************************************************************************ *************** 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 10:10:29 2019 Host name : nazare090.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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 1.40000000 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 1.4000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 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: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.854771 0.000000 1.000000 0.000000 IC 20.854771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24233.26 MHz ( 0.808334 cm-1) @ Nuclear repulsion energy : 28.928571428571 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: 0.14 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 -26.385084 -1.755111 -0.795361 Huckel EHT eigenvalues for symmetry : 2 -0.791828 Huckel EHT eigenvalues for symmetry : 3 -0.791828 Huckel EHT eigenvalues for symmetry : 5 -26.384489 -1.469612 -0.580743 Huckel EHT eigenvalues for symmetry : 6 -0.668172 Huckel EHT eigenvalues for symmetry : 7 -0.668172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:10:29 2019 Host name : nazare090.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 -198.637869007 1.75D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002176 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.735918438 3.67D-01 -9.80D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000994 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.740446948 7.57D-02 -4.53D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002268 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.740891668 2.50D-02 -4.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001659 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.740924073 5.83D-03 -3.24D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001861 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.740925739 5.57D-04 -1.67D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001812 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.740925757 5.49D-05 -1.83D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001815 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.740925758 4.36D-06 -2.09D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001815 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.740925758 4.89D-07 -1.76D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.740925757610 4.89D-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 -26.43466732 -1.73354071 -0.72468845 0.68222027 0.96764026 2.11328085 2.23599936 3.20766408 3.83022187 6.96693211 7.20305187 8.70996402 8.89432590 9.40455018 13.30384374 22.02091935 2 B3u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408 7.32409371 8.65293717 8.85945058 3 B2u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408 7.32409371 8.65293717 8.85945058 4 B1g 2.11328085 7.20305187 8.70996402 5 B1u -26.43446036 -1.51437268 0.04361717 0.76994040 1.20408238 2.30017433 3.19418585 3.42082343 5.00682033 7.37936910 7.97454668 8.83512318 9.09791366 10.97578065 14.41935171 22.26424630 6 B2g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953 7.60488379 8.99993154 9.29706239 7 B3g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953 7.60488379 8.99993154 9.29706239 8 Au 2.30017433 7.37936910 8.83512318 E(LUMO) : 0.04361717 au (symmetry 5) - E(HOMO) : -0.67746039 au (symmetry 7) ------------------------------------------ gap : 0.72107755 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.164 0.032 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.740925757610 @ Nuclear repulsion: 28.928571428571 @ Electronic energy: -227.669497186181 @ Final gradient norm: 0.000000488774 Date and time (Linux) : Wed Oct 9 10:10:29 2019 Host name : nazare090.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 -0.0030 0.0044 0.0342 0.0015 0.0000 0.0729 2 F :s -0.0121 0.6656 0.1567 -0.2189 0.0444 0.0000 0.4775 3 F :s 0.0039 0.0033 -0.0052 -0.5084 0.1132 -0.0000 -0.0262 4 F :s 0.0013 -0.0287 0.0698 2.0687 -0.2378 0.0000 -0.1771 5 F :pz -0.0016 -0.0654 0.6181 -0.0487 -0.0982 0.0000 -0.3944 6 F :pz 0.0005 -0.0185 0.0365 -0.1394 -1.0701 -0.0000 -0.0285 7 F :pz 0.0005 0.0108 0.0010 0.2192 0.9778 -0.0000 0.3443 8 F :dxx 0.0009 0.0002 0.0006 -0.0506 0.0086 0.0051 -0.0025 9 F :dyy 0.0009 0.0002 0.0006 -0.0506 0.0086 -0.0051 -0.0025 10 F :dzz 0.0008 0.0015 -0.0037 -0.0526 0.0148 0.0000 -0.0179 11 F :dxx 0.0016 0.0005 -0.0003 -0.3589 0.0611 -0.3498 0.1335 12 F :dyy 0.0016 0.0005 -0.0003 -0.3589 0.0611 0.3498 0.1335 13 F :dzz 0.0015 0.0092 -0.0234 -0.3778 0.1517 -0.0000 -0.3814 14 F :fxxz 0.0001 0.0017 -0.0033 0.0128 0.0697 0.0052 0.0057 15 F :fyyz 0.0001 0.0017 -0.0033 0.0128 0.0697 -0.0052 0.0057 16 F :fzzz 0.0001 0.0000 0.0002 0.0109 0.0696 -0.0000 0.0028 Orbital 8 9 10 11 12 13 1 F :s -0.6382 0.0954 0.1592 -0.0000 0.0000 0.0547 2 F :s -2.9310 0.3612 0.5654 -0.0000 0.0000 0.2108 3 F :s 0.9675 -0.0851 -0.2186 0.0000 -0.0000 -0.0991 4 F :s -0.7321 0.0358 0.0315 -0.0000 -0.0000 0.0302 5 F :pz 0.0825 2.4342 -0.2706 -0.0000 0.0000 -0.1451 6 F :pz -0.1568 -3.9633 0.8180 -0.0000 0.0000 2.4423 7 F :pz 0.0657 -0.0966 -0.0996 0.0000 -0.0000 -0.3644 8 F :dxx 0.1368 -0.0164 -0.0511 -0.0148 0.4077 0.1704 9 F :dyy 0.1368 -0.0164 -0.0511 0.0148 -0.4077 0.1704 10 F :dzz 0.1368 -0.0135 -0.0253 0.0000 0.0000 -0.3965 11 F :dxx 0.8428 0.0135 -0.1051 -0.0040 -0.1962 -0.1731 12 F :dyy 0.8428 0.0135 -0.1051 0.0040 0.1962 -0.1731 13 F :dzz 0.6536 -0.1783 -0.1206 0.0000 -0.0000 0.1621 14 F :fxxz 0.0056 0.2811 0.1896 -0.3519 -0.0162 -0.3690 15 F :fyyz 0.0056 0.2811 0.1896 0.3519 0.0162 -0.3690 16 F :fzzz 0.0061 0.2722 -0.2607 0.0000 -0.0000 -0.3716 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555 2 F :px 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104 3 F :px -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546 4 F :dxz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042 5 F :dxz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583 6 F :fxxx -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134 7 F :fxyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134 8 F :fxzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820 Orbital 8 1 F :px 0.0507 2 F :px 3.2121 3 F :px -0.4211 4 F :dxz -0.0641 5 F :dxz 0.0462 6 F :fxxx -0.5299 7 F :fxyy -0.5299 8 F :fxzz -0.5810 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555 2 F :py 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104 3 F :py -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546 4 F :dyz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042 5 F :dyz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583 6 F :fxxy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134 7 F :fyyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134 8 F :fyzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820 Orbital 8 1 F :py 0.0507 2 F :py 3.2121 3 F :py -0.4211 4 F :dyz -0.0641 5 F :dyz 0.0462 6 F :fxxy -0.5299 7 F :fyyy -0.5299 8 F :fyzz -0.5810 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0101 0.0297 0.8155 2 F :dxy 0.6997 0.0080 -0.3924 3 F :fxyz -0.0104 0.7037 -0.0324 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0009 0.0021 0.0472 -0.0843 -0.0000 -0.1386 2 F :s -0.0121 0.7202 -0.1925 -0.0353 -0.5030 -0.0000 -0.4954 3 F :s 0.0040 0.0044 -0.0095 -0.2884 -0.6426 0.0000 -0.2466 4 F :s 0.0004 0.0112 -0.1708 0.8077 4.4925 0.0000 2.7236 5 F :pz -0.0016 0.0812 0.7313 -0.2621 0.0436 0.0000 -0.9511 6 F :pz 0.0008 -0.0058 -0.0524 -0.6328 0.5532 -0.0000 1.4927 7 F :pz 0.0009 -0.0139 0.2700 1.0422 -1.9496 -0.0000 -1.2057 8 F :dxx 0.0009 0.0012 -0.0026 -0.0340 -0.0449 0.0011 -0.0090 9 F :dyy 0.0009 0.0012 -0.0026 -0.0340 -0.0449 -0.0011 -0.0090 10 F :dzz 0.0008 -0.0005 0.0008 -0.0268 -0.0578 0.0000 -0.0013 11 F :dxx 0.0018 0.0025 -0.0061 -0.1835 -0.4949 -0.3604 -0.4731 12 F :dyy 0.0018 0.0025 -0.0061 -0.1835 -0.4949 0.3604 -0.4731 13 F :dzz 0.0016 -0.0013 0.0022 -0.2340 -0.4857 0.0000 0.3220 14 F :fxxz 0.0000 -0.0000 0.0045 0.0418 -0.0359 -0.0024 -0.1117 15 F :fyyz 0.0000 -0.0000 0.0045 0.0418 -0.0359 0.0024 -0.1117 16 F :fzzz 0.0000 0.0006 0.0050 0.0435 -0.0360 0.0000 -0.0997 Orbital 8 9 10 11 12 1 F :s -0.5994 -0.1561 0.0000 0.0599 -0.0000 2 F :s -2.7649 -0.7948 -0.0000 0.0836 -0.0000 3 F :s 1.0857 0.2281 0.0000 -0.0190 0.0000 4 F :s -2.0327 -0.3479 -0.0000 -0.4198 0.0000 5 F :pz -0.6392 2.3873 -0.0000 0.4456 0.0000 6 F :pz 0.9375 -4.0215 0.0000 0.4794 -0.0000 7 F :pz 0.6200 -0.3253 0.0000 -0.0936 -0.0000 8 F :dxx 0.1445 0.0149 0.0256 -0.1052 0.4107 9 F :dyy 0.1445 0.0149 -0.0256 -0.1052 -0.4107 10 F :dzz 0.1315 0.0382 0.0000 0.1969 -0.0000 11 F :dxx 0.9308 0.1386 -0.0044 0.1057 -0.2135 12 F :dyy 0.9308 0.1386 0.0044 0.1057 0.2135 13 F :dzz 0.8089 0.5809 0.0000 0.0130 -0.0000 14 F :fxxz -0.0701 0.2081 -0.3541 0.0645 0.0257 15 F :fyyz -0.0701 0.2081 0.3541 0.0645 -0.0257 16 F :fzzz -0.0697 0.3052 -0.0000 -0.2977 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033 2 F :px -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556 3 F :px 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280 4 F :dxz -0.0002 0.0060 0.0091 0.0005 -0.0000 -0.2106 -0.3599 5 F :dxz 0.0016 0.0142 0.8050 -0.0176 0.0000 0.0290 0.2102 6 F :fxxx 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216 7 F :fxyy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216 8 F :fxzz 0.0013 0.0649 -0.0029 -0.3120 0.0000 0.4958 -0.4996 Orbital 8 1 F :px 0.1020 2 F :px -1.5479 3 F :px 0.0905 4 F :dxz -0.7356 5 F :dxz 0.5155 6 F :fxxx 0.2827 7 F :fxyy 0.2827 8 F :fxzz 0.0777 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033 2 F :py -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556 3 F :py 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280 4 F :dyz -0.0002 0.0060 0.0091 0.0005 0.0000 -0.2106 -0.3599 5 F :dyz 0.0016 0.0142 0.8050 -0.0176 -0.0000 0.0290 0.2102 6 F :fxxy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216 7 F :fyyy 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216 8 F :fyzz 0.0013 0.0649 -0.0029 -0.3120 -0.0000 0.4958 -0.4996 Orbital 8 1 F :py 0.1020 2 F :py -1.5479 3 F :py 0.0905 4 F :dyz -0.7356 5 F :dyz 0.5155 6 F :fxxy 0.2827 7 F :fyyy 0.2827 8 F :fyzz 0.0777 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0022 -0.0511 -0.8214 2 F :dxy 0.7209 0.0087 0.4271 3 F :fxyz 0.0048 0.7081 -0.0513 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 10:10:29 2019 Host name : nazare090.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 : -199.3065055426274057 Iter. 1: Coupled cluster CC2 energy : -199.3064881694579071 Iter. 2: Coupled cluster CC2 energy : -199.3142570449988682 Iter. 3: Coupled cluster CC2 energy : -199.3158062673183792 Iter. 4: Coupled cluster CC2 energy : -199.3157461370612111 Iter. 5: Coupled cluster CC2 energy : -199.3157356433159180 Iter. 6: Coupled cluster CC2 energy : -199.3157455259129449 Iter. 7: Coupled cluster CC2 energy : -199.3157455058631626 Iter. 8: Coupled cluster CC2 energy : -199.3157453531462124 Iter. 9: Coupled cluster CC2 energy : -199.3157453558268628 CC2 energy converged to within 0.10D-07 is -199.315745355827 Final 2-norm of the CC vector function: 1.02112075D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7409257576 Total MP2 energy: -199.3065055426 Total CC2 energy: -199.3157453558 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9558985094 26.0113216038 2 1.0737481891 29.2181745182 3 1.0969271639 29.8489065082 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.359846846471441 @@ 1 2 -198.241997166734023 @@ 1 3 -198.218818191890620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8200 % Double Excitation Contribution : 10.1800 % ||T1||/||T2|| : 2.9704 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 | | 0.919910 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.167005 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.181190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.189547 Printed all double excitations greater than 0.063812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6003 % Double Excitation Contribution : 4.3997 % ||T1||/||T2|| : 4.6614 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 | | 0.909286 | | 2 2 | 1 1 | 40 | | -0.208601 | | 3 3 | 1 1 | 47 | | -0.208601 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.070644 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.074300 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.053861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195551 Printed all double excitations greater than 0.041951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9179 % Double Excitation Contribution : 9.0821 % ||T1||/||T2|| : 3.1640 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 | | 0.343451 | | 2 2 | 1 1 | 40 | | 0.484202 | | 3 3 | 1 1 | 47 | | 0.484202 | | 6 6 | 1 1 | 82 | | -0.392944 | | 7 7 | 1 1 | 89 | | -0.392944 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.096385 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.096385 | | 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.138255 | | 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.138255 | | 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.070698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060273 -------------------------- 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 0.8721702497 23.7329597618 2 0.9982886968 27.1648172819 3 1.0480056343 28.5176839704 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.443575106100582 @@ 1 2 -198.317456658998594 @@ 1 3 -198.267739721480723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6240 % Double Excitation Contribution (+/-): 0.2589 % / 1.1171 % ||T1||/||T2|| : 8.4661 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 | | 0.965837 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.052776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198619 Printed all double excitations greater than 0.023461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0210 % Double Excitation Contribution (+/-): 0.4392 % / 0.5398 % ||T1||/||T2|| : 10.0570 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 | | 0.326059 | | 2 2 | 1 1 | 40 | | 0.552524 | | 3 3 | 1 1 | 47 | | 0.552518 | | 6 6 | 1 1 | 82 | | 0.345849 | | 7 7 | 1 1 | 89 | | 0.345852 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.030589 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.030587 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.034543 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.034541 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.020180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4272 % Double Excitation Contribution (+/-): 0.5753 % / 0.9975 % ||T1||/||T2|| : 7.9108 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 | | -0.651450 | | 3 3 | 1 1 | 47 | | 0.651441 | | 6 6 | 1 1 | 82 | | -0.257744 | | 7 7 | 1 1 | 89 | | 0.257738 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.044786 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.044788 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.049918 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.049915 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.030391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025082 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468162302 3.9950728476 2 0.9356617908 25.4606524803 3 0.9660173985 26.2866705844 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.168929125648816 @@ 2 2 -198.380083565018339 @@ 2 3 -198.349727957316048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0302 % Double Excitation Contribution : 4.9698 % ||T1||/||T2|| : 4.3728 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 | | 0.968128 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159677 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.048580 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.045841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194967 Printed all double excitations greater than 0.044586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7069 % Double Excitation Contribution : 7.2931 % ||T1||/||T2|| : 3.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.955291 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.055184 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.153494 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.057196 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.098251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2482 % Double Excitation Contribution : 6.7518 % ||T1||/||T2|| : 3.7163 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 | | 0.957938 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.054506 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.061464 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.052194 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.178226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193130 Printed all double excitations greater than 0.051969 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 22 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1025004798 2.7891799362 2 0.9105011370 24.7759962624 3 0.9453256598 25.7236197314 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.213244876075777 @@ 2 2 -198.405244218832877 @@ 2 3 -198.370419696060878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6624 % Double Excitation Contribution (+/-): 0.2970 % / 1.0406 % ||T1||/||T2|| : 8.5884 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 | | 0.984648 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.066947 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4930 % Double Excitation Contribution (+/-): 0.5128 % / 0.9942 % ||T1||/||T2|| : 8.0843 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 | | 0.491585 | | 5 6 | 2 1 | 53 | | 0.852880 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.047818 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048567 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9137 % Double Excitation Contribution (+/-): 1.6505 % / 2.4359 % ||T1||/||T2|| : 4.8448 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 | | 0.852299 | | 5 6 | 2 1 | 53 | | -0.460150 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.090688 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.063150 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.065939 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.102757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040429 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468162302 3.9950728476 2 0.9356617908 25.4606524803 3 0.9660173985 26.2866705844 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.168929125648816 @@ 3 2 -198.380083565018339 @@ 3 3 -198.349727957316048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0302 % Double Excitation Contribution : 4.9698 % ||T1||/||T2|| : 4.3728 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 | | 0.968128 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159677 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.045841 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.048580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.194967 Printed all double excitations greater than 0.044586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7069 % Double Excitation Contribution : 7.2931 % ||T1||/||T2|| : 3.5653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.955291 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.153494 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.055184 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.098251 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.057196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2482 % Double Excitation Contribution : 6.7518 % ||T1||/||T2|| : 3.7163 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 | | 0.957938 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.054506 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.178226 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.052194 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.061464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193130 Printed all double excitations greater than 0.051969 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1025004798 2.7891799362 2 0.9105011370 24.7759962624 3 0.9453256598 25.7236197314 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.213244876075805 @@ 3 2 -198.405244218832905 @@ 3 3 -198.370419696060878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6624 % Double Excitation Contribution (+/-): 0.2970 % / 1.0406 % ||T1||/||T2|| : 8.5884 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 | | 0.984648 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.066947 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4930 % Double Excitation Contribution (+/-): 0.5128 % / 0.9942 % ||T1||/||T2|| : 8.0843 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 | | 0.491585 | | 5 7 | 2 1 | 56 | | 0.852880 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.047818 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048567 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198487 Printed all double excitations greater than 0.024552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9137 % Double Excitation Contribution (+/-): 1.6505 % / 2.4359 % ||T1||/||T2|| : 4.8448 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 | | 0.852299 | | 5 7 | 2 1 | 56 | | -0.460150 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.090688 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.063150 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.065939 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.102757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040429 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0769005182 29.3039537579 2 1.0787749506 29.3549596559 3 1.1209654599 30.5030218145 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.238844837580189 @@ 4 2 -198.236970405262042 @@ 4 3 -198.194779895960124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.3040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9563 % Double Excitation Contribution : 6.0437 % ||T1||/||T2|| : 3.9429 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 | | -0.681205 | | 3 2 | 1 1 | 10 | | 0.681205 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.125382 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.125382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193862 Printed all double excitations greater than 0.049168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0680 % Double Excitation Contribution : 6.9320 % ||T1||/||T2|| : 3.6641 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 | | 0.681682 | | 3 2 | 1 1 | 10 | | 0.681682 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.131831 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.131831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192943 Printed all double excitations greater than 0.052657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5302 % Double Excitation Contribution : 6.4698 % ||T1||/||T2|| : 3.8022 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 | | 0.682804 | | 7 6 | 1 1 | 30 | | -0.682804 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.113215 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.113215 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.069864 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.069864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193422 Printed all double excitations greater than 0.050871 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0480054525 28.5176790231 2 1.0768747953 29.3032538013 3 1.1096756487 30.1958104265 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.267739903291243 @@ 4 2 -198.238870560512822 @@ 4 3 -198.206069707078541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4273 % Double Excitation Contribution (+/-): 0.5753 % / 0.9974 % ||T1||/||T2|| : 7.9110 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 | | 0.651440 | | 3 2 | 1 1 | 10 | | 0.651440 | | 6 7 | 1 1 | 37 | | 0.257755 | | 7 6 | 1 1 | 30 | | 0.257755 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.044785 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.044785 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.049914 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.049914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4013 % Double Excitation Contribution (+/-): 0.9952 % / 1.6035 % ||T1||/||T2|| : 6.1222 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 | | 0.694016 | | 3 2 | 1 1 | 10 | | -0.694016 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.058124 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.058124 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.064068 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.064068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197384 Printed all double excitations greater than 0.032241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2942 % Double Excitation Contribution (+/-): 1.5390 % / 2.1667 % ||T1||/||T2|| : 5.0975 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 | | 0.221327 | | 3 2 | 1 1 | 10 | | 0.221327 | | 6 7 | 1 1 | 37 | | -0.656917 | | 7 6 | 1 1 | 30 | | -0.656917 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.049819 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.049819 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.057044 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.061468 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.057044 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.061468 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.052920 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.052920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196259 Printed all double excitations greater than 0.038501 ******************************************************************************* -------------------------- 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. 90 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5363115805 14.5937804724 2 0.9769581330 26.5843831149 3 1.0357869223 28.1851959026 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.779433775357830 @@ 5 2 -198.338787222796697 @@ 5 3 -198.279958433519852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8316 % Double Excitation Contribution : 3.1684 % ||T1||/||T2|| : 5.5282 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 | | 0.931884 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.084067 | | 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.046092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.196806 Printed all double excitations greater than 0.035600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3862 % Double Excitation Contribution : 5.6138 % ||T1||/||T2|| : 4.1004 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 | | -0.686044 | | 3 7 | 1 1 | 90 | | 0.686044 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.109426 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.109426 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.048220 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.048220 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.067919 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.067919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2865 % Double Excitation Contribution : 7.7135 % ||T1||/||T2|| : 3.4589 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 | | 0.565006 | | 3 7 | 1 1 | 90 | | 0.565006 | | 5 1 | 1 2 | 15 | | -0.291550 | | 5 1 | 2 3 | 30 | | -0.379234 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.117671 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.117671 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.085900 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.060851 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192132 Printed all double excitations greater than 0.055546 ******************************************************************************* -------------------------- 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. 90 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2154584099 5.8629215731 2 0.9170777586 24.9549552390 3 0.9536623276 25.9504720029 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.100286945926712 @@ 5 2 -198.398667597250324 @@ 5 3 -198.362083028224731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5297 % Double Excitation Contribution (+/-): 0.1205 % / 0.3499 % ||T1||/||T2|| : 14.5468 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 | | 0.986127 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.016414 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199529 Printed all double excitations greater than 0.013716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4356 % Double Excitation Contribution (+/-): 0.6731 % / 0.8913 % ||T1||/||T2|| : 7.9323 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 | | 0.672910 | | 3 7 | 1 1 | 90 | | 0.672910 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.048728 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.048728 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.042090 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.042090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.198429 Printed all double excitations greater than 0.025015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0090 % Double Excitation Contribution (+/-): 0.7755 % / 1.2154 % ||T1||/||T2|| : 7.0162 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 | | 0.695004 | | 3 7 | 1 1 | 90 | | -0.695004 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.052407 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.052407 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.048339 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.048339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530146263 6.8848782074 2 0.8578661317 23.3437249105 3 1.0371130431 28.2212814847 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.062730729511486 @@ 6 2 -198.457879224121967 @@ 6 3 -198.278632312736647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5677 % Double Excitation Contribution : 6.4323 % ||T1||/||T2|| : 3.8140 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 | | 0.961122 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.192258 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.051454 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9488 % Double Excitation Contribution : 6.0512 % ||T1||/||T2|| : 3.9403 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 | | 0.964772 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.154569 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066317 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.063495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193854 Printed all double excitations greater than 0.049198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4880 % Double Excitation Contribution : 7.5120 % ||T1||/||T2|| : 3.5088 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 | | 0.950091 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.079956 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.057256 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.168681 | | 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.058923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192341 Printed all double excitations greater than 0.054816 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2195530206 5.9743415986 2 0.8374010795 22.7868425128 3 1.0232242172 27.8433473082 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.096192335206354 @@ 6 2 -198.478344276301812 @@ 6 3 -198.292521138590615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4518 % Double Excitation Contribution (+/-): 0.2887 % / 1.2595 % ||T1||/||T2|| : 7.9743 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 | | 0.984062 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.078482 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025463 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8206 % Double Excitation Contribution (+/-): 0.8475 % / 1.3319 % ||T1||/||T2|| : 6.6996 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 | | 0.978314 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.073942 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.068845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9903 % Double Excitation Contribution (+/-): 1.1258 % / 1.8839 % ||T1||/||T2|| : 5.6768 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 | | 0.225606 | | 5 2 | 2 1 | 23 | | 0.951756 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.046158 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.081085 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.082534 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.036743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2530146263 6.8848782074 2 0.8578661317 23.3437249105 3 1.0371130431 28.2212814847 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.062730729511458 @@ 7 2 -198.457879224121996 @@ 7 3 -198.278632312736647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5677 % Double Excitation Contribution : 6.4323 % ||T1||/||T2|| : 3.8140 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 | | 0.961122 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.192258 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.051454 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.193461 Printed all double excitations greater than 0.050724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9488 % Double Excitation Contribution : 6.0512 % ||T1||/||T2|| : 3.9403 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 | | 0.964772 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.154569 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066317 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.063495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.193854 Printed all double excitations greater than 0.049198 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4880 % Double Excitation Contribution : 7.5120 % ||T1||/||T2|| : 3.5088 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 | | 0.950091 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.079956 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.057256 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.168681 | | 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.058923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192341 Printed all double excitations greater than 0.054816 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2195530206 5.9743415986 2 0.8374010795 22.7868425128 3 1.0232242172 27.8433473082 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.096192335206354 @@ 7 2 -198.478344276301812 @@ 7 3 -198.292521138590615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4518 % Double Excitation Contribution (+/-): 0.2887 % / 1.2595 % ||T1||/||T2|| : 7.9743 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 | | 0.984062 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.078482 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025463 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8206 % Double Excitation Contribution (+/-): 0.8475 % / 1.3319 % ||T1||/||T2|| : 6.6996 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 | | 0.978314 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.073942 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.068845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9903 % Double Excitation Contribution (+/-): 1.1258 % / 1.8839 % ||T1||/||T2|| : 5.6768 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 | | 0.225606 | | 5 3 | 2 1 | 26 | | 0.951756 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.046158 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.081085 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.082534 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.036743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.196967 Printed all double excitations greater than 0.034697 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9757856142 26.5524772545 2 0.9769589152 26.5844043988 3 1.2214600166 33.2376178095 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.339959741626927 @@ 8 2 -198.338786440629320 @@ 8 3 -198.094285339199871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.5525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5991 % Double Excitation Contribution : 5.4009 % ||T1||/||T2|| : 4.1852 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 | | -0.686405 | | 3 6 | 1 1 | 30 | | 0.686539 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.108786 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.108764 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.047154 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.047144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194524 Printed all double excitations greater than 0.046480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3861 % Double Excitation Contribution : 5.6139 % ||T1||/||T2|| : 4.1004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.686077 | | 3 6 | 1 1 | 30 | | 0.686010 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.109419 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.109428 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.048216 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.048219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.2376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7611 % Double Excitation Contribution : 7.2389 % ||T1||/||T2|| : 3.5797 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 | | -0.679889 | | 7 2 | 1 1 | 10 | | -0.680557 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.059372 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.059315 | | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.130996 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.130862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.192625 Printed all double excitations greater than 0.053810 ******************************************************************************* -------------------------- 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. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9536621493 25.9504671521 2 0.9762315780 26.5646125458 3 1.2056157542 32.8064734969 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.362083206491661 @@ 8 2 -198.339513777865051 @@ 8 3 -198.110129601633275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0091 % Double Excitation Contribution (+/-): 0.7755 % / 1.2155 % ||T1||/||T2|| : 7.0162 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 | | 0.695002 | | 3 6 | 1 1 | 30 | | 0.695006 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.052404 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.052404 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.048337 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.048337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197999 Printed all double excitations greater than 0.028220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7058 % Double Excitation Contribution (+/-): 0.8910 % / 1.4032 % ||T1||/||T2|| : 6.5259 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 | | 0.697678 | | 3 6 | 1 1 | 30 | | -0.697667 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.055306 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.055308 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.051092 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.051093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7136 % Double Excitation Contribution (+/-): 1.3279 % / 1.9585 % ||T1||/||T2|| : 5.4248 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 | | -0.693972 | | 7 2 | 1 1 | 10 | | -0.693787 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.062026 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.068111 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.062049 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.068136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036257 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 : -199.3157453558268628 Iter. 1: Coupled cluster CCSD energy : -199.2958066910402977 Iter. 2: Coupled cluster CCSD energy : -199.3053874804853933 Iter. 3: Coupled cluster CCSD energy : -199.3093105148942925 Iter. 4: Coupled cluster CCSD energy : -199.3096585544372488 Iter. 5: Coupled cluster CCSD energy : -199.3097381034849889 Iter. 6: Coupled cluster CCSD energy : -199.3097227304538706 Iter. 7: Coupled cluster CCSD energy : -199.3097155866179548 Iter. 8: Coupled cluster CCSD energy : -199.3097105686622683 Iter. 9: Coupled cluster CCSD energy : -199.3097097390608496 Iter. 10: Coupled cluster CCSD energy : -199.3097094131334188 Iter. 11: Coupled cluster CCSD energy : -199.3097092912113055 Iter. 12: Coupled cluster CCSD energy : -199.3097092885489019 CCSD energy converged to within 0.10D-07 is -199.309709288549 Final 2-norm of the CC vector function: 7.22722879D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7409257576 Total RSTAR energy: -199.3157453558 Total CCSD energy: -199.3097092885 +--------------------------------------------+ ! 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 0.4438287202 12.0771938294 2 0.8263554762 22.4862763562 3 0.9934144050 27.0321810553 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.865880568324371 @@ 1 2 -198.483353812372712 @@ 1 3 -198.316294883505975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3203 % Double Excitation Contribution : 99.6797 % ||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 2 | 1 1 | 40 | | -0.014735 | | 3 3 | 1 1 | 47 | | -0.014735 | | 5 5 | 1 2 | 68 | | -0.040835 | | 6 6 | 1 1 | 82 | | 0.021388 | | 7 7 | 1 1 | 89 | | 0.021388 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.582505 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.582505 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.367610 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.367610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.011319 Printed all double excitations greater than 0.199679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8401 % Double Excitation Contribution : 54.1599 % ||T1||/||T2|| : 0.9200 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 | | 0.657806 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.638872 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.160890 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.160890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.135411 Printed all double excitations greater than 0.147187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.3720 % Double Excitation Contribution : 69.6280 % ||T1||/||T2|| : 0.6605 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 | | -0.304337 | | 1 1 | 2 3 | 28 | | 0.138188 | | 2 2 | 1 1 | 40 | | 0.126069 | | 3 3 | 1 1 | 47 | | 0.126069 | | 5 5 | 1 2 | 68 | | -0.393456 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.227713 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.227713 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.451138 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.358604 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.358604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.110222 Printed all double excitations greater than 0.166887 -------------------------- 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 0.8603149284 23.4103600593 2 0.9924106004 27.0048661403 3 1.0474785828 28.5033421685 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.449394360109125 @@ 1 2 -198.317298688194427 @@ 1 3 -198.262230705741104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9889 % Double Excitation Contribution (+/-): 0.2006 % / 1.8105 % ||T1||/||T2|| : 6.9803 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 | | 0.963340 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.075727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028362 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8593 % Double Excitation Contribution (+/-): 0.3302 % / 0.8105 % ||T1||/||T2|| : 9.3095 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 | | 0.360571 | | 2 2 | 1 1 | 40 | | 0.522217 | | 3 3 | 1 1 | 47 | | 0.522217 | | 6 6 | 1 1 | 82 | | 0.374888 | | 7 7 | 1 1 | 89 | | 0.374888 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.021847 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.024206 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.021847 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.024206 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.034338 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.034338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198856 Printed all double excitations greater than 0.021361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6699 % Double Excitation Contribution (+/-): 0.2479 % / 1.0822 % ||T1||/||T2|| : 8.6128 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 | | -0.598533 | | 3 3 | 1 1 | 47 | | 0.598531 | | 6 6 | 1 1 | 82 | | -0.365555 | | 7 7 | 1 1 | 89 | | 0.365554 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.024823 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.026304 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.024823 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026304 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.043961 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.043961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023066 ******************************************************************************* -------------------------- 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 0.1411637345 3.8412606151 2 0.8513025026 23.1651194769 3 0.9504844613 25.8639978633 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.168545554083181 @@ 2 2 -198.458406785956385 @@ 2 3 -198.359224827203690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2091 % Double Excitation Contribution : 7.7909 % ||T1||/||T2|| : 3.4403 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 | | 0.953261 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.231025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3197 % Double Excitation Contribution : 92.6803 % ||T1||/||T2|| : 0.2810 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 | | -0.104988 | | 1 2 | 4 1 | 25 | | -0.055152 | | 5 6 | 1 1 | 52 | | 0.209701 | | 5 6 | 2 1 | 53 | | -0.106354 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.917867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.054110 Printed all double excitations greater than 0.192541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8555 % Double Excitation Contribution : 5.1445 % ||T1||/||T2|| : 4.2940 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 | | 0.383558 | | 5 6 | 2 1 | 53 | | 0.887754 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056260 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.094842 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.055847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045363 ******************************************************************************* -------------------------- 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 2 9.10859578D-01 3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.10859578D-01-3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09899408 2 0.91085958 3 0.91085958 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00344310 3 -0.00344310 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0989169073 2.6916659685 2 0.7926597508 21.5693690259 3 0.9111279376 24.7930523732 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.210792381283596 @@ 2 2 -198.517049537780053 @@ 2 3 -198.398581350996409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3056 % Double Excitation Contribution (+/-): 0.1814 % / 1.5130 % ||T1||/||T2|| : 7.6170 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 | | 0.982202 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.091967 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6420 % Double Excitation Contribution (+/-): 2.7992 % / 81.5587 % ||T1||/||T2|| : 0.4306 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 | | -0.196139 | | 1 2 | 4 1 | 25 | | -0.102454 | | 5 6 | 1 1 | 52 | | 0.283073 | | 5 6 | 2 1 | 53 | | -0.120036 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.866335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.079100 Printed all double excitations greater than 0.183693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.2824 % / 1.3161 % ||T1||/||T2|| : 7.8460 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 | | 0.590947 | | 5 6 | 2 1 | 53 | | 0.785973 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.042063 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.032392 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.025675 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.032786 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.027365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 ******************************************************************************* -------------------------- 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 0.1411637345 3.8412606151 2 0.8513025026 23.1651194769 3 0.9504844613 25.8639978633 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.168545554083181 @@ 3 2 -198.458406785956413 @@ 3 3 -198.359224827203661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2091 % Double Excitation Contribution : 7.7909 % ||T1||/||T2|| : 3.4403 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 | | 0.953261 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.231025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.192051 Printed all double excitations greater than 0.055824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3197 % Double Excitation Contribution : 92.6803 % ||T1||/||T2|| : 0.2810 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 | | -0.104988 | | 1 3 | 4 1 | 28 | | -0.055152 | | 5 7 | 1 1 | 55 | | 0.209701 | | 5 7 | 2 1 | 56 | | -0.106354 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.917867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.054110 Printed all double excitations greater than 0.192541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8555 % Double Excitation Contribution : 5.1445 % ||T1||/||T2|| : 4.2940 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 | | 0.383558 | | 5 7 | 2 1 | 56 | | 0.887754 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056260 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.094842 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.055847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045363 ******************************************************************************* -------------------------- 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 2 9.10859578D-01 3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.10859578D-01-3.44310215D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.09899408 2 0.91085958 3 0.91085958 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00344310 3 -0.00344310 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0989169073 2.6916659685 2 0.7926597508 21.5693690259 3 0.9111279376 24.7930523732 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.210792381283596 @@ 3 2 -198.517049537780082 @@ 3 3 -198.398581350996409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3056 % Double Excitation Contribution (+/-): 0.1814 % / 1.5130 % ||T1||/||T2|| : 7.6170 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 | | 0.982202 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.091967 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198298 Printed all double excitations greater than 0.026034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6420 % Double Excitation Contribution (+/-): 2.7992 % / 81.5587 % ||T1||/||T2|| : 0.4306 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 | | -0.196139 | | 1 3 | 4 1 | 28 | | -0.102454 | | 5 7 | 1 1 | 55 | | 0.283073 | | 5 7 | 2 1 | 56 | | -0.120036 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.866335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.079100 Printed all double excitations greater than 0.183693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4015 % Double Excitation Contribution (+/-): 0.2824 % / 1.3161 % ||T1||/||T2|| : 7.8460 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 | | 0.590947 | | 5 7 | 2 1 | 56 | | 0.785973 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.042063 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.032392 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.025675 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.032786 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.027365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198395 Printed all double excitations greater than 0.025286 ******************************************************************************* -------------------------- 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 0.4383330515 11.9276490756 2 0.9469963547 25.7690816543 3 1.0839291514 29.4952125938 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.871376237075765 @@ 4 2 -198.362712933807302 @@ 4 3 -198.225780137195699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0734 % Double Excitation Contribution : 99.9266 % ||T1||/||T2|| : 0.0271 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 | | 0.010023 | | 3 2 | 1 1 | 10 | | 0.010023 | | 6 7 | 1 1 | 37 | | -0.015114 | | 7 6 | 1 1 | 30 | | -0.015114 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.845232 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.510081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.005420 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5209 % Double Excitation Contribution : 98.4791 % ||T1||/||T2|| : 0.1243 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 | | 0.074296 | | 3 2 | 1 1 | 10 | | 0.074296 | | 6 7 | 1 1 | 37 | | 0.044546 | | 7 6 | 1 1 | 30 | | 0.044546 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.486298 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.823103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.024665 Printed all double excitations greater than 0.198473 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3675 % Double Excitation Contribution : 4.6325 % ||T1||/||T2|| : 4.5372 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 | | -0.615777 | | 3 2 | 1 1 | 10 | | 0.615777 | | 6 7 | 1 1 | 37 | | -0.310951 | | 7 6 | 1 1 | 30 | | 0.310951 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.095933 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.095933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043047 ******************************************************************************* -------------------------- 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 0.4288124037 11.6685790719 2 0.8680836250 23.6217570471 3 1.0474754532 28.5032570089 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.880896884819833 @@ 4 2 -198.441625663517613 @@ 4 3 -198.262233835299469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2817 % Double Excitation Contribution (+/-): 0.0851 % / 99.6333 % ||T1||/||T2|| : 0.0531 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 | | -0.017334 | | 3 2 | 1 1 | 10 | | 0.017334 | | 6 7 | 1 1 | 37 | | 0.030814 | | 7 6 | 1 1 | 30 | | -0.030814 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.867055 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.467919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.010614 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9012 % Double Excitation Contribution (+/-): 0.1003 % / 96.9985 % ||T1||/||T2|| : 0.1729 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 | | -0.103422 | | 3 2 | 1 1 | 10 | | 0.103422 | | 6 7 | 1 1 | 37 | | -0.058908 | | 7 6 | 1 1 | 30 | | 0.058908 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.441439 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.840871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.034066 Printed all double excitations greater than 0.197077 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6697 % Double Excitation Contribution (+/-): 0.2483 % / 1.0820 % ||T1||/||T2|| : 8.6122 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 | | 0.598523 | | 3 2 | 1 1 | 10 | | 0.598523 | | 6 7 | 1 1 | 37 | | 0.365568 | | 7 6 | 1 1 | 30 | | 0.365568 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.024864 | | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.026331 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.024864 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.026331 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.043934 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.043934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023068 ******************************************************************************* -------------------------- 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 0.5334276935 14.5153059157 2 0.9151824889 24.9033823268 3 0.9368244115 25.4922889996 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.776281595061533 @@ 5 2 -198.394526799680278 @@ 5 3 -198.372884877012211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7381 % Double Excitation Contribution : 5.2619 % ||T1||/||T2|| : 4.2432 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 | | 0.919129 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.119441 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.049683 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.074029 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.074029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3639 % Double Excitation Contribution : 96.6361 % ||T1||/||T2|| : 0.1866 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 | | 0.123799 | | 3 7 | 1 1 | 90 | | -0.123799 | | 6 2 | 1 1 | 43 | | 0.037213 | | 7 3 | 1 1 | 50 | | -0.037213 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.668231 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.668231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.036682 Printed all double excitations greater than 0.196607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3112 % Double Excitation Contribution : 85.6888 % ||T1||/||T2|| : 0.4087 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 | | -0.077379 | | 3 7 | 1 1 | 90 | | -0.077379 | | 5 1 | 1 2 | 15 | | 0.348597 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.613115 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.613115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.075660 Printed all double excitations greater than 0.185137 ******************************************************************************* -------------------------- 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 0.2002414027 5.4488457425 2 0.4667134975 12.6999202963 3 0.4685436376 12.7497209417 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.109467885890751 @@ 5 2 -198.842995791054051 @@ 5 3 -198.841165650954963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4771 % Double Excitation Contribution (+/-): 0.1094 % / 0.4135 % ||T1||/||T2|| : 13.7930 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 | | 0.985478 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003742 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009397 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010937 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.009600 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006040 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003790 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003959 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008538 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008538 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003028 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003060 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003282 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013238 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003097 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003142 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003142 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.011392 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004903 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004526 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005661 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005661 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008162 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004915 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003201 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003201 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010867 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010662 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004905 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003041 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006121 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003993 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003218 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004305 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004783 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005937 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003031 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003533 | | 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.002978 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004046 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007008 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004046 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007008 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004305 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003762 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004783 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005937 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003031 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003533 | | 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.002978 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005437 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.008496 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005701 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003952 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005221 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003296 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.002923 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005701 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003952 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005221 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003296 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.002923 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004241 | | 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003041 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003615 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003032 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004551 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004694 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006436 | | 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.002911 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004061 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005447 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003559 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004450 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004128 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.002977 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003116 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006327 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008490 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004694 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006436 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004061 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005447 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003559 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004450 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004128 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.002977 | | 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.002911 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003116 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006327 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008490 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003258 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003258 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007566 | | 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.002963 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003141 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003141 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004529 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004132 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008836 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003207 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004421 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003137 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003622 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005282 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003101 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004395 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004739 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003708 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003258 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003258 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003141 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007566 | | 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.002963 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003141 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004529 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004132 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008836 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003207 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004421 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003137 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003622 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005282 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003101 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004395 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004739 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.002892 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3703 % Double Excitation Contribution (+/-): 0.0810 % / 99.5487 % ||T1||/||T2|| : 0.0610 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 | | -0.035515 | | 3 7 | 1 1 | 90 | | 0.035515 | | 6 2 | 1 1 | 43 | | 0.020656 | | 7 3 | 1 1 | 50 | | -0.020656 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697751 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.012171 Printed all double excitations greater than 0.199629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5335 % Double Excitation Contribution (+/-): 0.0793 % / 99.3872 % ||T1||/||T2|| : 0.0732 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 | | -0.036472 | | 3 7 | 1 1 | 90 | | -0.036472 | | 5 1 | 1 2 | 15 | | -0.021326 | | 5 1 | 1 3 | 29 | | -0.032332 | | 6 2 | 1 1 | 43 | | 0.020200 | | 7 3 | 1 1 | 50 | | 0.020200 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697101 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.697101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.014608 Printed all double excitations greater than 0.199466 ******************************************************************************* -------------------------- 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 0.2337482371 6.3606130875 2 0.7612372524 20.7143193504 3 0.8764848239 23.8503652971 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.075961051473541 @@ 6 2 -198.548472036132750 @@ 6 3 -198.433224464658139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5694 % Double Excitation Contribution : 13.4306 % ||T1||/||T2|| : 2.5388 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 | | 0.924008 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.325299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.186085 Printed all double excitations greater than 0.073296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6420 % Double Excitation Contribution : 87.3580 % ||T1||/||T2|| : 0.3804 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 | | -0.112895 | | 5 2 | 1 1 | 22 | | 0.323087 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.894452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.071111 Printed all double excitations greater than 0.186931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4217 % Double Excitation Contribution : 5.5783 % ||T1||/||T2|| : 4.1142 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 | | 0.959821 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.131885 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.052490 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052754 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.049653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047237 ******************************************************************************* -------------------------- 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 0.2108378839 5.7371906654 2 0.6864265486 18.6786165469 3 0.8513806641 23.1672463599 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.098871404629222 @@ 6 2 -198.623282739909371 @@ 6 3 -198.458328624442714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4364 % Double Excitation Contribution (+/-): 0.1501 % / 2.4135 % ||T1||/||T2|| : 6.1651 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 | | 0.978368 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.131550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4801 % Double Excitation Contribution (+/-): 1.9804 % / 72.5395 % ||T1||/||T2|| : 0.5847 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 | | -0.205290 | | 1 6 | 4 1 | 56 | | -0.107453 | | 5 2 | 1 1 | 22 | | 0.431882 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.816194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.100956 Printed all double excitations greater than 0.172650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2425 % Double Excitation Contribution (+/-): 0.4428 % / 1.3148 % ||T1||/||T2|| : 7.4765 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 | | 0.965521 | | 5 2 | 2 1 | 23 | | 0.199083 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.064135 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026514 ******************************************************************************* -------------------------- 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 0.2337482371 6.3606130875 2 0.7612372524 20.7143193504 3 0.8764848239 23.8503652971 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.075961051473541 @@ 7 2 -198.548472036132722 @@ 7 3 -198.433224464658139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5694 % Double Excitation Contribution : 13.4306 % ||T1||/||T2|| : 2.5388 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 | | 0.924008 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.325299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.186085 Printed all double excitations greater than 0.073296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.6420 % Double Excitation Contribution : 87.3580 % ||T1||/||T2|| : 0.3804 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 | | -0.112895 | | 5 3 | 1 1 | 25 | | 0.323087 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.894452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.071111 Printed all double excitations greater than 0.186931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4217 % Double Excitation Contribution : 5.5783 % ||T1||/||T2|| : 4.1142 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 | | 0.959821 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.131885 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.052490 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052754 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.049653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194342 Printed all double excitations greater than 0.047237 ******************************************************************************* -------------------------- 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 0.2108378839 5.7371906654 2 0.6864265486 18.6786165469 3 0.8513806641 23.1672463599 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.098871404629222 @@ 7 2 -198.623282739909371 @@ 7 3 -198.458328624442714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4364 % Double Excitation Contribution (+/-): 0.1501 % / 2.4135 % ||T1||/||T2|| : 6.1651 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 | | 0.978368 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.131550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197420 Printed all double excitations greater than 0.032022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.4801 % Double Excitation Contribution (+/-): 1.9804 % / 72.5395 % ||T1||/||T2|| : 0.5847 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 | | -0.205290 | | 1 7 | 4 1 | 59 | | -0.107453 | | 5 3 | 1 1 | 25 | | 0.431882 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.816194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.100956 Printed all double excitations greater than 0.172650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2425 % Double Excitation Contribution (+/-): 0.4428 % / 1.3148 % ||T1||/||T2|| : 7.4765 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 | | 0.965521 | | 5 3 | 2 1 | 26 | | 0.199083 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.064135 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026514 ******************************************************************************* -------------------------- 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 0.4642736860 12.6335296487 2 0.9151823669 24.9033790066 3 0.9915602326 26.9817264577 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.845435602535900 @@ 8 2 -198.394526921697519 @@ 8 3 -198.318149055908577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0918 % Double Excitation Contribution : 99.9082 % ||T1||/||T2|| : 0.0303 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 | | 0.017606 | | 3 6 | 1 1 | 30 | | -0.017606 | | 6 3 | 1 1 | 17 | | -0.010498 | | 7 2 | 1 1 | 10 | | 0.010498 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698983 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006060 Printed all double excitations greater than 0.199908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3641 % Double Excitation Contribution : 96.6359 % ||T1||/||T2|| : 0.1866 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 | | 0.123805 | | 3 6 | 1 1 | 30 | | 0.123805 | | 6 3 | 1 1 | 17 | | 0.037211 | | 7 2 | 1 1 | 10 | | 0.037211 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.668231 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.668231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.036683 Printed all double excitations greater than 0.196607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3461 % Double Excitation Contribution : 4.6539 % ||T1||/||T2|| : 4.5263 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 | | -0.683290 | | 3 6 | 1 1 | 30 | | 0.683294 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.096079 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.096078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195291 Printed all double excitations greater than 0.043146 ******************************************************************************* -------------------------- 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 0.4667132331 12.6999131008 2 0.8300087870 22.5856880007 3 0.9655663912 26.2743980504 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.842996055484633 @@ 8 2 -198.479700501550610 @@ 8 3 -198.344142897376884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3703 % Double Excitation Contribution (+/-): 0.0810 % / 99.5487 % ||T1||/||T2|| : 0.0610 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 | | -0.035515 | | 3 6 | 1 1 | 30 | | -0.035515 | | 6 3 | 1 1 | 17 | | 0.020654 | | 7 2 | 1 1 | 10 | | 0.020654 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697751 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.012170 Printed all double excitations greater than 0.199629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6776 % Double Excitation Contribution (+/-): 0.1085 % / 96.2138 % ||T1||/||T2|| : 0.1954 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 | | -0.123798 | | 3 6 | 1 1 | 30 | | 0.123798 | | 6 3 | 1 1 | 17 | | -0.052206 | | 7 2 | 1 1 | 10 | | 0.052206 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.667448 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.667448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.038354 Printed all double excitations greater than 0.196288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5252 % Double Excitation Contribution (+/-): 0.3809 % / 1.0939 % ||T1||/||T2|| : 8.1734 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 | | 0.687608 | | 3 6 | 1 1 | 30 | | 0.687608 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.047410 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.047410 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033298 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.033298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024288 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 : -199.3097092885489019 Iter. 1: Coupled cluster CC3 energy : -199.3304923413359120 Iter. 2: Coupled cluster CC3 energy : -199.3288761257213935 Iter. 3: Coupled cluster CC3 energy : -199.3304984484802844 Iter. 4: Coupled cluster CC3 energy : -199.3306618795259055 Iter. 5: Coupled cluster CC3 energy : -199.3306206894560546 Iter. 6: Coupled cluster CC3 energy : -199.3306322171411580 Iter. 7: Coupled cluster CC3 energy : -199.3306297325694345 Iter. 8: Coupled cluster CC3 energy : -199.3306283381968456 Iter. 9: Coupled cluster CC3 energy : -199.3306288060804263 Iter. 10: Coupled cluster CC3 energy : -199.3306284344028541 Iter. 11: Coupled cluster CC3 energy : -199.3306285964526694 Iter. 12: Coupled cluster CC3 energy : -199.3306286086923649 Iter. 13: Coupled cluster CC3 energy : -199.3306286178050186 CC3 energy converged to within 0.10D-07 is -199.330628617805 Final 2-norm of the CC vector function: 4.00617489D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7409257576 Total RSTAR energy: -199.3097092885 Total CC3 energy: -199.3306286178 +--------------------------------------------+ ! 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= 0.993414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2885505958 7.8518611261 2 0.6896497090 18.7663232012 3 0.8083772635 21.9970643050 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.042078022012021 @@ 1 2 -198.640978908831471 @@ 1 3 -198.522251354255843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1960 % Double Excitation Contribution : 99.8040 % ||T1||/||T2|| : 0.0443 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 | | -0.010582 | | 3 3 | 1 1 | 47 | | -0.010582 | | 5 5 | 1 2 | 68 | | -0.032472 | | 6 6 | 1 1 | 82 | | 0.016061 | | 7 7 | 1 1 | 89 | | 0.016061 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.596940 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.596940 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.343288 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.343288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.008854 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6612 % Double Excitation Contribution : 82.3388 % ||T1||/||T2|| : 0.4631 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 | | 0.401372 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.193450 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.193450 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.615410 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.384549 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.384549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.084051 Printed all double excitations greater than 0.181481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5522 % Double Excitation Contribution : 93.4478 % ||T1||/||T2|| : 0.2648 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 | | 0.080660 | | 1 1 | 4 3 | 30 | | 0.068953 | | 5 5 | 1 2 | 68 | | 0.220218 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.249718 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.249718 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.627613 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.396395 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.396395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.051194 Printed all double excitations greater than 0.193337 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= 0.808377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293997 8.000059 2 0.697676 18.984730 3 0.816411 22.215667 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= 0.816411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283444 7.712908 2 0.293771 7.993909 3 0.697354 18.975957 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= 0.697354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286959 7.808549 2 0.297046 8.083039 3 0.701938 19.100693 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= 0.701938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286826 7.804942 2 0.296925 8.079736 3 0.701767 19.096042 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= 0.701767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286831 7.805072 2 0.296929 8.079858 3 0.701772 19.096181 Converged root to diff. -0.000005 for root 3 in 6 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.628856869691703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0850 % Double Excitation Contribution : 99.9150 % ||T1||/||T2|| : 0.0292 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 | | 0.009734 | | 3 3 | 1 1 | 47 | | -0.009734 | | 6 6 | 1 1 | 82 | | -0.016195 | | 7 7 | 1 1 | 89 | | 0.016195 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611148 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611148 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.319427 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.319427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.005831 Printed all double excitations greater than 0.199915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1989 % Double Excitation Contribution : 99.8011 % ||T1||/||T2|| : 0.0446 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 | | -0.010867 | | 3 3 | 1 1 | 47 | | -0.010867 | | 5 5 | 1 2 | 68 | | -0.032413 | | 6 6 | 1 1 | 82 | | 0.016390 | | 7 7 | 1 1 | 89 | | 0.016390 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.594661 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.594662 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.346912 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.346913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.008920 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4106 % Double Excitation Contribution : 80.5894 % ||T1||/||T2|| : 0.4908 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 | | 0.420891 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.181092 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.181088 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.638175 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.358951 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.358943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.088115 Printed all double excitations greater than 0.179543 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= 0.296929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297469 8.094534 2 0.306920 8.351705 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= 0.306920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297225 8.087914 2 0.306692 8.345515 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= 0.306692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297231 8.088061 2 0.306697 8.345654 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.023931479082819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0890 % Double Excitation Contribution : 99.9110 % ||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 | | 0.010085 | | 3 3 | 1 1 | 47 | | -0.010085 | | 6 6 | 1 1 | 82 | | -0.016589 | | 7 7 | 1 1 | 89 | | 0.016589 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.607816 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.607816 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.325229 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.325229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.005967 Printed all double excitations greater than 0.199911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2031 % Double Excitation Contribution : 99.7969 % ||T1||/||T2|| : 0.0451 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 | | -0.011181 | | 3 3 | 1 1 | 47 | | -0.011181 | | 5 5 | 1 2 | 68 | | -0.032480 | | 6 6 | 1 1 | 82 | | 0.016747 | | 7 7 | 1 1 | 89 | | 0.016747 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.592392 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.592392 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.350468 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.350468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.009013 Printed all double excitations greater than 0.199797 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297460 8.094298 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297455 8.094151 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.033174029217662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0891 % Double Excitation Contribution : 99.9109 % ||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 | | 0.010085 | | 3 3 | 1 1 | 47 | | -0.010085 | | 6 6 | 1 1 | 82 | | -0.016595 | | 7 7 | 1 1 | 89 | | 0.016595 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.607781 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.607781 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.325282 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.325282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.005969 Printed all double excitations greater than 0.199911 -------------------------- 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= 1.047479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8561652187 23.2974407123 2 0.9902920155 26.9472165131 3 1.0437239282 28.4011728194 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.474463399138727 @@ 1 2 -198.340336602331121 @@ 1 3 -198.286904689605791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2751 % Double Excitation Contribution (+/-): 0.2598 % / 2.4650 % ||T1||/||T2|| : 5.9749 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 | | 0.961140 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.092157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2151 % Double Excitation Contribution (+/-): 0.4303 % / 1.3545 % ||T1||/||T2|| : 7.4180 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 | | 0.368722 | | 2 2 | 1 1 | 40 | | 0.523709 | | 3 3 | 1 1 | 47 | | 0.523708 | | 6 6 | 1 1 | 82 | | 0.365673 | | 7 7 | 1 1 | 89 | | 0.365673 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027414 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039448 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027415 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039448 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044246 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4769 % Double Excitation Contribution (+/-): 0.5342 % / 1.9889 % ||T1||/||T2|| : 6.2156 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 | | -0.605416 | | 3 3 | 1 1 | 47 | | 0.604862 | | 6 6 | 1 1 | 82 | | -0.346100 | | 7 7 | 1 1 | 89 | | 0.345964 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.044830 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.044837 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.062152 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.062106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.031769 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.043724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856167 23.297498 2 0.990289 26.947130 3 1.043717 28.400991 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.286911380082245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2751 % Double Excitation Contribution (+/-): 0.2598 % / 2.4650 % ||T1||/||T2|| : 5.9749 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 | | 0.961139 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.092157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197256 Printed all double excitations greater than 0.033014 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2151 % Double Excitation Contribution (+/-): 0.4303 % / 1.3545 % ||T1||/||T2|| : 7.4180 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 | | 0.368722 | | 2 2 | 1 1 | 40 | | 0.523708 | | 3 3 | 1 1 | 47 | | 0.523707 | | 6 6 | 1 1 | 82 | | 0.365672 | | 7 7 | 1 1 | 89 | | 0.365673 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027414 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039448 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027415 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039448 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044246 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4769 % Double Excitation Contribution (+/-): 0.5342 % / 1.9889 % ||T1||/||T2|| : 6.2156 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 | | -0.605416 | | 3 3 | 1 1 | 47 | | 0.604863 | | 6 6 | 1 1 | 82 | | -0.346100 | | 7 7 | 1 1 | 89 | | 0.345964 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.044830 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.044837 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.062152 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.062106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.031769 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= 0.990289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856348 23.302410 2 0.990336 26.948408 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.340292828762301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2866 % Double Excitation Contribution (+/-): 0.2590 % / 2.4545 % ||T1||/||T2|| : 5.9878 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 | | 0.961145 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.091944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197268 Printed all double excitations greater than 0.032945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2291 % Double Excitation Contribution (+/-): 0.4281 % / 1.3429 % ||T1||/||T2|| : 7.4476 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 | | 0.368063 | | 2 2 | 1 1 | 40 | | 0.523869 | | 3 3 | 1 1 | 47 | | 0.523869 | | 6 6 | 1 1 | 82 | | 0.365839 | | 7 7 | 1 1 | 89 | | 0.365839 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.027299 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.039152 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.027298 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.039152 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.044091 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.044091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026615 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856754 23.313457 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856754 23.313451 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.473875022126521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3120 % Double Excitation Contribution (+/-): 0.2563 % / 2.4318 % ||T1||/||T2|| : 6.0168 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 | | 0.961154 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.091525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.032791 ******************************************************************************* -------------------------- 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= 0.950484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351738625 3.6782679069 2 0.7010327073 19.0760703419 3 0.9458342887 25.7374602299 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.195454755331383 @@ 2 2 -198.629595910513643 @@ 2 3 -198.384794329063965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6419 % Double Excitation Contribution : 11.3581 % ||T1||/||T2|| : 2.7936 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 | | 0.934555 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.292920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.188300 Printed all double excitations greater than 0.067404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7414 % Double Excitation Contribution : 92.2586 % ||T1||/||T2|| : 0.2897 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 | | -0.075775 | | 5 6 | 1 1 | 52 | | 0.257489 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.055647 Printed all double excitations greater than 0.192103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2509 % Double Excitation Contribution : 7.7491 % ||T1||/||T2|| : 3.4503 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 | | 0.331840 | | 5 6 | 2 1 | 53 | | 0.893297 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081732 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.060509 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.121800 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.070280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055674 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= 0.945834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135188 3.678649 2 0.701189 19.080335 3 0.945841 25.737635 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.384787910135600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6461 % Double Excitation Contribution : 11.3539 % ||T1||/||T2|| : 2.7942 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 | | 0.934578 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.292850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.188304 Printed all double excitations greater than 0.067391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7408 % Double Excitation Contribution : 92.2592 % ||T1||/||T2|| : 0.2897 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 | | -0.075798 | | 5 6 | 1 1 | 52 | | 0.257461 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.055645 Printed all double excitations greater than 0.192103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2537 % Double Excitation Contribution : 7.7463 % ||T1||/||T2|| : 3.4510 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 | | 0.331818 | | 5 6 | 2 1 | 53 | | 0.893324 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.081716 | | 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.060493 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.121770 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.070264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055664 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= 0.701189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135934 3.698953 2 0.708910 19.290423 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= 0.708910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135910 3.698309 2 0.708681 19.284199 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= 0.708681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135911 3.698326 2 0.708688 19.284387 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.621940398603414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8548 % Double Excitation Contribution : 11.1452 % ||T1||/||T2|| : 2.8236 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 | | 0.935703 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.289581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188526 Printed all double excitations greater than 0.066769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7170 % Double Excitation Contribution : 92.2830 % ||T1||/||T2|| : 0.2892 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 | | -0.077005 | | 5 6 | 1 1 | 52 | | 0.256138 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.919138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.055559 Printed all double excitations greater than 0.192128 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137458 3.740416 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137454 3.740321 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.193174342297823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2533 % Double Excitation Contribution : 10.7467 % ||T1||/||T2|| : 2.8819 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 | | 0.937843 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.283241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.188948 Printed all double excitations greater than 0.065564 ******************************************************************************* -------------------------- 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= 0.911128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0969583111 2.6383698568 2 0.6395203400 17.4022336805 3 0.9064477429 24.6656977971 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.233670306663896 @@ 2 2 -198.691108277853090 @@ 2 3 -198.424180874949968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6356 % Double Excitation Contribution (+/-): 0.1946 % / 2.1698 % ||T1||/||T2|| : 6.4261 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 | | 0.978746 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.117897 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6350 % Double Excitation Contribution (+/-): 2.7337 % / 81.6313 % ||T1||/||T2|| : 0.4305 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 | | -0.139974 | | 1 2 | 4 1 | 25 | | -0.092548 | | 5 6 | 1 1 | 52 | | 0.346803 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.873724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.079082 Printed all double excitations greater than 0.183701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4955 % Double Excitation Contribution (+/-): 0.3698 % / 2.1347 % ||T1||/||T2|| : 6.2393 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 | | 0.589150 | | 5 6 | 2 1 | 53 | | 0.780812 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.070907 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.046128 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040589 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.032731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031651 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= 0.906448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096966 2.638580 2 0.639683 17.406672 3 0.906441 24.665520 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.424187420159512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6364 % Double Excitation Contribution (+/-): 0.1946 % / 2.1690 % ||T1||/||T2|| : 6.4271 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 | | 0.978751 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.117867 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6356 % Double Excitation Contribution (+/-): 2.7342 % / 81.6303 % ||T1||/||T2|| : 0.4305 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 | | -0.140018 | | 1 2 | 4 1 | 25 | | -0.092567 | | 5 6 | 1 1 | 52 | | 0.346783 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.873708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.079084 Printed all double excitations greater than 0.183700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4955 % Double Excitation Contribution (+/-): 0.3698 % / 2.1347 % ||T1||/||T2|| : 6.2392 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 | | 0.589151 | | 5 6 | 2 1 | 53 | | 0.780813 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.070907 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.046128 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040588 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.032731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031651 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= 0.639683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097573 2.655100 2 0.648273 17.640395 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= 0.648273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097562 2.654785 2 0.648014 17.633365 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= 0.648014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097562 2.654790 2 0.648022 17.633569 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.682606876209945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6812 % Double Excitation Contribution (+/-): 0.1937 % / 2.1251 % ||T1||/||T2|| : 6.4904 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 | | 0.979006 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.116327 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6932 % Double Excitation Contribution (+/-): 2.7465 % / 81.5604 % ||T1||/||T2|| : 0.4314 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 | | -0.142968 | | 1 2 | 4 1 | 25 | | -0.093062 | | 5 6 | 1 1 | 52 | | 0.345510 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.872462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.079229 Printed all double excitations greater than 0.183638 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098678 2.685167 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098678 2.685162 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 -199.231950713545615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7552 % Double Excitation Contribution (+/-): 0.1923 % / 2.0526 % ||T1||/||T2|| : 6.5990 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 | | 0.979429 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.113728 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029966 ******************************************************************************* -------------------------- 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= 0.950484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1351738625 3.6782679069 2 0.7010327073 19.0760703419 3 0.9458342887 25.7374602299 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.195454755331383 @@ 3 2 -198.629595910513643 @@ 3 3 -198.384794329063965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6419 % Double Excitation Contribution : 11.3581 % ||T1||/||T2|| : 2.7936 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 | | 0.934555 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.292920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.188300 Printed all double excitations greater than 0.067404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7414 % Double Excitation Contribution : 92.2586 % ||T1||/||T2|| : 0.2897 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 | | -0.075775 | | 5 7 | 1 1 | 55 | | 0.257489 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.055647 Printed all double excitations greater than 0.192103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2509 % Double Excitation Contribution : 7.7491 % ||T1||/||T2|| : 3.4503 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 | | 0.331840 | | 5 7 | 2 1 | 56 | | 0.893297 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.060509 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081732 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.121800 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.070280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192095 Printed all double excitations greater than 0.055674 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= 0.945834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135188 3.678649 2 0.701189 19.080335 3 0.945841 25.737635 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.384787910135572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6461 % Double Excitation Contribution : 11.3539 % ||T1||/||T2|| : 2.7942 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 | | 0.934578 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.292850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.188304 Printed all double excitations greater than 0.067391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7408 % Double Excitation Contribution : 92.2592 % ||T1||/||T2|| : 0.2897 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 | | -0.075798 | | 5 7 | 1 1 | 55 | | 0.257461 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.055645 Printed all double excitations greater than 0.192103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2537 % Double Excitation Contribution : 7.7463 % ||T1||/||T2|| : 3.4510 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 | | 0.331818 | | 5 7 | 2 1 | 56 | | 0.893324 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.060493 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.081716 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.121770 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.070264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192098 Printed all double excitations greater than 0.055664 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= 0.701189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135934 3.698953 2 0.708910 19.290423 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= 0.708910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135910 3.698309 2 0.708681 19.284199 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= 0.708681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135911 3.698326 2 0.708688 19.284387 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.621940398603414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8548 % Double Excitation Contribution : 11.1452 % ||T1||/||T2|| : 2.8236 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 | | 0.935703 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.289581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.188526 Printed all double excitations greater than 0.066769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7170 % Double Excitation Contribution : 92.2830 % ||T1||/||T2|| : 0.2892 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 | | -0.077005 | | 5 7 | 1 1 | 55 | | 0.256138 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.919138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.055559 Printed all double excitations greater than 0.192128 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137458 3.740416 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137454 3.740321 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.193174342297823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2533 % Double Excitation Contribution : 10.7467 % ||T1||/||T2|| : 2.8819 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 | | 0.937843 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.283241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.188948 Printed all double excitations greater than 0.065564 ******************************************************************************* -------------------------- 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= 0.911128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0969583111 2.6383698568 2 0.6395203400 17.4022336805 3 0.9064477429 24.6656977971 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.233670306663896 @@ 3 2 -198.691108277853118 @@ 3 3 -198.424180874949968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6356 % Double Excitation Contribution (+/-): 0.1946 % / 2.1698 % ||T1||/||T2|| : 6.4261 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 | | 0.978746 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.117897 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197621 Printed all double excitations greater than 0.030753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6350 % Double Excitation Contribution (+/-): 2.7337 % / 81.6313 % ||T1||/||T2|| : 0.4305 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 | | -0.139974 | | 1 3 | 4 1 | 28 | | -0.092548 | | 5 7 | 1 1 | 55 | | 0.346803 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.873724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.079082 Printed all double excitations greater than 0.183701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4955 % Double Excitation Contribution (+/-): 0.3698 % / 2.1347 % ||T1||/||T2|| : 6.2393 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 | | 0.589150 | | 5 7 | 2 1 | 56 | | 0.780812 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.070907 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.046128 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040589 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.032731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031651 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= 0.906448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096966 2.638580 2 0.639683 17.406672 3 0.906441 24.665520 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.424187420159512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6364 % Double Excitation Contribution (+/-): 0.1946 % / 2.1690 % ||T1||/||T2|| : 6.4271 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 | | 0.978751 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.117867 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197622 Printed all double excitations greater than 0.030748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6356 % Double Excitation Contribution (+/-): 2.7342 % / 81.6303 % ||T1||/||T2|| : 0.4305 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 | | -0.140018 | | 1 3 | 4 1 | 28 | | -0.092567 | | 5 7 | 1 1 | 55 | | 0.346783 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.873708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.079084 Printed all double excitations greater than 0.183700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4955 % Double Excitation Contribution (+/-): 0.3698 % / 2.1347 % ||T1||/||T2|| : 6.2392 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 | | 0.589151 | | 5 7 | 2 1 | 56 | | 0.780813 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.070907 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.046128 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040588 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.032731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197480 Printed all double excitations greater than 0.031651 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= 0.639683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097573 2.655100 2 0.648273 17.640395 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= 0.648273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097562 2.654785 2 0.648014 17.633365 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= 0.648014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097562 2.654790 2 0.648022 17.633569 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.682606876209945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6812 % Double Excitation Contribution (+/-): 0.1937 % / 2.1251 % ||T1||/||T2|| : 6.4904 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 | | 0.979006 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.116327 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.6932 % Double Excitation Contribution (+/-): 2.7465 % / 81.5604 % ||T1||/||T2|| : 0.4314 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 | | -0.142968 | | 1 3 | 4 1 | 28 | | -0.093062 | | 5 7 | 1 1 | 55 | | 0.345510 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.872462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.079229 Printed all double excitations greater than 0.183638 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098678 2.685167 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098678 2.685162 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 -199.231950713545586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7552 % Double Excitation Contribution (+/-): 0.1923 % / 2.0526 % ||T1||/||T2|| : 6.5990 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 | | 0.979429 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.113728 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029966 ******************************************************************************* -------------------------- 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= 1.083929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2747107745 7.4752604316 2 0.6828129614 18.5802858363 3 1.0596178198 28.8336676094 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.055917843301046 @@ 4 2 -198.647815656400553 @@ 4 3 -198.271010798039327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0411 % Double Excitation Contribution : 99.9589 % ||T1||/||T2|| : 0.0203 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 | | 0.006659 | | 3 2 | 1 1 | 10 | | 0.006659 | | 6 7 | 1 1 | 37 | | -0.011243 | | 7 6 | 1 1 | 30 | | -0.011243 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.881195 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.445188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.004054 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1289 % Double Excitation Contribution : 99.8711 % ||T1||/||T2|| : 0.0359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.021947 | | 3 2 | 1 1 | 10 | | 0.021947 | | 6 7 | 1 1 | 37 | | 0.010319 | | 7 6 | 1 1 | 30 | | 0.010319 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.440478 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.876115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.007181 Printed all double excitations greater than 0.199871 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2163 % Double Excitation Contribution : 98.7837 % ||T1||/||T2|| : 0.1110 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 | | 0.069406 | | 3 2 | 1 1 | 10 | | -0.069406 | | 6 7 | 1 1 | 37 | | 0.035170 | | 7 6 | 1 1 | 30 | | -0.035170 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.466356 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.466356 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.497367 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.497367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.022057 Printed all double excitations greater than 0.198780 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= 1.059618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275558 7.498325 2 0.684772 18.633593 3 1.060329 28.853025 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= 1.060329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275534 7.497655 2 0.684715 18.632046 3 1.060309 28.852468 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.270319900208449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0413 % Double Excitation Contribution : 99.9587 % ||T1||/||T2|| : 0.0203 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 | | 0.006675 | | 3 2 | 1 1 | 10 | | 0.006675 | | 6 7 | 1 1 | 37 | | -0.011270 | | 7 6 | 1 1 | 30 | | -0.011270 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.880722 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.446086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.004063 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1309 % Double Excitation Contribution : 99.8691 % ||T1||/||T2|| : 0.0362 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 | | 0.022110 | | 3 2 | 1 1 | 10 | | 0.022110 | | 6 7 | 1 1 | 37 | | 0.010438 | | 7 6 | 1 1 | 30 | | 0.010438 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.441245 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.875551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.007235 Printed all double excitations greater than 0.199869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3065 % Double Excitation Contribution : 98.6935 % ||T1||/||T2|| : 0.1151 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 | | 0.071933 | | 3 2 | 1 1 | 10 | | -0.071933 | | 6 7 | 1 1 | 37 | | 0.036473 | | 7 6 | 1 1 | 30 | | -0.036473 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.466324 | | 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.466324 | | 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.496948 | | 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.496948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.022861 Printed all double excitations greater than 0.198689 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= 0.684715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287320 7.818368 2 0.710988 19.346961 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= 0.710988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286566 7.797860 2 0.709361 19.302706 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= 0.709361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286613 7.799138 2 0.709463 19.305466 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= 0.709463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286610 7.799058 2 0.709456 19.305293 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.621172129147141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0435 % Double Excitation Contribution : 99.9565 % ||T1||/||T2|| : 0.0209 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 | | 0.006964 | | 3 2 | 1 1 | 10 | | 0.006964 | | 6 7 | 1 1 | 37 | | -0.011584 | | 7 6 | 1 1 | 30 | | -0.011584 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.874888 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.456957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.004171 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1609 % Double Excitation Contribution : 99.8391 % ||T1||/||T2|| : 0.0401 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 | | 0.024468 | | 3 2 | 1 1 | 10 | | 0.024468 | | 6 7 | 1 1 | 37 | | 0.012129 | | 7 6 | 1 1 | 30 | | 0.012129 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.450368 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.868545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.008023 Printed all double excitations greater than 0.199839 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297715 8.101239 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297448 8.093981 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297455 8.094156 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.033173848827516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0457 % Double Excitation Contribution : 99.9543 % ||T1||/||T2|| : 0.0214 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 | | 0.007224 | | 3 2 | 1 1 | 10 | | 0.007224 | | 6 7 | 1 1 | 37 | | -0.011880 | | 7 6 | 1 1 | 30 | | -0.011880 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.870042 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.465748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.004273 Printed all double excitations greater than 0.199954 ******************************************************************************* -------------------------- 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= 1.047475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2591811941 7.0526790539 2 0.6071110755 16.5203327331 3 1.0437239468 28.4011733242 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.071447423657617 @@ 4 2 -198.723517542320565 @@ 4 3 -198.286904671054145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1548 % Double Excitation Contribution (+/-): 0.0837 % / 99.7615 % ||T1||/||T2|| : 0.0394 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 | | -0.011122 | | 3 2 | 1 1 | 10 | | 0.011122 | | 6 7 | 1 1 | 37 | | 0.022557 | | 7 6 | 1 1 | 30 | | -0.022557 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.915222 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.366888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.007869 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3856 % Double Excitation Contribution (+/-): 0.0921 % / 99.5223 % ||T1||/||T2|| : 0.0622 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 | | -0.038987 | | 3 2 | 1 1 | 10 | | 0.038987 | | 6 7 | 1 1 | 37 | | -0.014273 | | 7 6 | 1 1 | 30 | | 0.014273 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.361899 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.910405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.012420 Printed all double excitations greater than 0.199614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4770 % Double Excitation Contribution (+/-): 0.5340 % / 1.9890 % ||T1||/||T2|| : 6.2158 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 | | 0.605140 | | 3 2 | 1 1 | 10 | | 0.605140 | | 6 7 | 1 1 | 37 | | 0.346032 | | 7 6 | 1 1 | 30 | | 0.346032 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.044833 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.044833 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.062131 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.062131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.031768 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.043724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.259329 7.056696 2 0.607405 16.528340 3 1.043717 28.400991 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.286911356133885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1549 % Double Excitation Contribution (+/-): 0.0837 % / 99.7613 % ||T1||/||T2|| : 0.0394 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 | | -0.011131 | | 3 2 | 1 1 | 10 | | 0.011131 | | 6 7 | 1 1 | 37 | | 0.022565 | | 7 6 | 1 1 | 30 | | -0.022565 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.915127 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.367118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.007872 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3861 % Double Excitation Contribution (+/-): 0.0921 % / 99.5218 % ||T1||/||T2|| : 0.0623 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 | | -0.039011 | | 3 2 | 1 1 | 10 | | 0.039011 | | 6 7 | 1 1 | 37 | | -0.014291 | | 7 6 | 1 1 | 30 | | 0.014291 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.362114 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.910298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.012427 Printed all double excitations greater than 0.199614 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4770 % Double Excitation Contribution (+/-): 0.5340 % / 1.9890 % ||T1||/||T2|| : 6.2158 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 | | 0.605140 | | 3 2 | 1 1 | 10 | | 0.605140 | | 6 7 | 1 1 | 37 | | 0.346032 | | 7 6 | 1 1 | 30 | | 0.346032 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.044833 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.044833 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.062131 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.062131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197461 Printed all double excitations greater than 0.031768 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= 0.607405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274385 7.466383 2 0.636933 17.331837 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= 0.636933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273478 7.441709 2 0.635191 17.284433 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= 0.635191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273531 7.443169 2 0.635295 17.287247 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= 0.635295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273528 7.443083 2 0.635289 17.287080 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.695340088855659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1656 % Double Excitation Contribution (+/-): 0.0830 % / 99.7514 % ||T1||/||T2|| : 0.0407 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 | | -0.011764 | | 3 2 | 1 1 | 10 | | 0.011764 | | 6 7 | 1 1 | 37 | | 0.023396 | | 7 6 | 1 1 | 30 | | -0.023396 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.906426 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.387214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.008139 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4790 % Double Excitation Contribution (+/-): 0.0917 % / 99.4293 % ||T1||/||T2|| : 0.0694 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 | | -0.043262 | | 3 2 | 1 1 | 10 | | 0.043262 | | 6 7 | 1 1 | 37 | | -0.017589 | | 7 6 | 1 1 | 30 | | 0.017589 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.380105 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.900082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.013842 Printed all double excitations greater than 0.199520 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283775 7.721924 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283509 7.714665 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283516 7.714855 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.047112911358624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1731 % Double Excitation Contribution (+/-): 0.0826 % / 99.7444 % ||T1||/||T2|| : 0.0416 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 | | -0.012197 | | 3 2 | 1 1 | 10 | | 0.012197 | | 6 7 | 1 1 | 37 | | 0.023954 | | 7 6 | 1 1 | 30 | | -0.023954 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.901046 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.399069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.008320 Printed all double excitations greater than 0.199827 ******************************************************************************* -------------------------- 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= 0.936824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5130264015 13.9601585212 2 0.6527541581 17.7623441902 3 0.7190520533 19.5664016890 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.817602216298667 @@ 5 2 -198.677874459722631 @@ 5 3 -198.611576564517605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3211 % Double Excitation Contribution : 7.6789 % ||T1||/||T2|| : 3.4674 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 | | 0.920021 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.123289 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.129632 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.129632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1390 % Double Excitation Contribution : 99.8610 % ||T1||/||T2|| : 0.0373 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 | | 0.021697 | | 3 7 | 1 1 | 90 | | -0.021697 | | 6 2 | 1 1 | 43 | | 0.012895 | | 7 3 | 1 1 | 50 | | -0.012895 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.692043 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.692043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.007457 Printed all double excitations greater than 0.199861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3626 % Double Excitation Contribution : 94.6374 % ||T1||/||T2|| : 0.2380 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 | | 0.168951 | | 5 1 | 1 3 | 29 | | 0.154302 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.661054 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.661054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.046314 Printed all double excitations greater than 0.194564 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= 0.719052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515745 14.034143 2 0.668500 18.190821 3 0.732564 19.934082 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= 0.732564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515590 14.029914 2 0.667592 18.166090 3 0.731783 19.912839 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= 0.731783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515598 14.030145 2 0.667644 18.167531 3 0.731829 19.914075 Converged root to diff. -0.000045 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.598799818566761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5672 % Double Excitation Contribution : 7.4328 % ||T1||/||T2|| : 3.5290 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 | | 0.920262 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124236 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.124114 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.124114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1592 % Double Excitation Contribution : 99.8408 % ||T1||/||T2|| : 0.0399 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 | | 0.023497 | | 3 7 | 1 1 | 90 | | -0.023497 | | 6 2 | 1 1 | 43 | | 0.013581 | | 7 3 | 1 1 | 50 | | -0.013581 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691154 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.007980 Printed all double excitations greater than 0.199841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2047 % Double Excitation Contribution : 94.7953 % ||T1||/||T2|| : 0.2343 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 | | 0.173327 | | 5 1 | 1 3 | 29 | | 0.143993 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.660923 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.660923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.045627 Printed all double excitations greater than 0.194726 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= 0.667644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516320 14.049771 2 0.671886 18.282945 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= 0.671886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516273 14.048514 2 0.671611 18.275460 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= 0.671611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516276 14.048592 2 0.671629 18.275948 Converged root to diff. -0.000018 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.658999884320707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6307 % Double Excitation Contribution : 7.3693 % ||T1||/||T2|| : 3.5454 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 | | 0.920313 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124461 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.122664 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.122664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054293 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1651 % Double Excitation Contribution : 99.8349 % ||T1||/||T2|| : 0.0407 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 | | 0.023994 | | 3 7 | 1 1 | 90 | | -0.023994 | | 6 2 | 1 1 | 43 | | 0.013779 | | 7 3 | 1 1 | 50 | | -0.013779 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.690906 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.690906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.008126 Printed all double excitations greater than 0.199835 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517887 14.092432 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517872 14.092026 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.812756174251348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7661 % Double Excitation Contribution : 7.2339 % ||T1||/||T2|| : 3.5810 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 | | 0.920362 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124937 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.119513 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.119513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.192630 Printed all double excitations greater than 0.053792 ******************************************************************************* -------------------------- 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= 0.468544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2066454961 5.6231099893 2 0.3294791243 8.9655830411 3 0.3317026102 9.0260871698 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.123983121718794 @@ 5 2 -199.001149493482160 @@ 5 3 -198.998926007596538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4110 % Double Excitation Contribution (+/-): 0.1156 % / 0.4735 % ||T1||/||T2|| : 12.9910 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 | | 0.985436 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003782 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010119 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011782 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010052 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006255 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003953 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004043 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008863 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008863 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003207 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003147 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003236 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013814 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003425 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012700 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005251 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006080 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006080 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008669 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005175 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003363 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003363 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011563 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011000 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005096 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003072 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006533 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004224 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003369 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004642 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005146 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006371 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003225 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003714 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004094 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007241 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004094 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007241 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004642 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003942 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005146 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006371 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003225 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003714 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005410 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009383 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005723 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004088 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003180 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003484 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005723 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004088 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003180 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003484 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004246 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003552 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004602 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004923 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006587 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004120 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005435 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004353 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004258 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003164 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006760 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008996 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004923 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006587 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004120 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005435 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004353 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004258 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003164 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006760 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008996 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008390 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003200 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003200 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004825 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004300 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009850 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004738 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003721 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011841 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004166 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004753 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004966 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003813 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003200 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008390 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003200 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004825 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004300 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009850 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004738 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003721 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011841 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004166 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004753 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004966 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2159 % Double Excitation Contribution (+/-): 0.0792 % / 99.7049 % ||T1||/||T2|| : 0.0465 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 | | -0.025601 | | 3 7 | 1 1 | 90 | | 0.025601 | | 6 2 | 1 1 | 43 | | 0.016721 | | 7 3 | 1 1 | 50 | | -0.016721 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697646 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.009294 Printed all double excitations greater than 0.199784 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6656 % Double Excitation Contribution (+/-): 0.0779 % / 99.2565 % ||T1||/||T2|| : 0.0819 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 | | -0.025480 | | 3 7 | 1 1 | 90 | | -0.025480 | | 5 1 | 1 3 | 29 | | -0.065069 | | 6 2 | 1 1 | 43 | | 0.016888 | | 7 3 | 1 1 | 50 | | 0.016888 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696012 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.016316 Printed all double excitations greater than 0.199333 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= 0.331703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206844 5.628521 2 0.332477 9.047156 3 0.334685 9.107243 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= 0.334685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206841 5.628431 2 0.332413 9.045427 3 0.334622 9.105524 Converged root to diff. 0.000063 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.996006770269673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4133 % Double Excitation Contribution (+/-): 0.1154 % / 0.4713 % ||T1||/||T2|| : 13.0166 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 | | 0.985442 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003781 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010100 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011760 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010045 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006251 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003950 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004042 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008859 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008859 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003203 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003146 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003238 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013800 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003418 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012665 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005238 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006067 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006067 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008663 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005169 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003358 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003358 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010994 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005094 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006522 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004218 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003365 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004628 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005134 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006358 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003220 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003709 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004095 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007236 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004095 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007236 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004628 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003938 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005134 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006358 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003220 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003709 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005411 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009363 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005726 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004084 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003184 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003488 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005726 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004084 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003184 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003488 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004247 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003555 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004603 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004915 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006584 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004118 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005438 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004357 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004256 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003163 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006751 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008985 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004915 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006584 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004118 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005438 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004357 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004256 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003163 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006751 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008985 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008375 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003199 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003199 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004818 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004296 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009831 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004728 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003719 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011572 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004120 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004739 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004963 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003811 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003199 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008375 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003199 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004818 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004296 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009831 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004728 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003719 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011572 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004120 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004739 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004963 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.003064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2194 % Double Excitation Contribution (+/-): 0.0790 % / 99.7016 % ||T1||/||T2|| : 0.0469 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 | | -0.025856 | | 3 7 | 1 1 | 90 | | 0.025856 | | 6 2 | 1 1 | 43 | | 0.016831 | | 7 3 | 1 1 | 50 | | -0.016831 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697619 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.009367 Printed all double excitations greater than 0.199781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6523 % Double Excitation Contribution (+/-): 0.0777 % / 99.2700 % ||T1||/||T2|| : 0.0810 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 | | -0.025758 | | 3 7 | 1 1 | 90 | | -0.025758 | | 5 1 | 1 3 | 29 | | -0.063758 | | 6 2 | 1 1 | 43 | | 0.016984 | | 7 3 | 1 1 | 50 | | 0.016984 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.696044 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.696044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.016154 Printed all double excitations greater than 0.199347 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= 0.332413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206844 5.628498 2 0.332462 9.046744 Converged root to diff. -0.000048 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.998166882585622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4133 % Double Excitation Contribution (+/-): 0.1154 % / 0.4713 % ||T1||/||T2|| : 13.0166 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 | | 0.985442 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003781 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010100 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011760 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010045 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006251 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003950 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004042 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008859 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008859 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003203 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003146 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003238 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013800 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003418 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012665 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005238 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006067 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006067 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008663 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005169 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003358 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003358 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010994 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005094 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006522 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004218 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003365 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004628 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005134 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006358 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003220 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003709 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004095 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007236 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004095 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007236 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004628 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003938 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005134 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006358 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003220 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003709 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005411 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009363 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005726 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004084 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005236 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003184 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003488 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005726 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004084 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005236 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003184 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003488 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004247 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003555 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004603 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004915 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006584 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004118 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005438 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004357 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004256 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003163 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006751 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008985 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004915 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006584 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004118 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005438 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004357 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004256 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003163 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006751 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008985 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003315 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003315 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008375 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003199 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003199 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004818 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004296 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009831 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004728 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003175 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003719 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011572 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004120 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004739 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004963 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003811 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003315 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003315 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003199 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008375 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003199 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004818 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004296 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009831 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004728 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003175 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003719 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011572 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004120 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004739 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004963 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199412 Printed all double excitations greater than 0.003064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2194 % Double Excitation Contribution (+/-): 0.0790 % / 99.7016 % ||T1||/||T2|| : 0.0469 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 | | -0.025856 | | 3 7 | 1 1 | 90 | | 0.025856 | | 6 2 | 1 1 | 43 | | 0.016831 | | 7 3 | 1 1 | 50 | | -0.016831 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.697619 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.009367 Printed all double excitations greater than 0.199781 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207013 5.633120 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207013 5.633115 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 -199.123615427727771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4145 % Double Excitation Contribution (+/-): 0.1153 % / 0.4702 % ||T1||/||T2|| : 13.0309 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 | | 0.985442 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003780 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010083 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011741 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.010038 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006248 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.003947 | | 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.004041 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008852 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008852 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003199 | | 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | -0.003145 | | 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003240 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013788 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.003411 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.003064 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.003064 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012628 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005229 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.004604 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006057 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006057 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.008654 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005164 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003354 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003354 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011531 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.010989 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005091 | | 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003071 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.006511 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004215 | | 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003363 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004616 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005125 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006348 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003215 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003705 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004094 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007234 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004094 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007234 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004616 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003934 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005125 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006348 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003215 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003705 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005412 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.009347 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005725 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004079 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005237 | | 2 2 6 2 | 2 3 1 1 | 84 42 | (-) 4020 | -0.003188 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003491 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005725 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004079 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005237 | | 1 3 5 3 | 8 3 2 1 | 77 49 | (-) 4685 | -0.003188 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003491 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004248 | | 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003558 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.004604 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004907 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.006582 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.004116 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.005442 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003544 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004361 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004255 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003162 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.006742 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008978 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004907 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.006582 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.004116 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.005442 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003544 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004361 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004255 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003162 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.006742 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008978 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003314 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003314 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008354 | | 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003198 | | 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003198 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004814 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004293 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009805 | | 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003219 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004720 | | 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003174 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003718 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.011508 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004097 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004729 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004958 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003809 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003314 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003314 | | 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003198 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008354 | | 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003198 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004814 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004293 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009805 | | 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003219 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004720 | | 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003174 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003718 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.011508 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004097 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004729 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004958 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003061 ******************************************************************************* -------------------------- 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= 0.876485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159688372 5.8768110068 2 0.6210775834 16.9003807461 3 0.8740148532 23.7831539751 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.114659780593030 @@ 6 2 -198.709551034404086 @@ 6 3 -198.456613764623484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1636 % Double Excitation Contribution : 22.8364 % ||T1||/||T2|| : 1.8382 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 | | 0.872166 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.442815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.175686 Printed all double excitations greater than 0.095575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0736 % Double Excitation Contribution : 81.9264 % ||T1||/||T2|| : 0.4697 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 | | 0.409336 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.867322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.085026 Printed all double excitations greater than 0.181026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3002 % Double Excitation Contribution : 7.6998 % ||T1||/||T2|| : 3.4623 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 | | 0.950153 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.165495 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.069221 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060860 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056550 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.055497 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= 0.874015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215983 5.877186 2 0.621155 16.902485 3 0.874009 23.782988 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.456619859436046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1700 % Double Excitation Contribution : 22.8300 % ||T1||/||T2|| : 1.8385 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 | | 0.872202 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.442741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.175693 Printed all double excitations greater than 0.095561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0706 % Double Excitation Contribution : 81.9294 % ||T1||/||T2|| : 0.4696 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 | | 0.409300 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.867339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.085019 Printed all double excitations greater than 0.181030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3002 % Double Excitation Contribution : 7.6998 % ||T1||/||T2|| : 3.4623 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 | | 0.950153 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.165495 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.069221 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060860 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056550 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.055497 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= 0.621155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217354 5.914498 2 0.628462 17.101322 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= 0.628462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217315 5.913440 2 0.628265 17.095960 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= 0.628265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217316 5.913467 2 0.628270 17.096107 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.702358223117585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7905 % Double Excitation Contribution : 22.2095 % ||T1||/||T2|| : 1.8715 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 | | 0.875740 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.435897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.176398 Printed all double excitations greater than 0.094254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7996 % Double Excitation Contribution : 82.2004 % ||T1||/||T2|| : 0.4653 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 | | 0.405549 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.868333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.084379 Printed all double excitations greater than 0.181329 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219280 5.966908 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219271 5.966679 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.111357203968197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6328 % Double Excitation Contribution : 21.3672 % ||T1||/||T2|| : 1.9184 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 | | 0.880518 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.426441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.177350 Printed all double excitations greater than 0.092449 ******************************************************************************* -------------------------- 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= 0.851381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2014484885 5.4816922191 2 0.5371438303 14.6164271430 3 0.8492339290 23.1088307259 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.129180129305666 @@ 6 2 -198.793484787479173 @@ 6 3 -198.481394688814305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2999 % Double Excitation Contribution (+/-): 0.1449 % / 4.5552 % ||T1||/||T2|| : 4.5029 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 | | 0.967492 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.193940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1039 % Double Excitation Contribution (+/-): 1.8528 % / 64.0433 % ||T1||/||T2|| : 0.7194 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 | | -0.143909 | | 5 2 | 1 1 | 22 | | 0.550076 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.769565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.116797 Printed all double excitations greater than 0.162353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5536 % Double Excitation Contribution (+/-): 0.6140 % / 1.8325 % ||T1||/||T2|| : 6.3147 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 | | 0.962709 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.079405 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057183 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.035954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031282 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= 0.849234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201452 5.481798 2 0.537214 14.618336 3 0.849224 23.108566 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.481404431830782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3012 % Double Excitation Contribution (+/-): 0.1450 % / 4.5538 % ||T1||/||T2|| : 4.5036 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 | | 0.967498 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.193904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195245 Printed all double excitations greater than 0.043353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1021 % Double Excitation Contribution (+/-): 1.8528 % / 64.0450 % ||T1||/||T2|| : 0.7194 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 | | -0.143910 | | 5 2 | 1 1 | 22 | | 0.550060 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.769576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.116794 Printed all double excitations greater than 0.162355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5536 % Double Excitation Contribution (+/-): 0.6140 % / 1.8325 % ||T1||/||T2|| : 6.3147 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 | | 0.962709 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.079405 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057183 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.035954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031282 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= 0.537214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202609 5.513267 2 0.546893 14.881729 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= 0.546893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202583 5.512575 2 0.546617 14.874216 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= 0.546617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202584 5.512588 2 0.546625 14.874424 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.784003575301199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5014 % Double Excitation Contribution (+/-): 0.1451 % / 4.3535 % ||T1||/||T2|| : 4.6075 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 | | 0.968562 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.188898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6455 % Double Excitation Contribution (+/-): 1.8649 % / 64.4896 % ||T1||/||T2|| : 0.7121 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 | | -0.147590 | | 5 2 | 1 1 | 22 | | 0.544506 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.771690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.116010 Printed all double excitations greater than 0.162917 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203712 5.543299 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203713 5.543308 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 -199.126915800750169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6806 % Double Excitation Contribution (+/-): 0.1455 % / 4.1740 % ||T1||/||T2|| : 4.7065 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 | | 0.969511 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.184292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 ******************************************************************************* -------------------------- 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= 0.876485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159688372 5.8768110068 2 0.6210775834 16.9003807461 3 0.8740148532 23.7831539751 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.114659780593030 @@ 7 2 -198.709551034404086 @@ 7 3 -198.456613764623484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1636 % Double Excitation Contribution : 22.8364 % ||T1||/||T2|| : 1.8382 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 | | 0.872166 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.442815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.175686 Printed all double excitations greater than 0.095575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0736 % Double Excitation Contribution : 81.9264 % ||T1||/||T2|| : 0.4697 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 | | 0.409336 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.867322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.085026 Printed all double excitations greater than 0.181026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3002 % Double Excitation Contribution : 7.6998 % ||T1||/||T2|| : 3.4623 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 | | 0.950153 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.165495 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.069221 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060860 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056204 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.055497 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= 0.874015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215983 5.877186 2 0.621155 16.902485 3 0.874009 23.782988 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.456619859436046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1700 % Double Excitation Contribution : 22.8300 % ||T1||/||T2|| : 1.8385 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 | | 0.872202 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.442741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.175693 Printed all double excitations greater than 0.095561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0706 % Double Excitation Contribution : 81.9294 % ||T1||/||T2|| : 0.4696 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 | | 0.409300 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.867339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.085019 Printed all double excitations greater than 0.181030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3002 % Double Excitation Contribution : 7.6998 % ||T1||/||T2|| : 3.4623 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 | | 0.950153 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.165495 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.069221 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060860 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056204 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.192146 Printed all double excitations greater than 0.055497 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= 0.621155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217354 5.914498 2 0.628462 17.101322 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= 0.628462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217315 5.913440 2 0.628265 17.095960 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= 0.628265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217316 5.913467 2 0.628270 17.096107 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.702358223117557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7905 % Double Excitation Contribution : 22.2095 % ||T1||/||T2|| : 1.8715 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 | | 0.875740 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.435897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.176398 Printed all double excitations greater than 0.094254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7996 % Double Excitation Contribution : 82.2004 % ||T1||/||T2|| : 0.4653 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 | | 0.405549 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.868333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.084379 Printed all double excitations greater than 0.181329 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219280 5.966908 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.219280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.219271 5.966679 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.111357203968197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6328 % Double Excitation Contribution : 21.3672 % ||T1||/||T2|| : 1.9184 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 | | 0.880518 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.426441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.177350 Printed all double excitations greater than 0.092449 ******************************************************************************* -------------------------- 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= 0.851381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2014484885 5.4816922191 2 0.5371438303 14.6164271430 3 0.8492339290 23.1088307259 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.129180129305666 @@ 7 2 -198.793484787479144 @@ 7 3 -198.481394688814305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2999 % Double Excitation Contribution (+/-): 0.1449 % / 4.5552 % ||T1||/||T2|| : 4.5029 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 | | 0.967492 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.193940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1039 % Double Excitation Contribution (+/-): 1.8528 % / 64.0433 % ||T1||/||T2|| : 0.7194 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 | | -0.143909 | | 5 3 | 1 1 | 25 | | 0.550076 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.769565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.116797 Printed all double excitations greater than 0.162353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5536 % Double Excitation Contribution (+/-): 0.6140 % / 1.8325 % ||T1||/||T2|| : 6.3147 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 | | 0.962709 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.079405 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057183 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.035954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031282 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= 0.849234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201452 5.481798 2 0.537214 14.618336 3 0.849224 23.108566 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.481404431830754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3012 % Double Excitation Contribution (+/-): 0.1450 % / 4.5538 % ||T1||/||T2|| : 4.5036 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 | | 0.967498 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.193904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.195245 Printed all double excitations greater than 0.043353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.1021 % Double Excitation Contribution (+/-): 1.8528 % / 64.0450 % ||T1||/||T2|| : 0.7194 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 | | -0.143910 | | 5 3 | 1 1 | 25 | | 0.550060 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.769576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.116794 Printed all double excitations greater than 0.162355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5536 % Double Excitation Contribution (+/-): 0.6140 % / 1.8325 % ||T1||/||T2|| : 6.3147 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 | | 0.962709 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.079405 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057183 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.035954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031282 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= 0.537214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202609 5.513267 2 0.546893 14.881729 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= 0.546893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202583 5.512575 2 0.546617 14.874216 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= 0.546617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202584 5.512588 2 0.546625 14.874424 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.784003575301199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5014 % Double Excitation Contribution (+/-): 0.1451 % / 4.3535 % ||T1||/||T2|| : 4.6075 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 | | 0.968562 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.188898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.6455 % Double Excitation Contribution (+/-): 1.8649 % / 64.4896 % ||T1||/||T2|| : 0.7121 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 | | -0.147590 | | 5 3 | 1 1 | 25 | | 0.544506 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.771690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.116010 Printed all double excitations greater than 0.162917 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203712 5.543299 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203713 5.543308 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 -199.126915800750169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6806 % Double Excitation Contribution (+/-): 0.1455 % / 4.1740 % ||T1||/||T2|| : 4.7065 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 | | 0.969511 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.184292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195633 Printed all double excitations greater than 0.041566 ******************************************************************************* -------------------------- 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= 0.991560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3136692213 8.5353736955 2 0.6483887442 17.6435552353 3 0.9893647251 26.9219836572 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.016959396509833 @@ 8 2 -198.682239873625434 @@ 8 3 -198.341263892751670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0495 % Double Excitation Contribution : 99.9505 % ||T1||/||T2|| : 0.0223 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 | | 0.012088 | | 3 6 | 1 1 | 30 | | -0.012088 | | 6 3 | 1 1 | 17 | | -0.008185 | | 7 2 | 1 1 | 10 | | 0.008185 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698577 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.004451 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1336 % Double Excitation Contribution : 99.8664 % ||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 7 | 1 1 | 37 | | 0.021194 | | 3 6 | 1 1 | 30 | | 0.021194 | | 6 3 | 1 1 | 17 | | 0.012698 | | 7 2 | 1 1 | 10 | | 0.012698 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692302 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.692302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.007311 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3287 % Double Excitation Contribution : 6.6713 % ||T1||/||T2|| : 3.7403 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 | | -0.676181 | | 3 6 | 1 1 | 30 | | 0.676180 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.119696 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.119696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193214 Printed all double excitations greater than 0.051658 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= 0.989365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313730 8.537038 2 0.648567 17.648412 3 0.989360 26.921863 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.341268315993858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0495 % Double Excitation Contribution : 99.9505 % ||T1||/||T2|| : 0.0223 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 | | 0.012091 | | 3 6 | 1 1 | 30 | | -0.012091 | | 6 3 | 1 1 | 17 | | -0.008185 | | 7 2 | 1 1 | 10 | | 0.008185 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698577 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.004451 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1337 % Double Excitation Contribution : 99.8663 % ||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 7 | 1 1 | 37 | | 0.021203 | | 3 6 | 1 1 | 30 | | 0.021203 | | 6 3 | 1 1 | 17 | | 0.012698 | | 7 2 | 1 1 | 10 | | 0.012698 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.692294 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.692294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.007314 Printed all double excitations greater than 0.199866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3287 % Double Excitation Contribution : 6.6713 % ||T1||/||T2|| : 3.7403 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 | | -0.676181 | | 3 6 | 1 1 | 30 | | 0.676180 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.119696 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.119696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193214 Printed all double excitations greater than 0.051658 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= 0.648567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322572 8.777637 2 0.673113 18.316346 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= 0.673113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321976 8.761399 2 0.671531 18.273298 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= 0.671531 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322014 8.762451 2 0.671634 18.276095 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= 0.671634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322012 8.762382 2 0.671627 18.275913 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.659001170093120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0520 % Double Excitation Contribution : 99.9480 % ||T1||/||T2|| : 0.0228 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 | | 0.012488 | | 3 6 | 1 1 | 30 | | -0.012488 | | 6 3 | 1 1 | 17 | | -0.008339 | | 7 2 | 1 1 | 10 | | 0.008339 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698510 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.004562 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1651 % Double Excitation Contribution : 99.8349 % ||T1||/||T2|| : 0.0407 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 | | 0.024003 | | 3 6 | 1 1 | 30 | | 0.024003 | | 6 3 | 1 1 | 17 | | 0.013772 | | 7 2 | 1 1 | 10 | | 0.013772 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.690910 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.690910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.008127 Printed all double excitations greater than 0.199835 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330004 8.979864 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329832 8.975197 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329836 8.975298 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 -199.000792490258135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0543 % Double Excitation Contribution : 99.9457 % ||T1||/||T2|| : 0.0233 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 | | 0.012830 | | 3 6 | 1 1 | 30 | | -0.012830 | | 6 3 | 1 1 | 17 | | -0.008491 | | 7 2 | 1 1 | 10 | | 0.008491 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.698459 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.698459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.004661 Printed all double excitations greater than 0.199946 ******************************************************************************* -------------------------- 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= 0.965566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3171735732 8.6307319613 2 0.5588994223 15.2084269144 3 0.9637579524 26.2251879279 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.013455044616563 @@ 8 2 -198.771729195522767 @@ 8 3 -198.366870665412904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2014 % Double Excitation Contribution (+/-): 0.0803 % / 99.7183 % ||T1||/||T2|| : 0.0449 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 | | -0.024468 | | 3 6 | 1 1 | 30 | | -0.024468 | | 6 3 | 1 1 | 17 | | 0.016264 | | 7 2 | 1 1 | 10 | | 0.016264 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697771 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.008975 Printed all double excitations greater than 0.199799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3523 % Double Excitation Contribution (+/-): 0.0972 % / 99.5505 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.033004 | | 3 6 | 1 1 | 30 | | 0.033004 | | 6 3 | 1 1 | 17 | | -0.021589 | | 7 2 | 1 1 | 10 | | 0.021589 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691709 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.691709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.011872 Printed all double excitations greater than 0.199647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7463 % Double Excitation Contribution (+/-): 0.5322 % / 1.7215 % ||T1||/||T2|| : 6.5858 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 | | 0.684782 | | 3 6 | 1 1 | 30 | | 0.684782 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.058569 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.058569 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040454 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030024 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= 0.963758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317223 8.632074 2 0.559051 15.212550 3 0.963751 26.225005 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.366877381153671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2014 % Double Excitation Contribution (+/-): 0.0803 % / 99.7183 % ||T1||/||T2|| : 0.0449 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 | | -0.024473 | | 3 6 | 1 1 | 30 | | -0.024473 | | 6 3 | 1 1 | 17 | | 0.016263 | | 7 2 | 1 1 | 10 | | 0.016263 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697771 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.008976 Printed all double excitations greater than 0.199798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3526 % Double Excitation Contribution (+/-): 0.0972 % / 99.5503 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.033020 | | 3 6 | 1 1 | 30 | | 0.033020 | | 6 3 | 1 1 | 17 | | -0.021591 | | 7 2 | 1 1 | 10 | | 0.021591 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.691702 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.691702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.011875 Printed all double excitations greater than 0.199647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7463 % Double Excitation Contribution (+/-): 0.5322 % / 1.7215 % ||T1||/||T2|| : 6.5858 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 | | 0.684782 | | 3 6 | 1 1 | 30 | | 0.684782 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.058569 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.058569 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040454 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197733 Printed all double excitations greater than 0.030024 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= 0.559051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327412 8.909345 2 0.588428 16.011940 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= 0.588428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326726 8.890669 2 0.586558 15.961052 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= 0.586558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326770 8.891859 2 0.586678 15.964310 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= 0.586678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326767 8.891783 2 0.586670 15.964102 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.743958661059622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2129 % Double Excitation Contribution (+/-): 0.0794 % / 99.7077 % ||T1||/||T2|| : 0.0462 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 | | -0.025374 | | 3 6 | 1 1 | 30 | | -0.025374 | | 6 3 | 1 1 | 17 | | 0.016619 | | 7 2 | 1 1 | 10 | | 0.016619 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697670 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.009228 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4417 % Double Excitation Contribution (+/-): 0.0970 % / 99.4612 % ||T1||/||T2|| : 0.0666 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 | | -0.037859 | | 3 6 | 1 1 | 30 | | 0.037859 | | 6 3 | 1 1 | 17 | | -0.023681 | | 7 2 | 1 1 | 10 | | 0.023681 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.689897 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.689897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.013293 Printed all double excitations greater than 0.199558 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332582 9.050024 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332459 9.046657 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332461 9.046729 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 -198.998167444583771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2194 % Double Excitation Contribution (+/-): 0.0790 % / 99.7016 % ||T1||/||T2|| : 0.0469 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 | | -0.025859 | | 3 6 | 1 1 | 30 | | -0.025859 | | 6 3 | 1 1 | 17 | | 0.016837 | | 7 2 | 1 1 | 10 | | 0.016837 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.697619 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.697619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.009369 Printed all double excitations greater than 0.199780 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7409257576 Total MP2 energy: -199.3065055426 Total CC2 energy: -199.3157453558 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9558985 | 26.01132 | 209795.471 | 89.82 | | ^1Ag | 2 | 1.0737482 | 29.21817 | 235660.486 | 95.60 | | ^1Ag | 3 | 1.0969272 | 29.84891 | 240747.683 | 90.92 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8721702 | 23.73296 | 191419.242 | 98.62 | | ^3Ag | 2 | 0.9982887 | 27.16482 | 219099.042 | 99.02 | | ^3Ag | 3 | 1.0480056 | 28.51768 | 230010.648 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1468162 | 3.99507 | 32222.438 | 95.03 | | ^1B3u | 2 | 0.9356618 | 25.46065 | 205354.025 | 92.71 | | ^1B3u | 3 | 0.9660174 | 26.28667 | 212016.310 | 93.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1025005 | 2.78918 | 22496.255 | 98.66 | | ^3B3u | 2 | 0.9105011 | 24.77600 | 199831.900 | 98.49 | | ^3B3u | 3 | 0.9453257 | 25.72362 | 207474.999 | 95.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1468162 | 3.99507 | 32222.438 | 95.03 | | ^1B2u | 2 | 0.9356618 | 25.46065 | 205354.025 | 92.71 | | ^1B2u | 3 | 0.9660174 | 26.28667 | 212016.310 | 93.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1025005 | 2.78918 | 22496.255 | 98.66 | | ^3B2u | 2 | 0.9105011 | 24.77600 | 199831.900 | 98.49 | | ^3B2u | 3 | 0.9453257 | 25.72362 | 207474.999 | 95.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0769005 | 29.30395 | 236352.342 | 93.96 | | ^1B1g | 2 | 1.0787750 | 29.35496 | 236763.732 | 93.07 | | ^1B1g | 3 | 1.1209655 | 30.50302 | 246023.479 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0480055 | 28.51768 | 230010.608 | 98.43 | | ^3B1g | 2 | 1.0768748 | 29.30325 | 236346.697 | 97.40 | | ^3B1g | 3 | 1.1096756 | 30.19581 | 243545.652 | 96.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5363116 | 14.59378 | 117706.785 | 96.83 | | ^1B1u | 2 | 0.9769581 | 26.58438 | 214417.524 | 94.39 | | ^1B1u | 3 | 1.0357869 | 28.18520 | 227328.951 | 92.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2154584 | 5.86292 | 47287.655 | 99.53 | | ^3B1u | 2 | 0.9170778 | 24.95496 | 201275.301 | 98.44 | | ^3B1u | 3 | 0.9536623 | 25.95047 | 209304.686 | 98.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2530146 | 6.88488 | 55530.291 | 93.57 | | ^1B2g | 2 | 0.8578661 | 23.34372 | 188279.851 | 93.95 | | ^1B2g | 3 | 1.0371130 | 28.22128 | 227620.001 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2195530 | 5.97434 | 48186.318 | 98.45 | | ^3B2g | 2 | 0.8374011 | 22.78684 | 183788.292 | 97.82 | | ^3B2g | 3 | 1.0232242 | 27.84335 | 224571.756 | 96.99 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2530146 | 6.88488 | 55530.291 | 93.57 | | ^1B3g | 2 | 0.8578661 | 23.34372 | 188279.851 | 93.95 | | ^1B3g | 3 | 1.0371130 | 28.22128 | 227620.001 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2195530 | 5.97434 | 48186.318 | 98.45 | | ^3B3g | 2 | 0.8374011 | 22.78684 | 183788.292 | 97.82 | | ^3B3g | 3 | 1.0232242 | 27.84335 | 224571.756 | 96.99 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9757856 | 26.55248 | 214160.186 | 94.60 | | ^1Au | 2 | 0.9769589 | 26.58440 | 214417.696 | 94.39 | | ^1Au | 3 | 1.2214600 | 33.23762 | 268079.484 | 92.76 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9536621 | 25.95047 | 209304.647 | 98.01 | | ^3Au | 2 | 0.9762316 | 26.56461 | 214258.064 | 97.71 | | ^3Au | 3 | 1.2056158 | 32.80647 | 264602.071 | 96.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.3598468465 2 ^1Ag -198.2419971667 3 ^1Ag -198.2188181919 1 ^3Ag -198.4435751061 2 ^3Ag -198.3174566590 3 ^3Ag -198.2677397215 1 ^1B3u -199.1689291256 2 ^1B3u -198.3800835650 3 ^1B3u -198.3497279573 1 ^3B3u -199.2132448761 2 ^3B3u -198.4052442188 3 ^3B3u -198.3704196961 1 ^1B2u -199.1689291256 2 ^1B2u -198.3800835650 3 ^1B2u -198.3497279573 1 ^3B2u -199.2132448761 2 ^3B2u -198.4052442188 3 ^3B2u -198.3704196961 1 ^1B1g -198.2388448376 2 ^1B1g -198.2369704053 3 ^1B1g -198.1947798960 1 ^3B1g -198.2677399033 2 ^3B1g -198.2388705605 3 ^3B1g -198.2060697071 1 ^1B1u -198.7794337754 2 ^1B1u -198.3387872228 3 ^1B1u -198.2799584335 1 ^3B1u -199.1002869459 2 ^3B1u -198.3986675973 3 ^3B1u -198.3620830282 1 ^1B2g -199.0627307295 2 ^1B2g -198.4578792241 3 ^1B2g -198.2786323127 1 ^3B2g -199.0961923352 2 ^3B2g -198.4783442763 3 ^3B2g -198.2925211386 1 ^1B3g -199.0627307295 2 ^1B3g -198.4578792241 3 ^1B3g -198.2786323127 1 ^3B3g -199.0961923352 2 ^3B3g -198.4783442763 3 ^3B3g -198.2925211386 1 ^1Au -198.3399597416 2 ^1Au -198.3387864406 3 ^1Au -198.0942853392 1 ^3Au -198.3620832065 2 ^3Au -198.3395137779 3 ^3Au -198.1101296016 Total SCF energy: -198.7409257576 Total RSTAR energy: -199.3157453558 Total CCSD energy: -199.3097092885 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4438287 | 12.07719 | 97409.144 | 0.32 | | ^1Ag | 2 | 0.8263555 | 22.48628 | 181364.062 | 45.84 | | ^1Ag | 3 | 0.9934144 | 27.03218 | 218029.258 | 30.37 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8603149 | 23.41036 | 188817.300 | 97.99 | | ^3Ag | 2 | 0.9924106 | 27.00487 | 217808.949 | 98.86 | | ^3Ag | 3 | 1.0474786 | 28.50334 | 229894.974 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1411637 | 3.84126 | 30981.858 | 92.21 | | ^1B3u | 2 | 0.8513025 | 23.16512 | 186839.301 | 7.32 | | ^1B3u | 3 | 0.9504845 | 25.86400 | 208607.225 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0989169 | 2.69167 | 21709.752 | 98.31 | | ^3B3u | 2 | 0.7926598 | 21.56937 | 173968.705 | 15.64 | | ^3B3u | 3 | 0.9111279 | 24.79305 | 199969.466 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1411637 | 3.84126 | 30981.858 | 92.21 | | ^1B2u | 2 | 0.8513025 | 23.16512 | 186839.301 | 7.32 | | ^1B2u | 3 | 0.9504845 | 25.86400 | 208607.225 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0989169 | 2.69167 | 21709.752 | 98.31 | | ^3B2u | 2 | 0.7926598 | 21.56937 | 173968.705 | 15.64 | | ^3B2u | 3 | 0.9111279 | 24.79305 | 199969.466 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4383331 | 11.92765 | 96202.984 | 0.07 | | ^1B1g | 2 | 0.9469964 | 25.76908 | 207841.674 | 1.52 | | ^1B1g | 3 | 1.0839292 | 29.49521 | 237894.949 | 95.37 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4288124 | 11.66858 | 94113.443 | 0.28 | | ^3B1g | 2 | 0.8680836 | 23.62176 | 190522.332 | 2.90 | | ^3B1g | 3 | 1.0474755 | 28.50326 | 229894.287 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5334277 | 14.51531 | 117073.845 | 94.74 | | ^1B1u | 2 | 0.9151825 | 24.90338 | 200859.338 | 3.36 | | ^1B1u | 3 | 0.9368244 | 25.49229 | 205609.190 | 14.31 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2002414 | 5.44885 | 43947.908 | 99.48 | | ^3B1u | 2 | 0.4667135 | 12.69992 | 102431.772 | 0.37 | | ^3B1u | 3 | 0.4685436 | 12.74972 | 102833.441 | 0.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2337482 | 6.36061 | 51301.808 | 86.57 | | ^1B2g | 2 | 0.7612373 | 20.71432 | 167072.264 | 12.64 | | ^1B2g | 3 | 0.8764848 | 23.85037 | 192366.182 | 94.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2108379 | 5.73719 | 46273.566 | 97.44 | | ^3B2g | 2 | 0.6864265 | 18.67862 | 150653.212 | 25.48 | | ^3B2g | 3 | 0.8513807 | 23.16725 | 186856.456 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2337482 | 6.36061 | 51301.808 | 86.57 | | ^1B3g | 2 | 0.7612373 | 20.71432 | 167072.264 | 12.64 | | ^1B3g | 3 | 0.8764848 | 23.85037 | 192366.182 | 94.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2108379 | 5.73719 | 46273.566 | 97.44 | | ^3B3g | 2 | 0.6864265 | 18.67862 | 150653.212 | 25.48 | | ^3B3g | 3 | 0.8513807 | 23.16725 | 186856.456 | 98.24 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4642737 | 12.63353 | 101896.295 | 0.09 | | ^1Au | 2 | 0.9151824 | 24.90338 | 200859.311 | 3.36 | | ^1Au | 3 | 0.9915602 | 26.98173 | 217622.315 | 95.35 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4667132 | 12.69991 | 102431.714 | 0.37 | | ^3Au | 2 | 0.8300088 | 22.58569 | 182165.871 | 3.68 | | ^3Au | 3 | 0.9655664 | 26.27440 | 211917.326 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8658805683 2 ^1Ag -198.4833538124 3 ^1Ag -198.3162948835 1 ^3Ag -198.4493943601 2 ^3Ag -198.3172986882 3 ^3Ag -198.2622307057 1 ^1B3u -199.1685455541 2 ^1B3u -198.4584067860 3 ^1B3u -198.3592248272 1 ^3B3u -199.2107923813 2 ^3B3u -198.5170495378 3 ^3B3u -198.3985813510 1 ^1B2u -199.1685455541 2 ^1B2u -198.4584067860 3 ^1B2u -198.3592248272 1 ^3B2u -199.2107923813 2 ^3B2u -198.5170495378 3 ^3B2u -198.3985813510 1 ^1B1g -198.8713762371 2 ^1B1g -198.3627129338 3 ^1B1g -198.2257801372 1 ^3B1g -198.8808968848 2 ^3B1g -198.4416256635 3 ^3B1g -198.2622338353 1 ^1B1u -198.7762815951 2 ^1B1u -198.3945267997 3 ^1B1u -198.3728848770 1 ^3B1u -199.1094678859 2 ^3B1u -198.8429957911 3 ^3B1u -198.8411656510 1 ^1B2g -199.0759610515 2 ^1B2g -198.5484720361 3 ^1B2g -198.4332244647 1 ^3B2g -199.0988714046 2 ^3B2g -198.6232827399 3 ^3B2g -198.4583286244 1 ^1B3g -199.0759610515 2 ^1B3g -198.5484720361 3 ^1B3g -198.4332244647 1 ^3B3g -199.0988714046 2 ^3B3g -198.6232827399 3 ^3B3g -198.4583286244 1 ^1Au -198.8454356025 2 ^1Au -198.3945269217 3 ^1Au -198.3181490559 1 ^3Au -198.8429960555 2 ^3Au -198.4797005016 3 ^3Au -198.3441428974 Total SCF energy: -198.7409257576 Total RSTAR energy: -199.3097092885 Total CC3 energy: -199.3306286178 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2974546 | 8.09415 | 65283.736 | 0.09 | | ^1Ag | 2 | 0.3066971 | 8.34565 | 67312.241 | 0.20 | | ^1Ag | 3 | 0.7017717 | 19.09618 | 154021.094 | 19.41 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8567536 | 23.31345 | 188035.678 | 97.31 | | ^3Ag | 2 | 0.9903358 | 26.94841 | 217353.580 | 98.23 | | ^3Ag | 3 | 1.0437172 | 28.40099 | 229069.454 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1374543 | 3.74032 | 30167.726 | 89.25 | | ^1B3u | 2 | 0.7086882 | 19.28439 | 155539.084 | 7.72 | | ^1B3u | 3 | 0.9458407 | 25.73763 | 207588.039 | 92.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0986779 | 2.68516 | 21657.296 | 97.76 | | ^3B3u | 2 | 0.6480217 | 17.63357 | 142224.332 | 15.69 | | ^3B3u | 3 | 0.9064412 | 24.66552 | 198940.846 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1374543 | 3.74032 | 30167.726 | 89.25 | | ^1B2u | 2 | 0.7086882 | 19.28439 | 155539.084 | 7.72 | | ^1B2u | 3 | 0.9458407 | 25.73763 | 207588.039 | 92.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0986779 | 2.68516 | 21657.296 | 97.76 | | ^3B2u | 2 | 0.6480217 | 17.63357 | 142224.332 | 15.69 | | ^3B2u | 3 | 0.9064412 | 24.66552 | 198940.846 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2974548 | 8.09416 | 65283.775 | 0.05 | | ^1B1g | 2 | 0.7094565 | 19.30529 | 155707.700 | 0.16 | | ^1B1g | 3 | 1.0603087 | 28.85247 | 232710.863 | 1.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2835157 | 7.71485 | 62224.505 | 0.17 | | ^3B1g | 2 | 0.6352885 | 17.28708 | 139429.714 | 0.48 | | ^3B1g | 3 | 1.0437173 | 28.40099 | 229069.459 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5178724 | 14.09203 | 113659.863 | 92.77 | | ^1B1u | 2 | 0.6716287 | 18.27595 | 147405.467 | 0.17 | | ^1B1u | 3 | 0.7318288 | 19.91407 | 160617.854 | 5.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2070132 | 5.63312 | 45434.143 | 99.41 | | ^3B1u | 2 | 0.3324617 | 9.04674 | 72966.916 | 0.22 | | ^3B1u | 3 | 0.3346218 | 9.10552 | 73441.006 | 0.65 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2192714 | 5.96668 | 48124.512 | 78.63 | | ^1B2g | 2 | 0.6282704 | 17.09611 | 137889.412 | 17.80 | | ^1B2g | 3 | 0.8740088 | 23.78299 | 191822.748 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2037128 | 5.54331 | 44709.795 | 95.68 | | ^3B2g | 2 | 0.5466250 | 14.87442 | 119970.329 | 33.65 | | ^3B2g | 3 | 0.8492242 | 23.10857 | 186383.163 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2192714 | 5.96668 | 48124.512 | 78.63 | | ^1B3g | 2 | 0.6282704 | 17.09611 | 137889.412 | 17.80 | | ^1B3g | 3 | 0.8740088 | 23.78299 | 191822.748 | 92.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2037128 | 5.54331 | 44709.795 | 95.68 | | ^3B3g | 2 | 0.5466250 | 14.87442 | 119970.329 | 33.65 | | ^3B3g | 3 | 0.8492242 | 23.10857 | 186383.163 | 97.55 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3298361 | 8.97530 | 72390.662 | 0.05 | | ^1Au | 2 | 0.6716274 | 18.27591 | 147405.185 | 0.17 | | ^1Au | 3 | 0.9893603 | 26.92186 | 217139.486 | 93.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3324612 | 9.04673 | 72966.793 | 0.22 | | ^3Au | 2 | 0.5866700 | 15.96410 | 128759.171 | 0.44 | | ^3Au | 3 | 0.9637512 | 26.22501 | 211518.945 | 97.75 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0331740292 2 ^1Ag -199.0239314791 3 ^1Ag -198.6288568697 1 ^3Ag -198.4738750221 2 ^3Ag -198.3402928288 3 ^3Ag -198.2869113801 1 ^1B3u -199.1931743423 2 ^1B3u -198.6219403986 3 ^1B3u -198.3847879101 1 ^3B3u -199.2319507135 2 ^3B3u -198.6826068762 3 ^3B3u -198.4241874202 1 ^1B2u -199.1931743423 2 ^1B2u -198.6219403986 3 ^1B2u -198.3847879101 1 ^3B2u -199.2319507135 2 ^3B2u -198.6826068762 3 ^3B2u -198.4241874202 1 ^1B1g -199.0331738488 2 ^1B1g -198.6211721291 3 ^1B1g -198.2703199002 1 ^3B1g -199.0471129114 2 ^3B1g -198.6953400889 3 ^3B1g -198.2869113561 1 ^1B1u -198.8127561743 2 ^1B1u -198.6589998843 3 ^1B1u -198.5987998186 1 ^3B1u -199.1236154277 2 ^3B1u -198.9981668826 3 ^3B1u -198.9960067703 1 ^1B2g -199.1113572040 2 ^1B2g -198.7023582231 3 ^1B2g -198.4566198594 1 ^3B2g -199.1269158008 2 ^3B2g -198.7840035753 3 ^3B2g -198.4814044318 1 ^1B3g -199.1113572040 2 ^1B3g -198.7023582231 3 ^1B3g -198.4566198594 1 ^3B3g -199.1269158008 2 ^3B3g -198.7840035753 3 ^3B3g -198.4814044318 1 ^1Au -199.0007924903 2 ^1Au -198.6590011701 3 ^1Au -198.3412683160 1 ^3Au -198.9981674446 2 ^3Au -198.7439586611 3 ^3Au -198.3668773812 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 28437.337 5749.108 Date and time (Linux) : Wed Oct 9 11:46:19 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 hours 53 minutes 58 seconds Total wall time used in DALTON: 1 hour 35 minutes 49 seconds Date and time (Linux) : Wed Oct 9 11:46:19 2019 Host name : nazare090.cluster