83070 | 184142.010 | 97.08 | | ^3B3g | 3 | 0.9850759 | 26.80528 | 216199.175 | 96.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9703345 | 26.40414 | 212963.798 | 92.94 | | ^1Au | 2 | 0.9714760 | 26.43521 | 213214.324 | 92.71 | | ^1Au | 3 | 1.1822800 | 32.17147 | 259480.462 | 91.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9503482 | 25.86029 | 208577.325 | 97.33 | | ^3Au | 2 | 0.9707709 | 26.41602 | 213059.582 | 96.89 | | ^3Au | 3 | 1.1644247 | 31.68561 | 255561.683 | 96.16 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3924423196 2 ^1Ag -198.2563083774 3 ^1Ag -198.2455558043 1 ^3Ag -198.4609808288 2 ^3Ag -198.3265572629 3 ^3Ag -198.2878468236 1 ^1B3u -199.2012084598 2 ^1B3u -198.3810873431 3 ^1B3u -198.3537132005 1 ^3B3u -199.2394154404 2 ^3B3u -198.4008915788 3 ^3B3u -198.3792890547 1 ^1B2u -199.2012084598 2 ^1B2u -198.3810873431 3 ^1B2u -198.3537132005 1 ^3B2u -199.2394154404 2 ^3B2u -198.4008915788 3 ^3B2u -198.3792890547 1 ^1B1g -198.2668187371 2 ^1B1g -198.2654369568 3 ^1B1g -198.1797329024 1 ^3B1g -198.2878471212 2 ^3B1g -198.2669124997 3 ^3B1g -198.1980028006 1 ^1B1u -198.8157998682 2 ^1B1u -198.3282394625 3 ^1B1u -198.2940366064 1 ^3B1u -199.1763790816 2 ^3B1u -198.3850952216 3 ^3B1u -198.3493633608 1 ^1B2g -199.1332109428 2 ^1B2g -198.4411587702 3 ^1B2g -198.2994531221 1 ^3B2g -199.1615924645 2 ^3B2g -198.4607029921 3 ^3B2g -198.3146397991 1 ^1B3g -199.1332109428 2 ^1B3g -198.4411587702 3 ^1B3g -198.2994531221 1 ^3B3g -199.1615924645 2 ^3B3g -198.4607029921 3 ^3B3g -198.3146397991 1 ^1Au -198.3293812582 2 ^1Au -198.3282397772 3 ^1Au -198.1174357418 1 ^3Au -198.3493675000 2 ^3Au -198.3289448345 3 ^3Au -198.1352910129 Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2997157293 Total CCSD energy: -199.2901581459 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3206129 | 8.72432 | 70366.402 | 0.14 | | ^1Ag | 2 | 0.6942170 | 18.89061 | 152363.026 | 20.57 | | ^1Ag | 3 | 0.8593291 | 23.38353 | 188600.935 | 6.38 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8262550 | 22.48354 | 181342.010 | 97.50 | | ^3Ag | 2 | 0.9746395 | 26.52129 | 213908.640 | 98.52 | | ^3Ag | 3 | 1.0218521 | 27.80601 | 224270.615 | 98.18 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0894321 | 2.43357 | 19628.070 | 88.57 | | ^1B3u | 2 | 0.6985981 | 19.00982 | 153324.569 | 10.55 | | ^1B3u | 3 | 0.9516925 | 25.89687 | 208872.368 | 94.77 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0558301 | 1.51921 | 12253.290 | 97.65 | | ^3B3u | 2 | 0.6312768 | 17.17792 | 138549.239 | 22.39 | | ^3B3u | 3 | 0.9047117 | 24.61846 | 198561.267 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0894321 | 2.43357 | 19628.070 | 88.57 | | ^1B2u | 2 | 0.6985981 | 19.00982 | 153324.569 | 10.55 | | ^1B2u | 3 | 0.9516925 | 25.89687 | 208872.368 | 94.77 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0558301 | 1.51921 | 12253.290 | 97.65 | | ^3B2u | 2 | 0.6312768 | 17.17792 | 138549.239 | 22.39 | | ^3B2u | 3 | 0.9047117 | 24.61846 | 198561.267 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3173265 | 8.63489 | 69645.109 | 0.05 | | ^1B1g | 2 | 0.8086921 | 22.00563 | 177487.396 | 0.40 | | ^1B1g | 3 | 1.0586124 | 28.80631 | 232338.555 | 93.97 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3122665 | 8.49720 | 68534.583 | 0.18 | | ^3B1g | 2 | 0.7262887 | 19.76332 | 159401.939 | 1.05 | | ^3B1g | 3 | 1.0251438 | 27.89558 | 224993.059 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4823207 | 13.12462 | 105857.166 | 93.62 | | ^1B1u | 2 | 0.7944086 | 21.61696 | 174352.540 | 0.47 | | ^1B1u | 3 | 0.8276564 | 22.52168 | 181649.579 | 9.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1056261 | 2.87423 | 23182.241 | 99.51 | | ^3B1u | 2 | 0.3300711 | 8.98169 | 72442.236 | 0.21 | | ^3B1u | 3 | 0.3313531 | 9.01658 | 72723.609 | 0.32 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1436786 | 3.90969 | 31533.804 | 82.67 | | ^1B2g | 2 | 0.6432556 | 17.50388 | 141178.293 | 16.91 | | ^1B2g | 3 | 0.8904215 | 24.22960 | 195424.929 | 93.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1271256 | 3.45926 | 27900.846 | 96.51 | | ^3B2g | 2 | 0.5646060 | 15.36371 | 123916.696 | 33.71 | | ^3B2g | 3 | 0.8624156 | 23.46752 | 189278.343 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1436786 | 3.90969 | 31533.804 | 82.67 | | ^1B3g | 2 | 0.6432556 | 17.50388 | 141178.293 | 16.91 | | ^1B3g | 3 | 0.8904215 | 24.22960 | 195424.929 | 93.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1271256 | 3.45926 | 27900.846 | 96.51 | | ^3B3g | 2 | 0.5646060 | 15.36371 | 123916.696 | 33.71 | | ^3B3g | 3 | 0.8624156 | 23.46752 | 189278.343 | 98.06 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3282571 | 8.93233 | 72044.104 | 0.05 | | ^1Au | 2 | 0.7944086 | 21.61696 | 174352.540 | 0.47 | | ^1Au | 3 | 0.9977429 | 27.14997 | 218979.263 | 94.68 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3300712 | 8.98169 | 72442.255 | 0.21 | | ^3Au | 2 | 0.7086236 | 19.28263 | 155524.894 | 1.11 | | ^3Au | 3 | 0.9712987 | 26.43038 | 213175.418 | 98.36 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9695452237 2 ^1Ag -198.5959411109 3 ^1Ag -198.4308290475 1 ^3Ag -198.4639031449 2 ^3Ag -198.3155186605 3 ^3Ag -198.2683060272 1 ^1B3u -199.2007260775 2 ^1B3u -198.5915599990 3 ^1B3u -198.3384656052 1 ^3B3u -199.2343280490 2 ^3B3u -198.6588813569 3 ^3B3u -198.3854464386 1 ^1B2u -199.2007260775 2 ^1B2u -198.5915599990 3 ^1B2u -198.3384656052 1 ^3B2u -199.2343280490 2 ^3B2u -198.6588813569 3 ^3B2u -198.3854464386 1 ^1B1g -198.9728316758 2 ^1B1g -198.4814660608 3 ^1B1g -198.2315457864 1 ^3B1g -198.9778916042 2 ^3B1g -198.5638694674 3 ^3B1g -198.2650143302 1 ^1B1u -198.8078374026 2 ^1B1u -198.4957495155 3 ^1B1u -198.4625017563 1 ^3B1u -199.1845320809 2 ^3B1u -198.9600870270 3 ^3B1u -198.9588050004 1 ^1B2g -199.1464795627 2 ^1B2g -198.6469025050 3 ^1B2g -198.3997366446 1 ^3B2g -199.1630325372 2 ^3B2g -198.7255521321 3 ^3B2g -198.4277425498 1 ^1B3g -199.1464795627 2 ^1B3g -198.6469025050 3 ^1B3g -198.3997366446 1 ^3B3g -199.1630325372 2 ^3B3g -198.7255521321 3 ^3B3g -198.4277425498 1 ^1Au -198.9619010529 2 ^1Au -198.4957495154 3 ^1Au -198.2924152019 1 ^3Au -198.9600869433 2 ^3Au -198.5815345828 3 ^3Au -198.3188594658 Total SCF energy: -198.7025089345 Total RSTAR energy: -199.2901581459 Total CC3 energy: -199.3163903069 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1860915 | 5.06381 | 40842.365 | 0.06 | | ^1Ag | 2 | 0.1913821 | 5.20777 | 42003.519 | 0.09 | | ^1Ag | 3 | 0.6784497 | 18.46155 | 148902.492 | 2.66 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8230286 | 22.39575 | 180633.888 | 96.45 | | ^3Ag | 2 | 0.9706217 | 26.41196 | 213026.829 | 97.23 | | ^3Ag | 3 | 0.9995274 | 27.19852 | 219370.898 | 12.12 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0836344 | 2.27581 | 18355.625 | 83.27 | | ^1B3u | 2 | 0.5681467 | 15.46006 | 124693.795 | 13.85 | | ^1B3u | 3 | 0.9464813 | 25.75507 | 207728.628 | 88.33 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0555818 | 1.51246 | 12198.787 | 96.56 | | ^3B3u | 2 | 0.4965255 | 13.51115 | 108974.741 | 27.23 | | ^3B3u | 3 | 0.8968354 | 24.40413 | 196832.621 | 96.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0836344 | 2.27581 | 18355.625 | 83.27 | | ^1B2u | 2 | 0.5681467 | 15.46006 | 124693.795 | 13.85 | | ^1B2u | 3 | 0.9464813 | 25.75507 | 207728.628 | 88.33 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0555818 | 1.51246 | 12198.787 | 96.56 | | ^3B2u | 2 | 0.4965255 | 13.51115 | 108974.741 | 27.23 | | ^3B2u | 3 | 0.8968354 | 24.40413 | 196832.621 | 96.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.1860918 | 5.06382 | 40842.439 | 0.03 | | ^1B1g | 2 | 0.5749509 | 15.64521 | 126187.146 | 0.08 | | ^1B1g | 3 | 1.0087863 | 27.45047 | 221403.009 | 0.23 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1783857 | 4.85412 | 39151.138 | 0.12 | | ^3B1g | 2 | 0.4954650 | 13.48229 | 108742.003 | 0.25 | | ^3B1g | 3 | 0.9975766 | 27.14544 | 218942.761 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.4597557 | 12.51059 | 100904.701 | 89.42 | | ^1B1u | 2 | 0.5576646 | 15.17483 | 122393.239 | 0.08 | | ^1B1u | 3 | 0.6272350 | 17.06793 | 137662.165 | 7.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1180682 | 3.21280 | 25912.974 | 99.45 | | ^3B1u | 2 | 0.2018359 | 5.49223 | 44297.858 | 0.14 | | ^3B1u | 3 | 0.2033591 | 5.53368 | 44632.152 | 0.66 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1264597 | 3.44114 | 27754.690 | 72.41 | | ^1B2g | 2 | 0.5227647 | 14.22515 | 114733.591 | 24.57 | | ^1B2g | 3 | 0.8862621 | 24.11642 | 194512.046 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1182906 | 3.21885 | 25961.791 | 93.70 | | ^3B2g | 2 | 0.4364472 | 11.87633 | 95789.090 | 45.94 | | ^3B2g | 3 | 0.8583353 | 23.35649 | 188382.811 | 96.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1264597 | 3.44114 | 27754.690 | 72.41 | | ^1B3g | 2 | 0.5227647 | 14.22515 | 114733.591 | 24.57 | | ^1B3g | 3 | 0.8862621 | 24.11642 | 194512.046 | 89.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1182906 | 3.21885 | 25961.791 | 93.70 | | ^3B3g | 2 | 0.4364472 | 11.87633 | 95789.090 | 45.94 | | ^3B3g | 3 | 0.8583353 | 23.35649 | 188382.811 | 96.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1999510 | 5.44094 | 43884.178 | 0.03 | | ^1Au | 2 | 0.5576627 | 15.17477 | 122392.815 | 0.08 | | ^1Au | 3 | 0.9945002 | 27.06173 | 218267.566 | 91.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2018356 | 5.49223 | 44297.796 | 0.14 | | ^3Au | 2 | 0.4723937 | 12.85449 | 103678.425 | 0.24 | | ^3Au | 3 | 0.9646601 | 26.24974 | 211718.418 | 63.98 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1302987963 2 ^1Ag -199.1250081909 3 ^1Ag -198.6379406287 1 ^3Ag -198.4933617473 2 ^3Ag -198.3457686470 3 ^3Ag -198.3168629401 1 ^1B3u -199.2327559270 2 ^1B3u -198.7482435663 3 ^1B3u -198.3699090288 1 ^3B3u -199.2608085417 2 ^3B3u -198.8198648485 3 ^3B3u -198.4195548898 1 ^1B2u -199.2327559270 2 ^1B2u -198.7482435663 3 ^1B2u -198.3699090288 1 ^3B2u -199.2608085417 2 ^3B2u -198.8198648485 3 ^3B2u -198.4195548898 1 ^1B1g -199.1302984586 2 ^1B1g -198.7414393603 3 ^1B1g -198.3076039609 1 ^3B1g -199.1380045957 2 ^3B1g -198.8209252811 3 ^3B1g -198.3188136786 1 ^1B1u -198.8566346548 2 ^1B1u -198.7587256712 3 ^1B1u -198.6891553251 1 ^3B1u -199.1983221089 2 ^3B1u -199.1145544110 3 ^3B1u -199.1130312567 1 ^1B2g -199.1899306327 2 ^1B2g -198.7936255954 3 ^1B2g -198.4301282045 1 ^3B2g -199.1980996816 2 ^3B2g -198.8799430971 3 ^3B2g -198.4580550557 1 ^1B3g -199.1899306327 2 ^1B3g -198.7936255954 3 ^1B3g -198.4301282045 1 ^3B3g -199.1980996816 2 ^3B3g -198.8799430971 3 ^3B3g -198.4580550557 1 ^1Au -199.1164392783 2 ^1Au -198.7587276033 3 ^1Au -198.3218900915 1 ^3Au -199.1145546964 2 ^3Au -198.8439966400 3 ^3Au -198.3517302045 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30048.127 6092.800 Date and time (Linux) : Wed Oct 9 12:01:33 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 20 minutes 49 seconds Total wall time used in DALTON: 1 hour 41 minutes 33 seconds Date and time (Linux) : Wed Oct 9 12:01:33 2019 Host name : nazare087.cluster