************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:09:29 2019 Host name : nazare077.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 2.400 ******************************************************************* *********** 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 1.20000000 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 1.2000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000 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: 1.270025 0.000000 Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.270025 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.321873 0.000000 1.000000 0.000000 IC 15.321873 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32984.15 MHz ( 1.100233 cm-1) @ Nuclear repulsion energy : 33.750000000000 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 0.33 seconds Total CPU time used in HERMIT: 0.35 seconds Total wall time used in HERMIT: 0.09 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 -26.387861 -1.867184 -0.781618 Huckel EHT eigenvalues for symmetry : 2 -0.820906 Huckel EHT eigenvalues for symmetry : 3 -0.820906 Huckel EHT eigenvalues for symmetry : 5 -26.388667 -1.420117 -0.524952 Huckel EHT eigenvalues for symmetry : 6 -0.639094 Huckel EHT eigenvalues for symmetry : 7 -0.639094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:09:29 2019 Host name : nazare077.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 -198.571735425 2.38D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000014 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.745037307 5.27D-01 -1.73D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.997388 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.754165381 1.15D-01 -9.13D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000297 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.755010529 3.77D-02 -8.45D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999158 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.755077306 6.70D-03 -6.68D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999484 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.755079590 7.22D-04 -2.28D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999434 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.755079625 8.51D-05 -3.43D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999437 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.755079625 6.60D-06 -5.62D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999437 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.755079625 4.41D-07 -3.30D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.755079625068 4.41D-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 -26.41477279 -1.85326472 -0.80659065 0.68426966 0.91558614 2.03237469 2.63681963 3.22731358 3.96442097 6.55290860 6.98231654 8.70139436 8.88812243 10.07478513 13.41493860 22.08305980 2 B3u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667 7.28553718 8.78529993 8.87730858 3 B2u -0.84614104 0.81510797 1.89636817 3.75516598 6.72380667 7.28553718 8.78529993 8.87730858 4 B1g 2.03237469 6.98231654 8.70139436 5 B1u -26.41442418 -1.45372056 0.22558505 0.78785752 1.26241631 2.37723522 3.19284142 3.47691412 5.83036455 7.61121916 8.85479485 8.90271489 9.45693474 12.36485327 14.53611234 22.38162025 6 B2g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986 8.19437924 9.04679340 9.69067072 7 B3g -0.63158470 0.94628771 2.97595862 4.10106103 7.36672986 8.19437924 9.04679340 9.69067072 8 Au 2.37723522 7.61121916 8.90271489 E(LUMO) : 0.22558505 au (symmetry 5) - E(HOMO) : -0.63158470 au (symmetry 6) ------------------------------------------ gap : 0.85716975 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.148 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.755079625068 @ Nuclear repulsion: 33.750000000000 @ Electronic energy: -232.505079625068 @ Final gradient norm: 0.000000440932 Date and time (Linux) : Wed Oct 9 10:09:29 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7038 -0.0021 0.0019 -0.0369 -0.0117 0.0000 0.0099 2 F :s -0.0113 0.6521 0.1943 0.2003 -0.0466 0.0000 0.1566 3 F :s 0.0038 0.0005 -0.0090 0.5234 -0.1042 -0.0000 0.1750 4 F :s 0.0011 -0.0556 0.1243 -2.0499 0.1346 -0.0000 -0.5058 5 F :pz -0.0024 -0.1292 0.6345 0.0896 0.0520 0.0000 -0.0519 6 F :pz 0.0012 -0.0110 0.0263 0.0971 1.0173 0.0000 -0.6506 7 F :pz 0.0007 0.0280 -0.0308 -0.1667 -1.0451 -0.0000 0.4638 8 F :dxx 0.0009 -0.0010 0.0014 0.0519 -0.0048 0.0052 0.0225 9 F :dyy 0.0009 -0.0010 0.0014 0.0519 -0.0048 -0.0052 0.0225 10 F :dzz 0.0008 0.0030 -0.0056 0.0533 -0.0143 -0.0000 -0.0027 11 F :dxx 0.0015 -0.0008 -0.0029 0.3681 -0.0631 -0.3413 0.3289 12 F :dyy 0.0015 -0.0008 -0.0029 0.3681 -0.0631 0.3413 0.3289 13 F :dzz 0.0015 0.0121 -0.0267 0.3794 -0.1085 -0.0000 -0.2829 14 F :fxxz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 0.0085 0.0506 15 F :fyyz 0.0001 0.0012 -0.0024 -0.0090 -0.0657 -0.0085 0.0506 16 F :fzzz 0.0000 -0.0014 0.0010 -0.0059 -0.0703 0.0000 0.0398 Orbital 8 9 10 11 12 13 1 F :s 0.6733 -0.0011 0.3044 -0.0000 0.0000 -0.0217 2 F :s 3.0846 0.0647 0.9182 -0.0000 0.0000 -0.0425 3 F :s -0.9905 -0.0276 -0.3651 0.0000 -0.0000 -0.0063 4 F :s 0.6539 -0.0698 -0.2117 0.0000 -0.0000 0.0262 5 F :pz 0.0436 -2.5462 0.0807 0.0000 -0.0000 -0.1865 6 F :pz -0.1549 4.0404 1.0421 0.0000 0.0000 3.0537 7 F :pz -0.0417 0.1231 -0.2232 0.0000 -0.0000 -0.4326 8 F :dxx -0.1405 0.0014 -0.1118 -0.0211 0.4064 0.1385 9 F :dyy -0.1405 0.0014 -0.1118 0.0211 -0.4064 0.1385 10 F :dzz -0.1408 -0.0014 0.0315 0.0000 -0.0000 -0.2511 11 F :dxx -0.8127 -0.0608 -0.0618 -0.0150 -0.1905 -0.1040 12 F :dyy -0.8127 -0.0608 -0.0618 0.0150 0.1905 -0.1040 13 F :dzz -0.7274 0.0565 -0.1590 -0.0000 -0.0000 0.1400 14 F :fxxz 0.0225 -0.2685 0.0521 -0.3461 -0.0261 -0.5376 15 F :fyyz 0.0225 -0.2685 0.0521 0.3461 0.0261 -0.5376 16 F :fzzz 0.0014 -0.3074 -0.3296 -0.0000 0.0000 -0.4423 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136 2 F :px 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588 3 F :px -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257 4 F :dxz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663 5 F :dxz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169 6 F :fxxx -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217 7 F :fxyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217 8 F :fxzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166 Orbital 8 1 F :px 0.0848 2 F :px 2.5359 3 F :px -0.3551 4 F :dxz 0.4730 5 F :dxz -0.1838 6 F :fxxx -0.4368 7 F :fxyy -0.4368 8 F :fxzz -0.4415 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6719 -0.2317 0.2347 -2.4225 0.2097 0.0000 0.0136 2 F :py 0.0074 -0.8863 -0.1791 3.9796 -0.5220 0.0000 -1.9588 3 F :py -0.0251 0.8794 -0.0151 0.2394 0.0220 -0.0000 0.2257 4 F :dyz -0.0044 -0.0004 0.0032 0.0029 -0.0207 0.0000 0.6663 5 F :dyz -0.0194 0.0309 0.6113 0.1057 0.0864 -0.0000 -0.3169 6 F :fxxy -0.0012 0.0628 0.0135 -0.2904 -0.0600 0.4321 0.3217 7 F :fyyy -0.0012 0.0628 0.0135 -0.2904 -0.0600 -0.1440 0.3217 8 F :fyzz 0.0033 0.0607 0.0063 -0.2771 0.4729 -0.0000 0.3166 Orbital 8 1 F :py 0.0848 2 F :py 2.5359 3 F :py -0.3551 4 F :dyz 0.4730 5 F :dyz -0.1838 6 F :fxxy -0.4368 7 F :fyyy -0.4368 8 F :fyzz -0.4415 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0104 0.0422 0.8129 2 F :dxy 0.6826 0.0301 -0.3811 3 F :fxyz -0.0170 0.6921 -0.0522 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7036 0.0006 0.0052 0.0627 -0.1241 0.0000 -0.2528 2 F :s -0.0124 0.7204 -0.2737 0.0831 -0.6658 0.0000 -0.9596 3 F :s 0.0043 0.0035 -0.0085 -0.2374 -0.7185 -0.0000 -0.0142 4 F :s -0.0004 0.0314 -0.5095 0.1697 6.0701 -0.0000 2.9717 5 F :pz -0.0029 0.1297 0.7112 -0.4025 0.0807 0.0000 -1.0319 6 F :pz 0.0027 -0.0144 -0.0640 -0.5096 0.3607 0.0000 1.1463 7 F :pz 0.0017 -0.0253 0.5339 1.2745 -2.4085 0.0000 -1.3096 8 F :dxx 0.0010 0.0014 -0.0043 -0.0311 -0.0475 0.0007 0.0253 9 F :dyy 0.0010 0.0014 -0.0043 -0.0311 -0.0475 -0.0007 0.0253 10 F :dzz 0.0009 -0.0013 0.0033 -0.0193 -0.0641 0.0000 0.0059 11 F :dxx 0.0019 0.0031 -0.0027 -0.1319 -0.5669 -0.3698 -0.3009 12 F :dyy 0.0019 0.0031 -0.0027 -0.1319 -0.5669 0.3698 -0.3009 13 F :dzz 0.0012 -0.0017 0.0004 -0.2335 -0.5593 -0.0000 0.5790 14 F :fxxz -0.0001 0.0003 0.0058 0.0315 -0.0232 -0.0043 -0.0832 15 F :fyyz -0.0001 0.0003 0.0058 0.0315 -0.0232 0.0043 -0.0832 16 F :fzzz 0.0000 0.0009 0.0068 0.0367 -0.0185 -0.0000 -0.0909 Orbital 8 9 10 11 12 1 F :s -0.5497 -0.1171 -0.0000 -0.0006 0.0000 2 F :s -2.5845 -0.6028 0.0000 -0.0915 0.0000 3 F :s 1.1658 0.1941 -0.0000 0.1886 -0.0000 4 F :s -3.3210 0.0595 0.0000 -1.5735 -0.0000 5 F :pz -0.3579 2.4505 -0.0000 0.2863 -0.0000 6 F :pz 0.4483 -4.5587 0.0000 -1.0678 0.0000 7 F :pz 1.0798 -0.6702 -0.0000 0.6816 0.0000 8 F :dxx 0.1464 0.0075 0.0595 -0.2035 0.4090 9 F :dyy 0.1464 0.0075 -0.0595 -0.2035 -0.4090 10 F :dzz 0.1286 0.0330 -0.0000 0.4662 0.0000 11 F :dxx 1.0487 0.0882 -0.0076 0.3179 -0.2246 12 F :dyy 1.0487 0.0882 0.0076 0.3179 0.2246 13 F :dzz 0.8299 0.8342 -0.0000 -0.0556 -0.0000 14 F :fxxz -0.0303 0.1744 -0.3562 0.2209 0.0622 15 F :fyyz -0.0303 0.1744 0.3562 0.2209 -0.0622 16 F :fzzz -0.0431 0.3197 0.0000 0.0614 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301 2 F :px -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010 3 F :px 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669 4 F :dxz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176 5 F :dxz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683 6 F :fxxx 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386 7 F :fxyy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386 8 F :fxzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205 Orbital 8 1 F :px 0.3323 2 F :px -1.7296 3 F :px -0.0388 4 F :dxz -0.6752 5 F :dxz 0.6965 6 F :fxxx 0.3065 7 F :fxyy 0.3065 8 F :fxzz -0.1048 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7532 -0.1842 -0.3256 -2.5180 -0.0000 -0.2501 -0.1301 2 F :py -0.0044 -0.9074 0.5637 4.2179 -0.0000 -0.2864 3.4010 3 F :py 0.0264 1.3374 -0.3737 0.0648 -0.0000 0.1182 -0.5669 4 F :dyz 0.0003 0.0088 0.0036 0.0032 -0.0000 -0.4250 -0.3176 5 F :dyz 0.0020 -0.0022 0.9051 -0.1681 0.0000 0.1076 0.1683 6 F :fxxy 0.0004 0.0624 -0.0437 -0.2905 0.4339 -0.0053 -0.5386 7 F :fyyy 0.0004 0.0624 -0.0437 -0.2905 -0.1446 -0.0053 -0.5386 8 F :fyzz 0.0011 0.0627 -0.0231 -0.3217 0.0000 0.4700 -0.5205 Orbital 8 1 F :py 0.3323 2 F :py -1.7296 3 F :py -0.0388 4 F :dyz -0.6752 5 F :dyz 0.6965 6 F :fxxy 0.3065 7 F :fyyy 0.3065 8 F :fyzz -0.1048 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0015 -0.1189 -0.8179 2 F :dxy 0.7396 0.0153 0.4492 3 F :fxyz 0.0086 0.7123 -0.1244 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:09:29 2019 Host name : nazare077.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 : -199.2969321602602122 Iter. 1: Coupled cluster CC2 energy : -199.2969082434895256 Iter. 2: Coupled cluster CC2 energy : -199.3017809719240745 Iter. 3: Coupled cluster CC2 energy : -199.3023872267433489 Iter. 4: Coupled cluster CC2 energy : -199.3023324462779442 Iter. 5: Coupled cluster CC2 energy : -199.3023276580331071 Iter. 6: Coupled cluster CC2 energy : -199.3023337727591695 Iter. 7: Coupled cluster CC2 energy : -199.3023333844938065 Iter. 8: Coupled cluster CC2 energy : -199.3023333660522098 Iter. 9: Coupled cluster CC2 energy : -199.3023333655558815 CC2 energy converged to within 0.10D-07 is -199.302333365556 Final 2-norm of the CC vector function: 5.54218462D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7550796251 Total MP2 energy: -199.2969321603 Total CC2 energy: -199.3023333656 +--------------------------------------------+ ! 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. 89 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0543495463 28.6903105966 2 1.1031589491 30.0184820089 3 1.1224624113 30.5437559341 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.247983819231791 @@ 1 2 -198.199174416445572 @@ 1 3 -198.179870954293108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0421 % Double Excitation Contribution : 5.9579 % ||T1||/||T2|| : 3.9730 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 | | -0.387177 | | 5 5 | 1 2 | 68 | | 0.859015 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.083534 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.107074 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.076748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.193951 Printed all double excitations greater than 0.048817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8914 % Double Excitation Contribution : 3.1086 % ||T1||/||T2|| : 5.5829 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 | | -0.205090 | | 3 3 | 1 1 | 47 | | 0.205090 | | 6 6 | 1 1 | 82 | | -0.664534 | | 7 7 | 1 1 | 89 | | 0.664534 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037059 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037059 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.060237 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.060237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196867 Printed all double excitations greater than 0.035262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2234 % Double Excitation Contribution : 3.7766 % ||T1||/||T2|| : 5.0477 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 | | 0.877653 | | 5 5 | 1 2 | 68 | | 0.357582 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.066085 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.064024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038867 -------------------------- 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. 89 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9647111881 26.2511267910 2 1.0187071565 27.7204318334 3 1.0673674712 29.0445463529 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.337622177457035 @@ 1 2 -198.283626209039483 @@ 1 3 -198.234965894325569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9416 % Double Excitation Contribution (+/-): 0.2403 % / 0.8181 % ||T1||/||T2|| : 9.6687 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 | | -0.878830 | | 6 6 | 1 1 | 82 | | -0.245634 | | 7 7 | 1 1 | 89 | | -0.245634 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.033225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.198939 Printed all double excitations greater than 0.020576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2199 % Double Excitation Contribution (+/-): 0.3288 % / 0.4513 % ||T1||/||T2|| : 11.2777 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 | | 0.470976 | | 2 2 | 1 1 | 40 | | -0.326741 | | 3 3 | 1 1 | 47 | | -0.326741 | | 5 5 | 1 2 | 68 | | 0.332649 | | 6 6 | 1 1 | 82 | | -0.453178 | | 7 7 | 1 1 | 89 | | -0.453178 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.006507 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007556 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.007479 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.004880 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007556 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.007479 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.004880 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005352 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016825 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.005744 | | 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | -0.004162 | | 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004004 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.010330 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004350 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.006447 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.004660 | | 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004004 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.010330 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004350 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.006447 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.004660 | | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.007586 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.003622 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004380 | | 6 2 6 2 | 1 2 1 1 | 82 41 | (+) 3362 | 0.003699 | | 6 2 6 2 | 1 3 1 1 | 82 42 | (-) 3363 | -0.003642 | | 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.010820 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.003622 | | 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.010820 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004380 | | 7 3 7 3 | 1 2 1 1 | 89 48 | (+) 3964 | 0.003699 | | 7 3 7 3 | 1 3 1 1 | 89 49 | (-) 3965 | -0.003642 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.004119 | | 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004603 | | 6 5 6 5 | 1 3 1 2 | 82 70 | (+) 3391 | 0.003961 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.004119 | | 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004603 | | 7 5 7 5 | 1 3 1 2 | 89 70 | (+) 3986 | 0.003961 | | 6 6 6 6 | 3 1 1 1 | 84 82 | (-) 3568 | 0.003782 | | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.014239 | | 7 7 7 7 | 3 1 1 1 | 91 89 | (-) 4184 | 0.003782 | | 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004108 | | 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.004738 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.008680 | | 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.005413 | | 6 1 5 2 | 1 1 2 1 | 45 22 | (+) 5572 | 0.005780 | | 6 1 5 2 | 1 3 2 1 | 45 24 | (-) 5574 | -0.003617 | | 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.004881 | | 6 4 5 3 | 1 1 2 1 | 45 35 | (-) 5585 | 0.003617 | | 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.004881 | | 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.005598 | | 5 6 6 5 | 4 1 1 2 | 55 45 | (-) 6090 | 0.003660 | | 8 6 7 5 | 1 1 1 2 | 66 45 | (-) 6750 | -0.003660 | | 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.004477 | | 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.004477 | | 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004108 | | 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.004738 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.008680 | | 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.005413 | | 7 4 5 2 | 1 1 2 1 | 45 22 | (-) 7918 | 0.003617 | | 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.004881 | | 7 1 5 3 | 1 1 2 1 | 45 25 | (+) 7921 | 0.005780 | | 7 1 5 3 | 1 3 2 1 | 45 27 | (-) 7923 | 0.003617 | | 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.004881 | | 8 7 6 5 | 1 1 1 2 | 52 45 | (-) 8277 | -0.003660 | | 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.005598 | | 5 7 7 5 | 4 1 1 2 | 58 45 | (-) 8604 | -0.003660 | | 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.004477 | | 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.004477 | | 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.008555 | | 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.008555 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.014483 | | 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.006098 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.014847 | | 5 5 1 1 | 3 1 3 3 | 31 29 | (-) 10692 | -0.003666 | | 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 10788 | -0.003778 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.008803 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.015896 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.012761 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006396 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007896 | | 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.008803 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.015896 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.012761 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006396 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007896 | | 1 5 5 1 | 1 1 2 2 | 70 15 | (-) 12628 | 0.003783 | | 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.011439 | | 1 5 5 1 | 4 1 2 3 | 73 29 | (-) 12855 | -0.004226 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007233 | | 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.008861 | | 2 5 6 1 | 3 1 1 3 | 85 29 | (-) 13797 | -0.003790 | | 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.005602 | | 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.008861 | | 3 5 7 1 | 3 1 1 3 | 92 29 | (-) 14413 | -0.003790 | | 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.005602 | | 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.007969 | | 2 6 6 2 | 1 1 1 1 | 83 43 | (-) 13644 | 0.004673 | | 2 6 6 2 | 3 1 1 1 | 85 43 | (-) 13811 | 0.003797 | | 3 6 7 2 | 1 1 1 1 | 90 43 | (-) 14246 | 0.004108 | | 2 7 6 3 | 1 1 1 1 | 83 50 | (-) 13651 | 0.004108 | | 3 7 7 3 | 1 1 1 1 | 90 50 | (-) 14253 | 0.004673 | | 3 7 7 3 | 3 1 1 1 | 92 50 | (-) 14434 | 0.003797 | | 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.005493 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (+) 13754 | 0.003777 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004832 | | 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.005493 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (+) 14363 | 0.003777 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004832 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.007059 | | 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.003789 | | 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.005031 | | 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.003789 | | 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.005031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199218 Printed all double excitations greater than 0.003533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1498 % Double Excitation Contribution (+/-): 0.2634 % / 0.5868 % ||T1||/||T2|| : 10.7991 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 | | -0.353614 | | 3 3 | 1 1 | 47 | | 0.353614 | | 6 6 | 1 1 | 82 | | -0.607639 | | 7 7 | 1 1 | 89 | | 0.607639 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.022306 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.021389 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.022694 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.021389 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.022694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018441 ******************************************************************************* -------------------------- 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 0.2680568828 7.2941988287 2 0.9174173652 24.9641964053 3 1.0302713205 28.0351087434 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.034276482728558 @@ 2 2 -198.384916000358970 @@ 2 3 -198.272062045028406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6270 % Double Excitation Contribution : 3.3730 % ||T1||/||T2|| : 5.3523 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 | | 0.968221 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.101631 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.045329 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.038019 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.040852 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.039423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2694 % Double Excitation Contribution : 4.7306 % ||T1||/||T2|| : 4.4876 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 | | 0.956323 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.046427 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.089905 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.047789 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.047769 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.048128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0734 % Double Excitation Contribution : 5.9266 % ||T1||/||T2|| : 3.9841 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 | | 0.963570 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.049540 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.055687 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.062262 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.052822 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139934 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.058622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048689 ******************************************************************************* -------------------------- 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 0.2142148773 5.8290833291 2 0.8949843353 24.3537626096 3 1.0040912067 27.3227116077 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.088118488277132 @@ 2 2 -198.407349030261400 @@ 2 3 -198.298242158841788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9923 % Double Excitation Contribution (+/-): 0.2654 % / 0.7423 % ||T1||/||T2|| : 9.9115 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 | | 0.977235 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043895 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021462 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.025611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5138 % Double Excitation Contribution (+/-): 0.4987 % / 0.9875 % ||T1||/||T2|| : 8.1415 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 | | -0.252658 | | 5 6 | 2 1 | 53 | | 0.941158 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.043315 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5807 % Double Excitation Contribution (+/-): 0.9203 % / 1.4990 % ||T1||/||T2|| : 6.3509 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 | | 0.947730 | | 5 6 | 2 1 | 53 | | 0.216548 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.063647 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.032623 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.033250 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.071569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031108 ******************************************************************************* -------------------------- 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 0.2680568828 7.2941988287 2 0.9174173652 24.9641964053 3 1.0302713205 28.0351087434 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.034276482728558 @@ 3 2 -198.384916000358970 @@ 3 3 -198.272062045028406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6270 % Double Excitation Contribution : 3.3730 % ||T1||/||T2|| : 5.3523 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 | | 0.968221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.038019 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.101631 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.039423 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.040852 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.045329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2694 % Double Excitation Contribution : 4.7306 % ||T1||/||T2|| : 4.4876 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 | | 0.956323 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.089905 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.047789 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.046427 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.048128 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.047769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0734 % Double Excitation Contribution : 5.9266 % ||T1||/||T2|| : 3.9841 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 | | 0.963570 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.049540 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.055687 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139934 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.058622 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.052822 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.062262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193983 Printed all double excitations greater than 0.048689 ******************************************************************************* -------------------------- 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 0.2142148773 5.8290833291 2 0.8949843353 24.3537626096 3 1.0040912067 27.3227116077 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.088118488277132 @@ 3 2 -198.407349030261400 @@ 3 3 -198.298242158841788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9923 % Double Excitation Contribution (+/-): 0.2654 % / 0.7423 % ||T1||/||T2|| : 9.9115 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 | | 0.977235 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043895 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.025611 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5138 % Double Excitation Contribution (+/-): 0.4987 % / 0.9875 % ||T1||/||T2|| : 8.1415 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 | | -0.252658 | | 5 7 | 2 1 | 56 | | 0.941158 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.043315 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5807 % Double Excitation Contribution (+/-): 0.9203 % / 1.4990 % ||T1||/||T2|| : 6.3509 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 | | 0.947730 | | 5 7 | 2 1 | 56 | | 0.216548 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.063647 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.032623 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.033250 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.071569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.197566 Printed all double excitations greater than 0.031108 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0990873951 29.9076893872 2 1.1031588964 30.0184805738 3 1.1544490678 31.4141571360 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.203245970499268 @@ 4 2 -198.199174469182680 @@ 4 3 -198.147884297708629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9872 % Double Excitation Contribution : 3.0128 % ||T1||/||T2|| : 5.6738 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 | | 0.243901 | | 3 2 | 1 1 | 10 | | -0.243897 | | 6 7 | 1 1 | 37 | | 0.651534 | | 7 6 | 1 1 | 30 | | -0.651518 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.056650 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.056648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196964 Printed all double excitations greater than 0.034715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5676 % Double Excitation Contribution : 3.4324 % ||T1||/||T2|| : 5.3041 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 | | 0.204745 | | 3 2 | 1 1 | 10 | | 0.204748 | | 6 7 | 1 1 | 37 | | 0.663421 | | 7 6 | 1 1 | 30 | | 0.663424 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.060138 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.060137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.196538 Printed all double excitations greater than 0.037054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5442 % Double Excitation Contribution : 6.4558 % ||T1||/||T2|| : 3.8066 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 | | 0.658011 | | 3 2 | 1 1 | 10 | | 0.658259 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.055080 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.055110 | | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.104182 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.104223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.193437 Printed all double excitations greater than 0.050816 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0673669400 29.0445318969 2 1.0999748986 29.9318395876 3 1.1480792599 31.2408258447 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.234966425572026 @@ 4 2 -198.202358466938676 @@ 4 3 -198.154254105653280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1498 % Double Excitation Contribution (+/-): 0.2634 % / 0.5868 % ||T1||/||T2|| : 10.7990 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 | | 0.353621 | | 3 2 | 1 1 | 10 | | 0.353620 | | 6 7 | 1 1 | 37 | | 0.607635 | | 7 6 | 1 1 | 30 | | 0.607635 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.021391 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022696 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021391 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8476 % Double Excitation Contribution (+/-): 0.3632 % / 0.7893 % ||T1||/||T2|| : 9.2614 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 | | 0.245475 | | 3 2 | 1 1 | 10 | | -0.245474 | | 6 7 | 1 1 | 37 | | 0.658042 | | 7 6 | 1 1 | 30 | | -0.658039 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.027001 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.028652 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.027001 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.028652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0713 % Double Excitation Contribution (+/-): 1.1516 % / 1.7770 % ||T1||/||T2|| : 5.7572 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 | | 0.607077 | | 3 2 | 1 1 | 10 | | 0.607052 | | 6 7 | 1 1 | 37 | | -0.340687 | | 7 6 | 1 1 | 30 | | -0.340681 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.049307 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.049308 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.034653 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.034651 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.053468 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.053467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197050 Printed all double excitations greater than 0.034227 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6670722891 18.1519603538 2 0.9592388113 26.1022158428 3 1.0354204258 28.1752230265 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.635261076480475 @@ 5 2 -198.343094554276547 @@ 5 3 -198.266912939712284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9669 % Double Excitation Contribution : 3.0331 % ||T1||/||T2|| : 5.6541 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 | | 0.214334 | | 3 7 | 1 1 | 90 | | 0.214334 | | 5 1 | 1 3 | 29 | | 0.920309 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.085815 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0388 % Double Excitation Contribution : 3.9612 % ||T1||/||T2|| : 4.9239 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 | | 0.690939 | | 3 7 | 1 1 | 90 | | -0.690939 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.070836 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.070836 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.064284 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.064284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195999 Printed all double excitations greater than 0.039805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8720 % Double Excitation Contribution : 5.1280 % ||T1||/||T2|| : 4.3013 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 | | 0.606521 | | 3 7 | 1 1 | 90 | | 0.606521 | | 5 1 | 1 3 | 29 | | -0.251403 | | 5 1 | 2 3 | 30 | | -0.324624 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.082350 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.082350 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061378 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050211 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050211 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194805 Printed all double excitations greater than 0.045290 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4237350528 11.5304173239 2 0.8988087358 24.4578298402 3 0.9352622237 25.4497797051 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.878598312795646 @@ 5 2 -198.403524629790695 @@ 5 3 -198.367071141896218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4890 % Double Excitation Contribution (+/-): 0.1392 % / 0.3718 % ||T1||/||T2|| : 13.9531 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 | | 0.974071 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8846 % Double Excitation Contribution (+/-): 0.4732 % / 0.6422 % ||T1||/||T2|| : 9.4154 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 | | 0.680971 | | 3 7 | 1 1 | 90 | | 0.680971 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.032880 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.032880 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.021413 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.028642 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.028642 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.021413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.198881 Printed all double excitations greater than 0.021123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6427 % Double Excitation Contribution (+/-): 0.4906 % / 0.8667 % ||T1||/||T2|| : 8.5252 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 | | -0.696471 | | 3 7 | 1 1 | 90 | | 0.696471 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.034215 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.034215 | | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.025663 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.025663 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.032209 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.032209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023300 ******************************************************************************* -------------------------- 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. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4612593772 12.5515061347 2 0.8293756162 22.5684585460 3 1.0425153934 28.3682869140 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.841073988309546 @@ 6 2 -198.472957749384221 @@ 6 3 -198.259817972179462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3128 % Double Excitation Contribution : 4.6872 % ||T1||/||T2|| : 4.5094 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 | | 0.962254 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.134661 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.047798 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.055287 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048493 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.057310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6830 % Double Excitation Contribution : 4.3170 % ||T1||/||T2|| : 4.7079 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 | | 0.970766 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.099317 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.041705 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.046550 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.058687 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046149 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.046684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1462 % Double Excitation Contribution : 3.8538 % ||T1||/||T2|| : 4.9949 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 | | 0.936872 | | 5 2 | 2 1 | 23 | | -0.272773 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.082217 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042199 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.048681 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.042325 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039262 ******************************************************************************* -------------------------- 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. 54 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4182189766 11.3803172560 2 0.8094611818 22.0265592222 3 1.0321791522 28.0870234839 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.884114388963383 @@ 6 2 -198.492872183711114 @@ 6 3 -198.270154213361110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7840 % Double Excitation Contribution (+/-): 0.2760 % / 0.9400 % ||T1||/||T2|| : 9.0131 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 | | 0.976912 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.054981 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.025814 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.023664 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.028125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.5528 % / 0.9568 % ||T1||/||T2|| : 8.0774 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 | | 0.981626 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048340 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.4174 % / 0.8690 % ||T1||/||T2|| : 8.7601 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 | | 0.922255 | | 5 2 | 2 1 | 23 | | -0.356795 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.037875 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.040878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4612593772 12.5515061347 2 0.8293756162 22.5684585460 3 1.0425153934 28.3682869140 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.841073988309546 @@ 7 2 -198.472957749384221 @@ 7 3 -198.259817972179462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3128 % Double Excitation Contribution : 4.6872 % ||T1||/||T2|| : 4.5094 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 | | 0.962254 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.134661 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.047798 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.055287 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048493 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.057310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195257 Printed all double excitations greater than 0.043300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6830 % Double Excitation Contribution : 4.3170 % ||T1||/||T2|| : 4.7079 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 | | 0.970766 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.099317 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.041705 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.046550 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.058687 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.046684 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1462 % Double Excitation Contribution : 3.8538 % ||T1||/||T2|| : 4.9949 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 | | 0.936872 | | 5 3 | 2 1 | 26 | | -0.272773 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.082217 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042199 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.048681 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.042325 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196108 Printed all double excitations greater than 0.039262 ******************************************************************************* -------------------------- 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. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4182189766 11.3803172560 2 0.8094611818 22.0265592222 3 1.0321791522 28.0870234839 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.884114388963383 @@ 7 2 -198.492872183711114 @@ 7 3 -198.270154213361110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7840 % Double Excitation Contribution (+/-): 0.2760 % / 0.9400 % ||T1||/||T2|| : 9.0131 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 | | 0.976912 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.054981 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.025814 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.023664 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.028125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022055 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4904 % Double Excitation Contribution (+/-): 0.5528 % / 0.9568 % ||T1||/||T2|| : 8.0774 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 | | 0.981626 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048340 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7136 % Double Excitation Contribution (+/-): 0.4174 % / 0.8690 % ||T1||/||T2|| : 8.7601 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 | | 0.922255 | | 5 3 | 2 1 | 26 | | -0.356795 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.037875 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.040878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198709 Printed all double excitations greater than 0.022684 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9585420633 26.0832563646 2 0.9592380780 26.1021958902 3 1.2966568262 35.2838270866 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.343791302303799 @@ 8 2 -198.343095287520526 @@ 8 3 -198.005676539341948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2052 % Double Excitation Contribution : 3.7948 % ||T1||/||T2|| : 5.0351 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 | | 0.691141 | | 3 6 | 1 1 | 30 | | -0.691008 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.070501 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.070516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196168 Printed all double excitations greater than 0.038961 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0387 % Double Excitation Contribution : 3.9613 % ||T1||/||T2|| : 4.9238 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 | | 0.690737 | | 3 6 | 1 1 | 30 | | 0.691143 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.070861 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.070821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.195999 Printed all double excitations greater than 0.039806 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1990 % Double Excitation Contribution : 5.8010 % ||T1||/||T2|| : 4.0297 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 | | 0.685311 | | 7 2 | 1 1 | 10 | | 0.685657 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.097525 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.097473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194112 Printed all double excitations greater than 0.048171 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9352629464 25.4497993714 2 0.9591516402 26.0998437958 3 1.2829527503 34.9109202109 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.367070419172563 @@ 8 2 -198.343181725404236 @@ 8 3 -198.019380615282500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6428 % Double Excitation Contribution (+/-): 0.4906 % / 0.8667 % ||T1||/||T2|| : 8.5252 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 | | 0.696473 | | 3 6 | 1 1 | 30 | | 0.696470 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034214 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034214 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032207 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198638 Printed all double excitations greater than 0.023300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4762 % Double Excitation Contribution (+/-): 0.5463 % / 0.9774 % ||T1||/||T2|| : 8.0391 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 | | -0.699215 | | 3 6 | 1 1 | 30 | | 0.699227 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.035693 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.035694 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033610 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.033611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5796 % Double Excitation Contribution (+/-): 0.9197 % / 1.5008 % ||T1||/||T2|| : 6.3494 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 | | 0.695487 | | 7 2 | 1 1 | 10 | | 0.695478 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.045893 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.050078 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.045893 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.050079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031115 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 : -199.3023333655558815 Iter. 1: Coupled cluster CCSD energy : -199.2925368754532371 Iter. 2: Coupled cluster CCSD energy : -199.2999518401724686 Iter. 3: Coupled cluster CCSD energy : -199.3011994597813441 Iter. 4: Coupled cluster CCSD energy : -199.3012894465645672 Iter. 5: Coupled cluster CCSD energy : -199.3013069020933585 Iter. 6: Coupled cluster CCSD energy : -199.3012954783273756 Iter. 7: Coupled cluster CCSD energy : -199.3012922043180879 Iter. 8: Coupled cluster CCSD energy : -199.3012916891426016 Iter. 9: Coupled cluster CCSD energy : -199.3012915068042048 Iter. 10: Coupled cluster CCSD energy : -199.3012914879060702 Iter. 11: Coupled cluster CCSD energy : -199.3012914652521204 Iter. 12: Coupled cluster CCSD energy : -199.3012914626364136 CCSD energy converged to within 0.10D-07 is -199.301291462636 Final 2-norm of the CC vector function: 1.02822006D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7550796251 Total RSTAR energy: -199.3023333656 Total CCSD energy: -199.3012914626 +--------------------------------------------+ ! 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 0.7128370627 19.3972831926 2 0.7221366788 19.6503386195 3 1.0181083409 27.7041372305 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.588454399922426 @@ 1 2 -198.579154783814005 @@ 1 3 -198.283183121775437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4605 % Double Excitation Contribution : 99.5395 % ||T1||/||T2|| : 0.0680 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 | | -0.015277 | | 3 3 | 1 1 | 47 | | 0.015277 | | 6 6 | 1 1 | 82 | | 0.043948 | | 7 7 | 1 1 | 89 | | -0.043948 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.616216 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.616216 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.263935 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.263935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.013572 Printed all double excitations greater than 0.199539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9216 % Double Excitation Contribution : 98.0784 % ||T1||/||T2|| : 0.1400 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 | | -0.118506 | | 6 6 | 1 1 | 82 | | 0.043729 | | 7 7 | 1 1 | 89 | | 0.043729 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.605519 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.605519 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.273298 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.273298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.027724 Printed all double excitations greater than 0.198069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2559 % Double Excitation Contribution : 14.7441 % ||T1||/||T2|| : 2.4047 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 | | -0.246694 | | 5 5 | 1 2 | 68 | | 0.866406 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.096019 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.251446 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.122368 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.104102 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.104102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184668 Printed all double excitations greater than 0.076796 -------------------------- 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 0.9543549307 25.9693186924 2 1.0132079752 27.5707914964 3 1.0649409361 28.9785169740 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.346936531920647 @@ 1 2 -198.288083487486091 @@ 1 3 -198.236350526504623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5044 % Double Excitation Contribution (+/-): 0.2204 % / 1.2752 % ||T1||/||T2|| : 8.1156 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 | | -0.893162 | | 6 6 | 1 1 | 82 | | -0.217323 | | 7 7 | 1 1 | 89 | | -0.217323 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.042541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1058 % Double Excitation Contribution (+/-): 0.3087 % / 0.5855 % ||T1||/||T2|| : 10.5276 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 | | 0.457358 | | 2 2 | 1 1 | 40 | | -0.355307 | | 3 3 | 1 1 | 47 | | -0.355307 | | 5 5 | 1 2 | 68 | | 0.295002 | | 6 6 | 1 1 | 82 | | -0.451020 | | 7 7 | 1 1 | 89 | | -0.451020 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.004881 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.007301 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.007056 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.005576 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.007301 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.007056 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.005576 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005423 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.015097 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007151 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004440 | | 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.003967 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.009505 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.006515 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.004826 | | 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.003967 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.009505 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.006515 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.004826 | | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.009536 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004441 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.005455 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.003992 | | 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.012019 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004441 | | 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.012019 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.005455 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.003992 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.004831 | | 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004071 | | 6 5 6 5 | 1 3 1 2 | 82 70 | (+) 3391 | 0.003788 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.004831 | | 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004071 | | 7 5 7 5 | 1 3 1 2 | 89 70 | (+) 3986 | 0.003788 | | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.014573 | | 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004245 | | 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.006453 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.010672 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.011858 | | 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.004832 | | 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007243 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.007028 | | 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.004470 | | 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.005824 | | 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.005824 | | 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008088 | | 5 6 6 5 | 4 1 1 2 | 55 45 | (-) 6090 | 0.003823 | | 8 6 7 5 | 1 1 1 2 | 66 45 | (-) 6750 | -0.003823 | | 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.006064 | | 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005369 | | 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005369 | | 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004245 | | 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.006453 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.010672 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.011858 | | 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.004832 | | 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007243 | | 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.005824 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.007028 | | 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.004470 | | 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.005824 | | 8 7 6 5 | 1 1 1 2 | 52 45 | (-) 8277 | -0.003823 | | 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008088 | | 5 7 7 5 | 4 1 1 2 | 58 45 | (-) 8604 | -0.003823 | | 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005369 | | 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.006064 | | 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005369 | | 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.006700 | | 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.006700 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.018326 | | 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005911 | | 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006041 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.017266 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007670 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.013339 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.013727 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006228 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007028 | | 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007670 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.013339 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.013727 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006228 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007028 | | 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.012398 | | 1 5 5 1 | 4 1 2 3 | 73 29 | (-) 12855 | -0.003970 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.006889 | | 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009448 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.005968 | | 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.005694 | | 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009448 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.005968 | | 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.005694 | | 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005574 | | 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004260 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.004771 | | 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004260 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.004771 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.007366 | | 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005114 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.008249 | | 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.008060 | | 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005114 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.008249 | | 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.008060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199104 Printed all double excitations greater than 0.003782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.1852 % / 0.6809 % ||T1||/||T2|| : 10.6988 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 | | -0.399577 | | 3 3 | 1 1 | 47 | | 0.399577 | | 6 6 | 1 1 | 82 | | -0.578301 | | 7 7 | 1 1 | 89 | | 0.578301 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.022838 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.020712 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 ******************************************************************************* -------------------------- 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 0.2656657313 7.2291322858 2 0.9242435405 25.1499460846 3 1.0415468136 28.3419305187 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.035625731336012 @@ 2 2 -198.377047922117015 @@ 2 3 -198.259744648994086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5347 % Double Excitation Contribution : 4.4653 % ||T1||/||T2|| : 4.6255 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 | | 0.961974 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.135721 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048095 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.047945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9458 % Double Excitation Contribution : 5.0542 % ||T1||/||T2|| : 4.3342 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 | | 0.943448 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058191 | | 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.046527 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077657 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049117 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.055389 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.049486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194880 Printed all double excitations greater than 0.044963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9918 % Double Excitation Contribution : 7.0082 % ||T1||/||T2|| : 3.6427 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 | | 0.948675 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.059134 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.164964 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.062447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052946 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110923956 5.7441162805 2 0.8982603927 24.4429086675 3 1.0155586860 27.6347575919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.090199067033893 @@ 2 2 -198.403031069895462 @@ 2 3 -198.285732776657369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.2005 % / 0.9589 % ||T1||/||T2|| : 9.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.975404 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.054046 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022781 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5555 % Double Excitation Contribution (+/-): 0.3369 % / 1.1077 % ||T1||/||T2|| : 8.2599 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 | | -0.314370 | | 5 6 | 2 1 | 53 | | 0.920182 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.033483 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.037374 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4969 % Double Excitation Contribution (+/-): 0.6860 % / 1.8171 % ||T1||/||T2|| : 6.2410 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 | | 0.922309 | | 5 6 | 2 1 | 53 | | 0.280280 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.056347 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.031682 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.086434 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031643 ******************************************************************************* -------------------------- 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 0.2656657313 7.2291322858 2 0.9242435405 25.1499460846 3 1.0415468136 28.3419305187 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.035625731336012 @@ 3 2 -198.377047922117015 @@ 3 3 -198.259744648994058 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5347 % Double Excitation Contribution : 4.4653 % ||T1||/||T2|| : 4.6255 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 | | 0.961974 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.047945 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.135721 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.195484 Printed all double excitations greater than 0.042263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9458 % Double Excitation Contribution : 5.0542 % ||T1||/||T2|| : 4.3342 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 | | 0.943448 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058191 | | 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.046527 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077657 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049117 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.049486 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.055389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194880 Printed all double excitations greater than 0.044963 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9918 % Double Excitation Contribution : 7.0082 % ||T1||/||T2|| : 3.6427 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 | | 0.948675 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.059134 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.164964 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.062447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052946 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2110923956 5.7441162805 2 0.8982603927 24.4429086675 3 1.0155586860 27.6347575919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.090199067033893 @@ 3 2 -198.403031069895462 @@ 3 3 -198.285732776657369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8405 % Double Excitation Contribution (+/-): 0.2005 % / 0.9589 % ||T1||/||T2|| : 9.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.975404 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.054046 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030422 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5555 % Double Excitation Contribution (+/-): 0.3369 % / 1.1077 % ||T1||/||T2|| : 8.2599 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 | | -0.314370 | | 5 7 | 2 1 | 56 | | 0.920182 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.033483 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.037374 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.026480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4969 % Double Excitation Contribution (+/-): 0.6860 % / 1.8171 % ||T1||/||T2|| : 6.2410 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 | | 0.922309 | | 5 7 | 2 1 | 56 | | 0.280280 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.056347 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.031682 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.086434 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.197481 Printed all double excitations greater than 0.031643 ******************************************************************************* -------------------------- 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 0.7128372945 19.3972895004 2 1.0992772360 29.9128552227 3 1.1034264087 30.0257599542 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.588454168113998 @@ 4 2 -198.202014226614722 @@ 4 3 -198.197865053948334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2424 % Double Excitation Contribution : 99.7576 % ||T1||/||T2|| : 0.0493 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 | | 0.011088 | | 3 2 | 1 1 | 10 | | 0.011088 | | 6 7 | 1 1 | 37 | | -0.031884 | | 7 6 | 1 1 | 30 | | -0.031884 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.894128 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.382946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.009847 Printed all double excitations greater than 0.199757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.9129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9841 % Double Excitation Contribution : 3.0159 % ||T1||/||T2|| : 5.6708 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 | | 0.336266 | | 3 2 | 1 1 | 10 | | -0.336266 | | 6 7 | 1 1 | 37 | | 0.608928 | | 7 6 | 1 1 | 30 | | -0.608928 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047057 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196961 Printed all double excitations greater than 0.034733 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1216 % Double Excitation Contribution : 3.8784 % ||T1||/||T2|| : 4.9783 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 | | 0.325995 | | 3 2 | 1 1 | 10 | | 0.325995 | | 6 7 | 1 1 | 37 | | 0.611141 | | 7 6 | 1 1 | 30 | | 0.611141 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.066122 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047562 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.047562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196083 Printed all double excitations greater than 0.039387 ******************************************************************************* -------------------------- 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 0.6934629207 18.8700859710 2 1.0649395764 28.9784799728 3 1.0982381127 29.8845792389 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.607828541920725 @@ 4 2 -198.236351886272161 @@ 4 3 -198.203053349930400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9123 % Double Excitation Contribution (+/-): 0.1458 % / 98.9419 % ||T1||/||T2|| : 0.0960 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 | | -0.063041 | | 7 6 | 1 1 | 30 | | 0.063041 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.909505 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.331876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.019103 Printed all double excitations greater than 0.199086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1339 % Double Excitation Contribution (+/-): 0.1854 % / 0.6807 % ||T1||/||T2|| : 10.6986 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 | | 0.399579 | | 3 2 | 1 1 | 10 | | 0.399579 | | 6 7 | 1 1 | 37 | | 0.578300 | | 7 6 | 1 1 | 30 | | 0.578300 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020708 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7416 % Double Excitation Contribution (+/-): 0.1978 % / 1.0607 % ||T1||/||T2|| : 8.8580 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 | | 0.355441 | | 3 2 | 1 1 | 10 | | -0.355441 | | 6 7 | 1 1 | 37 | | 0.605217 | | 7 6 | 1 1 | 30 | | -0.605217 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.045906 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022848 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.022848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022436 ******************************************************************************* -------------------------- 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 0.6641250574 18.0717621005 2 0.9649224246 26.2568748275 3 1.0488959583 28.5419109170 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.637166405232250 @@ 5 2 -198.336369038077947 @@ 5 3 -198.252395504356883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8581 % Double Excitation Contribution : 4.1419 % ||T1||/||T2|| : 4.8108 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 | | 0.212468 | | 3 7 | 1 1 | 90 | | 0.212468 | | 5 1 | 1 3 | 29 | | 0.913985 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.111936 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.045668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.195814 Printed all double excitations greater than 0.040703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8490 % Double Excitation Contribution : 4.1510 % ||T1||/||T2|| : 4.8052 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 | | 0.687938 | | 3 7 | 1 1 | 90 | | -0.687938 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.067598 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.067598 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061987 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4810 % Double Excitation Contribution : 6.5190 % ||T1||/||T2|| : 3.7868 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 | | 0.592732 | | 3 7 | 1 1 | 90 | | 0.592732 | | 5 1 | 1 3 | 29 | | -0.240324 | | 5 1 | 2 3 | 30 | | -0.353983 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.073695 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.073695 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.066205 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053914 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.053914 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.071617 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.071617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.193371 Printed all double excitations greater than 0.051065 ******************************************************************************* -------------------------- 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 0.4123533967 11.2207067073 2 0.7922996733 21.5595708186 3 0.7949014687 21.6303692728 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.888938065956950 @@ 5 2 -198.508991789372146 @@ 5 3 -198.506389993975802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4020 % Double Excitation Contribution (+/-): 0.1253 % / 0.4727 % ||T1||/||T2|| : 12.8923 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 | | 0.972621 | | 5 1 | 2 3 | 30 | | -0.200464 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004053 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009178 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011368 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.007731 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004826 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004236 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008202 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008202 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003659 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013412 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005186 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005116 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005116 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013918 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007300 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005767 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006714 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006714 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010887 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006022 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003535 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003535 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010108 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008066 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006819 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004177 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008986 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005146 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004077 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004685 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005966 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007465 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003228 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003836 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003749 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006129 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003749 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006129 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004077 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004685 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.003996 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005966 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007465 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003228 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003836 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003322 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005628 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | 0.003298 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006116 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.003640 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003791 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004880 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003371 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004323 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003692 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003791 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004880 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003371 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004323 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003692 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003373 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003274 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003248 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007131 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003645 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005202 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003764 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003694 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004717 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004529 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003541 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003433 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008470 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011018 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003645 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005202 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003764 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003694 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004717 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004529 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003541 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003433 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008470 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011018 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003256 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003256 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008037 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004283 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003980 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009355 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005245 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003402 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005254 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003921 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005839 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006555 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004432 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003256 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003256 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008037 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004283 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003980 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009355 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005245 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003402 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005254 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003921 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005839 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006555 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4836 % Double Excitation Contribution (+/-): 0.1501 % / 96.3663 % ||T1||/||T2|| : 0.1900 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 | | 0.128406 | | 3 7 | 1 1 | 90 | | -0.128406 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.677713 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.677713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.037329 Printed all double excitations greater than 0.196486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9151 % Double Excitation Contribution (+/-): 0.1499 % / 93.9350 % ||T1||/||T2|| : 0.2507 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 | | -0.164344 | | 3 7 | 1 1 | 90 | | -0.164344 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.668860 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.668860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.048642 Printed all double excitations greater than 0.193995 ******************************************************************************* -------------------------- 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 0.4478851162 12.1875739784 2 0.8373179254 22.7845797743 3 1.0293490109 28.0100114220 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.853406346453113 @@ 6 2 -198.463973537222302 @@ 6 3 -198.271942451725920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3541 % Double Excitation Contribution : 8.6459 % ||T1||/||T2|| : 3.2506 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 | | 0.940950 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.223765 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.067793 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.065367 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.066259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191159 Printed all double excitations greater than 0.058808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6147 % Double Excitation Contribution : 4.3853 % ||T1||/||T2|| : 4.6694 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 | | 0.967614 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.094651 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.043884 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.053144 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047364 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.053245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3836 % Double Excitation Contribution : 42.6164 % ||T1||/||T2|| : 1.1604 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 | | 0.698703 | | 5 2 | 2 1 | 23 | | -0.248307 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.601814 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.131541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.151504 Printed all double excitations greater than 0.130563 ******************************************************************************* -------------------------- 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 0.4121360243 11.2147917035 2 0.8155946827 22.1934602700 3 0.9748912345 26.5281399440 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.889155438353328 @@ 6 2 -198.485696779955475 @@ 6 3 -198.326400228168097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3200 % Double Excitation Contribution (+/-): 0.1832 % / 1.4969 % ||T1||/||T2|| : 7.6500 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 | | 0.973411 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.084633 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030541 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6061 % Double Excitation Contribution (+/-): 0.3877 % / 1.0062 % ||T1||/||T2|| : 8.4109 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 | | 0.977702 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.047251 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.038746 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8217 % Double Excitation Contribution (+/-): 1.9068 % / 58.2715 % ||T1||/||T2|| : 0.8135 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 | | 0.552568 | | 5 2 | 1 1 | 22 | | 0.203048 | | 5 2 | 2 1 | 23 | | -0.191139 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.716534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.126209 Printed all double excitations greater than 0.155149 ******************************************************************************* -------------------------- 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 0.4478851162 12.1875739784 2 0.8373179254 22.7845797743 3 1.0293490109 28.0100114220 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.853406346453113 @@ 7 2 -198.463973537222302 @@ 7 3 -198.271942451725920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3541 % Double Excitation Contribution : 8.6459 % ||T1||/||T2|| : 3.2506 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 | | 0.940950 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.223765 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.067793 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.065367 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.066259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.191159 Printed all double excitations greater than 0.058808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6147 % Double Excitation Contribution : 4.3853 % ||T1||/||T2|| : 4.6694 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 | | 0.967614 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.094651 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.043884 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.053144 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.053245 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3836 % Double Excitation Contribution : 42.6164 % ||T1||/||T2|| : 1.1604 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 | | 0.698703 | | 5 3 | 2 1 | 26 | | -0.248307 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.601814 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.131541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.151504 Printed all double excitations greater than 0.130563 ******************************************************************************* -------------------------- 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 0.4121360243 11.2147917035 2 0.8155946827 22.1934602700 3 0.9748912345 26.5281399440 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.889155438353328 @@ 7 2 -198.485696779955447 @@ 7 3 -198.326400228168097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3200 % Double Excitation Contribution (+/-): 0.1832 % / 1.4969 % ||T1||/||T2|| : 7.6500 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 | | 0.973411 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.084633 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030541 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198313 Printed all double excitations greater than 0.025923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6061 % Double Excitation Contribution (+/-): 0.3877 % / 1.0062 % ||T1||/||T2|| : 8.4109 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 | | 0.977702 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.047251 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.038746 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198601 Printed all double excitations greater than 0.023612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8217 % Double Excitation Contribution (+/-): 1.9068 % / 58.2715 % ||T1||/||T2|| : 0.8135 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 | | 0.552568 | | 5 3 | 1 1 | 25 | | 0.203048 | | 5 3 | 2 1 | 26 | | -0.191139 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.716534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.126209 Printed all double excitations greater than 0.155149 ******************************************************************************* -------------------------- 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 0.7887573502 21.4631793047 2 0.9649218538 26.2568592964 3 0.9658168839 26.2812143037 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.512534112435560 @@ 8 2 -198.336369608833849 @@ 8 3 -198.335474578758522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7202 % Double Excitation Contribution : 99.2798 % ||T1||/||T2|| : 0.0852 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 | | -0.057536 | | 3 6 | 1 1 | 30 | | 0.057536 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.687857 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.687857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.016973 Printed all double excitations greater than 0.199279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8489 % Double Excitation Contribution : 4.1511 % ||T1||/||T2|| : 4.8052 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 | | 0.687938 | | 3 6 | 1 1 | 30 | | 0.687939 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.067596 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.067596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195805 Printed all double excitations greater than 0.040749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8351 % Double Excitation Contribution : 4.1649 % ||T1||/||T2|| : 4.7969 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 | | 0.687056 | | 3 6 | 1 1 | 30 | | -0.687056 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.067799 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.067799 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.050234 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.050235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195791 Printed all double excitations greater than 0.040816 ******************************************************************************* -------------------------- 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 0.7922996264 21.5595695424 2 0.9411402122 25.6097279099 3 0.9637703140 26.2255243037 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.508991836270923 @@ 8 2 -198.360151250425417 @@ 8 3 -198.337521148663257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4839 % Double Excitation Contribution (+/-): 0.1501 % / 96.3661 % ||T1||/||T2|| : 0.1900 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 | | -0.128411 | | 3 6 | 1 1 | 30 | | -0.128411 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.677714 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.677714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.037330 Printed all double excitations greater than 0.196485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6508 % Double Excitation Contribution (+/-): 0.3313 % / 1.0179 % ||T1||/||T2|| : 8.5508 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 | | 0.692722 | | 3 6 | 1 1 | 30 | | 0.692722 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.033767 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.033767 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027071 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.028830 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.027071 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.028830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5326 % Double Excitation Contribution (+/-): 0.3773 % / 1.0902 % ||T1||/||T2|| : 8.1943 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 | | -0.696691 | | 3 6 | 1 1 | 30 | | 0.696691 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034289 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.034289 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027359 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.027359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198527 Printed all double excitations greater than 0.024227 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 : -199.3012914626364136 Iter. 1: Coupled cluster CC3 energy : -199.3171365601467926 Iter. 2: Coupled cluster CC3 energy : -199.3163540012279498 Iter. 3: Coupled cluster CC3 energy : -199.3169779153618038 Iter. 4: Coupled cluster CC3 energy : -199.3170178595250945 Iter. 5: Coupled cluster CC3 energy : -199.3170011117550757 Iter. 6: Coupled cluster CC3 energy : -199.3169997057974570 Iter. 7: Coupled cluster CC3 energy : -199.3170006481738596 Iter. 8: Coupled cluster CC3 energy : -199.3170000861199185 Iter. 9: Coupled cluster CC3 energy : -199.3170002215354373 Iter. 10: Coupled cluster CC3 energy : -199.3170001670569320 Iter. 11: Coupled cluster CC3 energy : -199.3170001900445527 Iter. 12: Coupled cluster CC3 energy : -199.3170001915969749 CC3 energy converged to within 0.10D-07 is -199.317000191597 Final 2-norm of the CC vector function: 9.05143576D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7550796251 Total RSTAR energy: -199.3012914626 Total CC3 energy: -199.3170001916 +--------------------------------------------+ ! 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= 1.018108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5419796909 14.7480176042 2 0.5603515705 15.2479418785 3 0.9693649445 26.3777619441 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.775020500655700 @@ 1 2 -198.756648621061231 @@ 1 3 -198.347635247111299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2134 % Double Excitation Contribution : 99.7866 % ||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 2 | 1 1 | 40 | | -0.009699 | | 3 3 | 1 1 | 47 | | 0.009699 | | 6 6 | 1 1 | 82 | | 0.029219 | | 7 7 | 1 1 | 89 | | -0.029219 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.634993 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.634993 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.215795 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.215795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.009238 Printed all double excitations greater than 0.199787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9290 % Double Excitation Contribution : 99.0710 % ||T1||/||T2|| : 0.0968 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 | | -0.082486 | | 6 6 | 1 1 | 82 | | 0.029286 | | 7 7 | 1 1 | 89 | | 0.029286 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.620088 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.620088 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.243950 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.243950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.019277 Printed all double excitations greater than 0.199069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.9717 % Double Excitation Contribution : 33.0283 % ||T1||/||T2|| : 1.4240 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 | | 0.787256 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.390233 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.153109 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.218224 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.218224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.163672 Printed all double excitations greater than 0.114941 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= 0.969365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543591 14.791866 2 0.561812 15.287675 3 0.970132 26.398635 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= 0.970132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543567 14.791213 2 0.561790 15.287082 3 0.970125 26.398446 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.346875126659739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2152 % Double Excitation Contribution : 99.7848 % ||T1||/||T2|| : 0.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.009745 | | 3 3 | 1 1 | 47 | | 0.009745 | | 6 6 | 1 1 | 82 | | 0.029355 | | 7 7 | 1 1 | 89 | | -0.029355 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.634578 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.634578 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.216739 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.216739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.009277 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9325 % Double Excitation Contribution : 99.0675 % ||T1||/||T2|| : 0.0970 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 | | -0.082592 | | 6 6 | 1 1 | 82 | | 0.029412 | | 7 7 | 1 1 | 89 | | 0.029412 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.619756 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.619756 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.244613 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.244613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.019314 Printed all double excitations greater than 0.199065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2854 % Double Excitation Contribution : 32.7146 % ||T1||/||T2|| : 1.4341 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 | | 0.788950 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.389149 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.153089 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.215858 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.215858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.164055 Printed all double excitations greater than 0.114393 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= 0.561790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555668 15.120487 2 0.572832 15.587551 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= 0.572832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555367 15.112311 2 0.572557 15.580075 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= 0.572557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555374 15.112506 2 0.572564 15.580254 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.744436362723235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2278 % Double Excitation Contribution : 99.7722 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.010148 | | 3 3 | 1 1 | 47 | | 0.010148 | | 6 6 | 1 1 | 82 | | 0.030265 | | 7 7 | 1 1 | 89 | | -0.030265 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.631715 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.631715 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.223238 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.223238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.009545 Printed all double excitations greater than 0.199772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9602 % Double Excitation Contribution : 99.0398 % ||T1||/||T2|| : 0.0985 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 | | -0.083498 | | 6 6 | 1 1 | 82 | | 0.030265 | | 7 7 | 1 1 | 89 | | 0.030265 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.617450 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.617450 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.249165 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.249165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.019598 Printed all double excitations greater than 0.199038 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555840 15.125176 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555828 15.124847 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.761172264061287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2283 % Double Excitation Contribution : 99.7717 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.010156 | | 3 3 | 1 1 | 47 | | 0.010156 | | 6 6 | 1 1 | 82 | | 0.030307 | | 7 7 | 1 1 | 89 | | -0.030307 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.631609 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.631609 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.223467 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.223467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.009556 Printed all double excitations greater than 0.199772 -------------------------- 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= 1.064941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9513702423 25.8881011898 2 1.0129185751 27.5629165201 3 1.0650516298 28.9815291012 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.365629949273028 @@ 1 2 -198.304081616508569 @@ 1 3 -198.251948561825543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0422 % Double Excitation Contribution (+/-): 0.2825 % / 1.6753 % ||T1||/||T2|| : 7.0766 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 | | -0.901611 | | 6 6 | 1 1 | 82 | | -0.199711 | | 7 7 | 1 1 | 89 | | -0.199711 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049165 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029875 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.3737 % / 0.7304 % ||T1||/||T2|| : 9.4639 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 | | 0.461493 | | 2 2 | 1 1 | 40 | | -0.361005 | | 3 3 | 1 1 | 47 | | -0.361005 | | 5 5 | 1 2 | 68 | | 0.266846 | | 6 6 | 1 1 | 82 | | -0.452895 | | 7 7 | 1 1 | 89 | | -0.452895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005586 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008253 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008114 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006270 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008253 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008114 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006270 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005924 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016938 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007797 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004811 | | 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004276 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011109 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004226 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007221 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005236 | | 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004276 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011109 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004226 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007221 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005236 | | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010458 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006415 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004540 | | 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013483 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 | | 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013483 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006415 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004540 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005227 | | 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004234 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005227 | | 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004234 | | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016526 | | 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004470 | | 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007078 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012333 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016564 | | 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006186 | | 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007335 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.011012 | | 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005766 | | 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006143 | | 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006143 | | 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 | | 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009180 | | 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005545 | | 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005545 | | 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004470 | | 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007078 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012333 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016564 | | 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006186 | | 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007335 | | 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006143 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.011012 | | 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005766 | | 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006143 | | 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 | | 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005545 | | 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009180 | | 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005545 | | 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007221 | | 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007221 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019623 | | 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005951 | | 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006616 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018948 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014769 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016080 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006701 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007795 | | 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014769 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016080 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006701 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007795 | | 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014517 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007714 | | 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009706 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007638 | | 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006721 | | 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009706 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007638 | | 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006721 | | 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005878 | | 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004617 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005191 | | 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004617 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005191 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008059 | | 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005393 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010024 | | 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004306 | | 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009083 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004302 | | 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005393 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010024 | | 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004306 | | 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009083 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.004203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9278 % Double Excitation Contribution (+/-): 0.2216 % / 0.8506 % ||T1||/||T2|| : 9.6056 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 | | -0.404613 | | 3 3 | 1 1 | 47 | | 0.404613 | | 6 6 | 1 1 | 82 | | -0.573882 | | 7 7 | 1 1 | 89 | | 0.573882 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.025546 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023632 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020709 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= 1.065052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.951370 25.888102 2 1.012919 27.562919 3 1.065052 28.981533 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.251948422164389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0422 % Double Excitation Contribution (+/-): 0.2825 % / 1.6753 % ||T1||/||T2|| : 7.0766 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 | | -0.901611 | | 6 6 | 1 1 | 82 | | -0.199711 | | 7 7 | 1 1 | 89 | | -0.199711 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049165 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029875 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8958 % Double Excitation Contribution (+/-): 0.3737 % / 0.7304 % ||T1||/||T2|| : 9.4639 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 | | 0.461493 | | 2 2 | 1 1 | 40 | | -0.361005 | | 3 3 | 1 1 | 47 | | -0.361005 | | 5 5 | 1 2 | 68 | | 0.266845 | | 6 6 | 1 1 | 82 | | -0.452895 | | 7 7 | 1 1 | 89 | | -0.452895 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005586 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008253 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008114 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006270 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008253 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008114 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006270 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005924 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016938 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007797 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004811 | | 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004276 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011109 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004226 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007221 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005236 | | 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004276 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011109 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004226 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007221 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005236 | | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010458 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006415 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004540 | | 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013483 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 | | 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013483 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006415 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004540 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005227 | | 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004234 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005227 | | 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004234 | | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016526 | | 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004470 | | 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007078 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012333 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016564 | | 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006186 | | 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007335 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.011012 | | 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005766 | | 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006143 | | 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006143 | | 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 | | 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009180 | | 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005545 | | 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005545 | | 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004470 | | 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007078 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012333 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016564 | | 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006186 | | 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007335 | | 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006143 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.011012 | | 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005766 | | 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006143 | | 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 | | 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005545 | | 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009180 | | 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005545 | | 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007221 | | 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007221 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019623 | | 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005951 | | 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006616 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018948 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014769 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016080 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006701 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007795 | | 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014769 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016080 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006701 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007795 | | 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014517 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007714 | | 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009706 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007638 | | 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006721 | | 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009706 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007638 | | 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006721 | | 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005878 | | 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004617 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005191 | | 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004617 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005191 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008059 | | 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005393 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010024 | | 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004306 | | 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009083 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004302 | | 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005393 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010024 | | 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004306 | | 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009083 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198893 Printed all double excitations greater than 0.004203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9278 % Double Excitation Contribution (+/-): 0.2216 % / 0.8506 % ||T1||/||T2|| : 9.6056 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 | | -0.404613 | | 3 3 | 1 1 | 47 | | 0.404613 | | 6 6 | 1 1 | 82 | | -0.573882 | | 7 7 | 1 1 | 89 | | 0.573882 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.025546 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023632 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020709 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.012919 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.951454 25.890376 2 1.012918 27.562908 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.304081927170643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0485 % Double Excitation Contribution (+/-): 0.2818 % / 1.6698 % ||T1||/||T2|| : 7.0882 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 | | -0.901419 | | 6 6 | 1 1 | 82 | | -0.200082 | | 7 7 | 1 1 | 89 | | -0.200082 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049078 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029791 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.198039 Printed all double excitations greater than 0.027939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8972 % Double Excitation Contribution (+/-): 0.3730 % / 0.7298 % ||T1||/||T2|| : 9.4697 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 | | 0.461526 | | 2 2 | 1 1 | 40 | | -0.360898 | | 3 3 | 1 1 | 47 | | -0.360898 | | 5 5 | 1 2 | 68 | | 0.267388 | | 6 6 | 1 1 | 82 | | -0.452800 | | 7 7 | 1 1 | 89 | | -0.452800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.005579 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.008240 | | 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.008102 | | 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006261 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.008240 | | 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.008102 | | 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006261 | | 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | 0.005919 | | 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.016922 | | 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.007792 | | 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | -0.004809 | | 6 1 6 1 | 1 1 1 2 | 82 14 | (-) 3335 | 0.004271 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (+) 3348 | -0.011089 | | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.004222 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (+) 3349 | -0.007211 | | 6 1 6 1 | 1 2 1 3 | 82 28 | (-) 3349 | 0.005230 | | 7 1 7 1 | 1 1 1 2 | 89 14 | (-) 3930 | 0.004271 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (+) 3943 | -0.011089 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.004222 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (+) 3944 | -0.007211 | | 7 1 7 1 | 1 2 1 3 | 89 28 | (-) 3944 | 0.005230 | | 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.010443 | | 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | 0.004895 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (+) 3361 | 0.006406 | | 6 2 6 2 | 1 1 1 1 | 82 40 | (-) 3361 | -0.004529 | | 7 2 7 2 | 1 1 1 1 | 89 40 | (+) 3956 | 0.013462 | | 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | 0.004895 | | 6 3 6 3 | 1 1 1 1 | 82 47 | (+) 3368 | 0.013462 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (+) 3963 | 0.006406 | | 7 3 7 3 | 1 1 1 1 | 89 47 | (-) 3963 | -0.004529 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.005226 | | 6 5 6 5 | 1 2 1 2 | 82 69 | (-) 3390 | -0.004230 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.005226 | | 7 5 7 5 | 1 2 1 2 | 89 69 | (-) 3985 | -0.004230 | | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.016497 | | 6 2 5 1 | 1 2 2 3 | 45 16 | (-) 5566 | 0.004468 | | 5 2 6 1 | 1 1 1 2 | 52 8 | (-) 5894 | 0.007075 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.012334 | | 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | -0.016544 | | 5 2 6 1 | 2 1 1 3 | 53 15 | (-) 5953 | 0.006182 | | 5 2 6 1 | 1 2 1 3 | 52 16 | (-) 5902 | -0.007341 | | 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.010993 | | 5 1 6 2 | 1 2 1 1 | 52 23 | (-) 5909 | -0.005764 | | 5 1 6 2 | 1 3 1 1 | 52 24 | (-) 5910 | 0.006146 | | 5 4 6 3 | 1 1 1 1 | 52 35 | (-) 5921 | -0.006146 | | 5 6 6 5 | 1 1 1 2 | 52 45 | (-) 5931 | 0.008838 | | 5 5 6 6 | 2 1 1 1 | 53 52 | (-) 5990 | -0.009183 | | 5 5 6 6 | 4 1 1 1 | 55 52 | (-) 6097 | -0.005549 | | 8 5 7 6 | 1 1 1 1 | 66 52 | (-) 6757 | 0.005549 | | 7 3 5 1 | 1 2 2 3 | 45 16 | (-) 7912 | 0.004468 | | 5 3 7 1 | 1 1 1 2 | 55 8 | (-) 8399 | 0.007075 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.012334 | | 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.016544 | | 5 3 7 1 | 2 1 1 3 | 56 15 | (-) 8461 | 0.006182 | | 5 3 7 1 | 1 2 1 3 | 55 16 | (-) 8407 | -0.007341 | | 5 4 7 2 | 1 1 1 1 | 55 22 | (-) 8413 | -0.006146 | | 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.010993 | | 5 1 7 3 | 1 2 1 1 | 55 26 | (-) 8417 | -0.005764 | | 5 1 7 3 | 1 3 1 1 | 55 27 | (-) 8418 | -0.006146 | | 5 7 7 5 | 1 1 1 2 | 55 45 | (-) 8436 | 0.008838 | | 5 8 7 6 | 1 1 1 1 | 55 52 | (-) 8443 | -0.005549 | | 5 5 7 7 | 2 1 1 1 | 56 55 | (-) 8501 | -0.009183 | | 5 5 7 7 | 4 1 1 1 | 58 55 | (-) 8614 | 0.005549 | | 6 3 7 2 | 1 1 1 1 | 37 10 | (+) 9928 | -0.007209 | | 7 2 6 3 | 1 1 1 1 | 30 17 | (+) 9704 | -0.007209 | | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.019639 | | 5 5 1 1 | 2 1 3 2 | 30 15 | (-) 10648 | -0.005960 | | 5 5 1 1 | 1 2 3 2 | 29 16 | (-) 10620 | -0.006619 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.018943 | | 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 11116 | -0.007593 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.014754 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.016058 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 11131 | 0.006697 | | 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 11131 | -0.007787 | | 7 5 3 1 | 1 1 1 2 | 50 15 | (-) 11438 | -0.007593 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.014754 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.016058 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (+) 11453 | 0.006697 | | 7 5 3 1 | 1 2 1 3 | 50 30 | (-) 11453 | -0.007787 | | 1 5 5 1 | 1 1 2 3 | 70 29 | (-) 12642 | -0.014493 | | 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.007705 | | 2 5 6 1 | 1 1 1 2 | 83 15 | (-) 13616 | -0.009711 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.007618 | | 2 5 6 1 | 1 2 1 3 | 83 30 | (-) 13631 | -0.006707 | | 3 5 7 1 | 1 1 1 2 | 90 15 | (-) 14218 | -0.009711 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.007618 | | 3 5 7 1 | 1 2 1 3 | 90 30 | (-) 14233 | -0.006707 | | 7 6 3 2 | 1 1 1 1 | 50 43 | (+) 11466 | 0.005870 | | 2 1 6 5 | 1 1 1 2 | 83 70 | (+) 13671 | -0.004610 | | 2 1 6 5 | 2 1 1 2 | 84 70 | (-) 13754 | 0.005186 | | 3 1 7 5 | 1 1 1 2 | 90 70 | (+) 14273 | -0.004610 | | 3 1 7 5 | 2 1 1 2 | 91 70 | (-) 14363 | 0.005186 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.008052 | | 5 6 2 1 | 1 1 1 2 | 22 8 | (-) 15093 | 0.005391 | | 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | -0.010020 | | 5 6 2 1 | 2 1 1 3 | 23 15 | (-) 15122 | 0.004304 | | 2 5 5 2 | 1 1 2 1 | 46 22 | (-) 15911 | -0.009084 | | 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.004317 | | 5 7 3 1 | 1 1 1 2 | 25 8 | (-) 17508 | 0.005391 | | 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | -0.010020 | | 5 7 3 1 | 2 1 1 3 | 26 15 | (-) 17540 | 0.004304 | | 3 5 5 3 | 1 1 2 1 | 46 25 | (-) 18260 | -0.009084 | | 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.004317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.004201 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.951454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.951539 25.892701 Converged root to diff. -0.000085 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.365460893734110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0559 % Double Excitation Contribution (+/-): 0.2805 % / 1.6636 % ||T1||/||T2|| : 7.1020 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 | | -0.901224 | | 6 6 | 1 1 | 82 | | -0.200455 | | 7 7 | 1 1 | 89 | | -0.200455 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.049019 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.029706 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.029706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.198046 Printed all double excitations greater than 0.027886 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.041547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2631142901 7.1597040398 2 0.9213961199 25.0724638288 3 1.0360715862 28.1929420020 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.053885901467510 @@ 2 2 -198.395604071673716 @@ 2 3 -198.280928605362760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3178 % Double Excitation Contribution : 5.6822 % ||T1||/||T2|| : 4.0742 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 | | 0.955520 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.163423 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055159 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9635 % Double Excitation Contribution : 7.0365 % ||T1||/||T2|| : 3.6348 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 | | 0.934259 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075656 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056354 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.092010 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055063 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.067400 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.069141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.192835 Printed all double excitations greater than 0.053053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1505 % Double Excitation Contribution : 10.8495 % ||T1||/||T2|| : 2.8665 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 | | 0.933740 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.072376 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.072536 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.220316 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.188839 Printed all double excitations greater than 0.065877 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.036072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263121 7.159888 2 0.921398 25.072517 3 1.036072 28.192954 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.280928175264393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3179 % Double Excitation Contribution : 5.6821 % ||T1||/||T2|| : 4.0742 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 | | 0.955521 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.163422 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055159 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9663 % Double Excitation Contribution : 7.0337 % ||T1||/||T2|| : 3.6356 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 | | 0.934276 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075640 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056339 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.091988 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055057 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.067381 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.069115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1556 % Double Excitation Contribution : 10.8444 % ||T1||/||T2|| : 2.8673 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 | | 0.933765 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.072363 | | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.072516 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.220257 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.073613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.188844 Printed all double excitations greater than 0.065862 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= 0.921398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263290 7.164489 2 0.921418 25.073053 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.395582415075893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3490 % Double Excitation Contribution : 5.6510 % ||T1||/||T2|| : 4.0861 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 | | 0.955703 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.162756 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055019 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0406 % Double Excitation Contribution : 6.9594 % ||T1||/||T2|| : 3.6564 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 | | 0.934724 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075007 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.055820 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.091642 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.054927 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.066996 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.068459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052761 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264170 7.188434 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264169 7.188410 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.052830981046839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4915 % Double Excitation Contribution : 5.5085 % ||T1||/||T2|| : 4.1417 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 | | 0.956537 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.159694 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.054350 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046940 ******************************************************************************* -------------------------- 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= 1.015559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099141904 5.7120556856 2 0.8959602552 24.3803187403 3 1.0069680447 27.4009943510 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.107086001216970 @@ 2 2 -198.421039936427377 @@ 2 3 -198.310032146913073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5681 % Double Excitation Contribution (+/-): 0.2264 % / 1.2055 % ||T1||/||T2|| : 8.2968 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 | | 0.973657 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.065193 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025887 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9903 % Double Excitation Contribution (+/-): 0.4604 % / 1.5494 % ||T1||/||T2|| : 6.9827 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 | | -0.310346 | | 5 6 | 2 1 | 53 | | 0.917143 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.033184 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.040027 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045315 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9393 % Double Excitation Contribution (+/-): 1.4954 % / 21.5653 % ||T1||/||T2|| : 1.8266 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 | | 0.801996 | | 1 2 | 2 1 | 23 | | -0.212456 | | 5 6 | 2 1 | 53 | | 0.245785 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.420859 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.097362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.175430 Printed all double excitations greater than 0.096043 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.006968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209916 5.712118 2 0.895941 24.379782 3 1.007069 27.403731 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.007069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209917 5.712119 2 0.895941 24.379790 3 1.007069 27.403729 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.309931643096974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5683 % Double Excitation Contribution (+/-): 0.2264 % / 1.2053 % ||T1||/||T2|| : 8.2975 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 | | 0.973660 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.065175 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025886 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9905 % Double Excitation Contribution (+/-): 0.4603 % / 1.5492 % ||T1||/||T2|| : 6.9830 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 | | -0.310321 | | 5 6 | 2 1 | 53 | | 0.917157 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.033182 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.040019 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045305 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7429 % Double Excitation Contribution (+/-): 1.4732 % / 20.7838 % ||T1||/||T2|| : 1.8689 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 | | 0.807077 | | 1 2 | 2 1 | 23 | | -0.211930 | | 5 6 | 2 1 | 53 | | 0.246631 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.412224 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.098056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.176344 Printed all double excitations greater than 0.094355 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= 0.895941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210060 5.716030 2 0.895982 24.380902 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.421018491965611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5754 % Double Excitation Contribution (+/-): 0.2257 % / 1.1990 % ||T1||/||T2|| : 8.3182 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 | | 0.973723 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.064928 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025832 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.4557 % / 1.5336 % ||T1||/||T2|| : 7.0191 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 | | -0.310138 | | 5 6 | 2 1 | 53 | | 0.917407 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.032861 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.039813 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045088 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.032218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028209 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210845 5.737379 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210845 5.737379 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 -199.106155384460209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6104 % Double Excitation Contribution (+/-): 0.2227 % / 1.1669 % ||T1||/||T2|| : 8.4241 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 | | 0.974030 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.063566 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.025530 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.041547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2631142901 7.1597040398 2 0.9213961199 25.0724638288 3 1.0360715862 28.1929420020 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.053885901467481 @@ 3 2 -198.395604071673716 @@ 3 3 -198.280928605362789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3178 % Double Excitation Contribution : 5.6822 % ||T1||/||T2|| : 4.0742 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 | | 0.955520 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050478 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.163423 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9635 % Double Excitation Contribution : 7.0365 % ||T1||/||T2|| : 3.6348 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 | | 0.934259 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056354 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075656 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.092010 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055063 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.069141 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.067400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.192835 Printed all double excitations greater than 0.053053 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1505 % Double Excitation Contribution : 10.8495 % ||T1||/||T2|| : 2.8665 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 | | 0.933740 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.072376 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.072536 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.220316 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.188839 Printed all double excitations greater than 0.065877 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.036072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263121 7.159888 2 0.921398 25.072517 3 1.036072 28.192954 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.280928175264393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3179 % Double Excitation Contribution : 5.6821 % ||T1||/||T2|| : 4.0742 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 | | 0.955521 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050478 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.163422 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194235 Printed all double excitations greater than 0.047674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9663 % Double Excitation Contribution : 7.0337 % ||T1||/||T2|| : 3.6356 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 | | 0.934276 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056339 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075640 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.091988 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055057 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.069115 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.067381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.192838 Printed all double excitations greater than 0.053042 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1556 % Double Excitation Contribution : 10.8444 % ||T1||/||T2|| : 2.8673 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 | | 0.933765 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.072363 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.072516 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.220257 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.073613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.188844 Printed all double excitations greater than 0.065862 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= 0.921398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263290 7.164489 2 0.921418 25.073053 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.395582415075893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3490 % Double Excitation Contribution : 5.6510 % ||T1||/||T2|| : 4.0861 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 | | 0.955703 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050447 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.162756 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0406 % Double Excitation Contribution : 6.9594 % ||T1||/||T2|| : 3.6564 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 | | 0.934724 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.055820 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075007 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.091642 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.054927 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.068459 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.066996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9503 Printed all single excitations greater than 0.192915 Printed all double excitations greater than 0.052761 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.263290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264170 7.188434 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264169 7.188410 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.052830981046839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4915 % Double Excitation Contribution : 5.5085 % ||T1||/||T2|| : 4.1417 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 | | 0.956537 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050296 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.159694 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.054350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046940 ******************************************************************************* -------------------------- 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= 1.015559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2099141904 5.7120556856 2 0.8959602552 24.3803187403 3 1.0069680447 27.4009943510 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.107086001216970 @@ 3 2 -198.421039936427348 @@ 3 3 -198.310032146913073 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5681 % Double Excitation Contribution (+/-): 0.2264 % / 1.2055 % ||T1||/||T2|| : 8.2968 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 | | 0.973657 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.065193 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034161 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9903 % Double Excitation Contribution (+/-): 0.4604 % / 1.5494 % ||T1||/||T2|| : 6.9827 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 | | -0.310346 | | 5 7 | 2 1 | 56 | | 0.917143 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.033184 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.040027 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045315 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9393 % Double Excitation Contribution (+/-): 1.4954 % / 21.5653 % ||T1||/||T2|| : 1.8266 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 | | 0.801996 | | 1 3 | 2 1 | 26 | | -0.212456 | | 5 7 | 2 1 | 56 | | 0.245785 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.420859 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.097362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.175430 Printed all double excitations greater than 0.096043 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.006968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209916 5.712118 2 0.895941 24.379782 3 1.007069 27.403731 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.007069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209917 5.712119 2 0.895941 24.379790 3 1.007069 27.403729 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.309931643096974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5683 % Double Excitation Contribution (+/-): 0.2264 % / 1.2053 % ||T1||/||T2|| : 8.2975 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 | | 0.973660 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.065175 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034161 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9905 % Double Excitation Contribution (+/-): 0.4603 % / 1.5492 % ||T1||/||T2|| : 6.9830 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 | | -0.310321 | | 5 7 | 2 1 | 56 | | 0.917157 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.033182 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.040019 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045305 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028352 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7429 % Double Excitation Contribution (+/-): 1.4732 % / 20.7838 % ||T1||/||T2|| : 1.8689 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 | | 0.807077 | | 1 3 | 2 1 | 26 | | -0.211930 | | 5 7 | 2 1 | 56 | | 0.246631 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.412224 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.098056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.176344 Printed all double excitations greater than 0.094355 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= 0.895941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210060 5.716030 2 0.895982 24.380902 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.421018491965583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5754 % Double Excitation Contribution (+/-): 0.2257 % / 1.1990 % ||T1||/||T2|| : 8.3182 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 | | 0.973723 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.064928 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034046 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0107 % Double Excitation Contribution (+/-): 0.4557 % / 1.5336 % ||T1||/||T2|| : 7.0191 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 | | -0.310138 | | 5 7 | 2 1 | 56 | | 0.917407 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.032861 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.039813 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045088 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.032218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028209 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210845 5.737379 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210845 5.737379 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 -199.106155384460180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6104 % Double Excitation Contribution (+/-): 0.2227 % / 1.1669 % ||T1||/||T2|| : 8.4241 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 | | 0.974030 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.063566 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033521 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.025530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198606 Printed all double excitations greater than 0.023576 ******************************************************************************* -------------------------- 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= 1.103426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5390607847 14.6685901253 2 1.0627956662 28.9201412100 3 1.0995264892 29.9196377461 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.777939406887441 @@ 4 2 -198.254204525382988 @@ 4 3 -198.217473702417806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1106 % Double Excitation Contribution : 99.8894 % ||T1||/||T2|| : 0.0333 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 | | 0.006962 | | 3 2 | 1 1 | 10 | | 0.006962 | | 6 7 | 1 1 | 37 | | -0.021028 | | 7 6 | 1 1 | 30 | | -0.021028 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922147 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.310447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.006652 Printed all double excitations greater than 0.199889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7619 % Double Excitation Contribution : 91.2381 % ||T1||/||T2|| : 0.3099 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 | | 0.159601 | | 3 2 | 1 1 | 10 | | 0.159601 | | 6 7 | 1 1 | 37 | | 0.134631 | | 7 6 | 1 1 | 30 | | 0.134631 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.288992 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.877909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.059201 Printed all double excitations greater than 0.191037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3515 % Double Excitation Contribution : 3.6485 % ||T1||/||T2|| : 5.1389 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 | | 0.338178 | | 3 2 | 1 1 | 10 | | -0.338178 | | 6 7 | 1 1 | 37 | | 0.605257 | | 7 6 | 1 1 | 30 | | -0.605257 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054912 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.054912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038202 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= 1.099526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.539197 14.672300 2 1.063002 28.925768 3 1.099525 29.919604 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.217474937461247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1106 % Double Excitation Contribution : 99.8894 % ||T1||/||T2|| : 0.0333 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 | | 0.006958 | | 3 2 | 1 1 | 10 | | 0.006958 | | 6 7 | 1 1 | 37 | | -0.021032 | | 7 6 | 1 1 | 30 | | -0.021032 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922103 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.310572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.006653 Printed all double excitations greater than 0.199889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8405 % Double Excitation Contribution : 91.1595 % ||T1||/||T2|| : 0.3114 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 | | 0.160225 | | 3 2 | 1 1 | 10 | | 0.160225 | | 6 7 | 1 1 | 37 | | 0.135344 | | 7 6 | 1 1 | 30 | | 0.135344 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.288908 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.877471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.059466 Printed all double excitations greater than 0.190955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3520 % Double Excitation Contribution : 3.6480 % ||T1||/||T2|| : 5.1393 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 | | 0.338177 | | 3 2 | 1 1 | 10 | | -0.338177 | | 6 7 | 1 1 | 37 | | 0.605260 | | 7 6 | 1 1 | 30 | | -0.605260 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054906 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.054906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038199 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.063002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540460 14.706677 2 1.064912 28.977739 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.064912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.540395 14.704894 2 1.064815 28.975098 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.252184913275727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1115 % Double Excitation Contribution : 99.8885 % ||T1||/||T2|| : 0.0334 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 | | 0.006987 | | 3 2 | 1 1 | 10 | | 0.006987 | | 6 7 | 1 1 | 37 | | -0.021117 | | 7 6 | 1 1 | 30 | | -0.021117 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.921679 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.311649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.006677 Printed all double excitations greater than 0.199889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6525 % Double Excitation Contribution : 90.3475 % ||T1||/||T2|| : 0.3269 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 | | 0.165635 | | 3 2 | 1 1 | 10 | | 0.165635 | | 6 7 | 1 1 | 37 | | 0.143547 | | 7 6 | 1 1 | 30 | | 0.143547 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.287901 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.873029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.062137 Printed all double excitations greater than 0.190103 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.540395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556241 15.136089 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555816 15.124531 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.555828 15.124843 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.761172436360340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1202 % Double Excitation Contribution : 99.8798 % ||T1||/||T2|| : 0.0347 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 | | 0.007376 | | 3 2 | 1 1 | 10 | | 0.007376 | | 6 7 | 1 1 | 37 | | -0.021987 | | 7 6 | 1 1 | 30 | | -0.021987 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.916684 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.324331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.006934 Printed all double excitations greater than 0.199880 ******************************************************************************* -------------------------- 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= 1.098238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5109025995 13.9023669293 2 0.9966338742 27.1197872688 3 1.0650625818 28.9818271203 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.806097592079993 @@ 4 2 -198.320366317348714 @@ 4 3 -198.251937609824779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3999 % Double Excitation Contribution (+/-): 0.1355 % / 99.4646 % ||T1||/||T2|| : 0.0634 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 | | -0.040423 | | 7 6 | 1 1 | 30 | | 0.040423 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.941623 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.237575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.012648 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7499 % Double Excitation Contribution (+/-): 0.1512 % / 93.0988 % ||T1||/||T2|| : 0.2690 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 | | 0.163192 | | 3 2 | 1 1 | 10 | | -0.163192 | | 6 7 | 1 1 | 37 | | 0.081615 | | 7 6 | 1 1 | 30 | | -0.081615 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.228400 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.908220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.051961 Printed all double excitations greater than 0.193132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9260 % Double Excitation Contribution (+/-): 0.2219 % / 0.8521 % ||T1||/||T2|| : 9.5974 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 | | 0.404672 | | 3 2 | 1 1 | 10 | | 0.404672 | | 6 7 | 1 1 | 37 | | 0.573832 | | 7 6 | 1 1 | 30 | | 0.573832 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023653 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020727 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= 1.065063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512199 13.937632 2 0.998472 27.169803 3 1.065050 28.981489 Converged root to diff. 0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.251950036004075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4026 % Double Excitation Contribution (+/-): 0.1355 % / 99.4620 % ||T1||/||T2|| : 0.0636 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 | | -0.040571 | | 7 6 | 1 1 | 30 | | 0.040571 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.941205 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.238936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.012690 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.0059 % Double Excitation Contribution (+/-): 0.1513 % / 92.8428 % ||T1||/||T2|| : 0.2745 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 | | 0.165766 | | 3 2 | 1 1 | 10 | | -0.165766 | | 6 7 | 1 1 | 37 | | 0.084201 | | 7 6 | 1 1 | 30 | | -0.084201 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.229109 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.906545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.052937 Printed all double excitations greater than 0.192867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9273 % Double Excitation Contribution (+/-): 0.2217 % / 0.8511 % ||T1||/||T2|| : 9.6031 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 | | 0.404655 | | 3 2 | 1 1 | 10 | | 0.404655 | | 6 7 | 1 1 | 37 | | 0.573850 | | 7 6 | 1 1 | 30 | | 0.573850 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023637 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020715 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= 0.998472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514726 14.006409 2 1.002050 27.267157 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.002050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514592 14.002772 2 1.001861 27.262031 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.001861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514599 14.002962 2 1.001870 27.262281 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.315129771134650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4075 % Double Excitation Contribution (+/-): 0.1354 % / 99.4571 % ||T1||/||T2|| : 0.0640 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 | | -0.040848 | | 7 6 | 1 1 | 30 | | 0.040848 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.940435 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.241417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.012768 Printed all double excitations greater than 0.199592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5139 % Double Excitation Contribution (+/-): 0.1513 % / 92.3348 % ||T1||/||T2|| : 0.2850 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 | | 0.170658 | | 3 2 | 1 1 | 10 | | -0.170658 | | 6 7 | 1 1 | 37 | | 0.089302 | | 7 6 | 1 1 | 30 | | -0.089302 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.230346 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.903281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.054823 Printed all double excitations greater than 0.192339 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530646 14.439618 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530176 14.426817 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.530176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.530190 14.427191 Converged root to diff. -0.000014 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.786810654066102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4404 % Double Excitation Contribution (+/-): 0.1351 % / 99.4245 % ||T1||/||T2|| : 0.0665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.042639 | | 7 6 | 1 1 | 30 | | 0.042639 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.935647 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.256429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.013273 Printed all double excitations greater than 0.199559 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.048896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6553656854 17.8334074637 2 0.9506329157 25.8680375125 3 0.9766839703 26.5769227687 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.661634506187170 @@ 5 2 -198.366367275869720 @@ 5 3 -198.340316221253374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0310 % Double Excitation Contribution : 4.9690 % ||T1||/||T2|| : 4.3732 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 | | 0.919580 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125227 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050861 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.049260 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.049260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.194968 Printed all double excitations greater than 0.044583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.9830 % Double Excitation Contribution : 56.0170 % ||T1||/||T2|| : 0.8861 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 | | 0.464189 | | 3 7 | 1 1 | 90 | | -0.464189 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.498931 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.498931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.132639 Printed all double excitations greater than 0.149689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5171 % Double Excitation Contribution : 42.4829 % ||T1||/||T2|| : 1.1636 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 | | 0.534138 | | 3 7 | 1 1 | 90 | | -0.534138 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.433001 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.433001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.151680 Printed all double excitations greater than 0.130358 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= 0.976684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655687 17.842145 2 0.953018 25.932945 3 0.978917 26.637688 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= 0.978917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655678 17.841897 2 0.952952 25.931150 3 0.978843 26.635680 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.338156918024083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0443 % Double Excitation Contribution : 4.9557 % ||T1||/||T2|| : 4.3794 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 | | 0.919423 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125103 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050801 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.048953 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5089 % Double Excitation Contribution : 47.4911 % ||T1||/||T2|| : 1.0515 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 | | 0.507548 | | 3 7 | 1 1 | 90 | | -0.507548 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.454588 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.454588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.144926 Printed all double excitations greater than 0.137828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5684 % Double Excitation Contribution : 50.4316 % ||T1||/||T2|| : 0.9914 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 | | 0.496038 | | 3 7 | 1 1 | 90 | | -0.496038 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.476231 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.476231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.140810 Printed all double excitations greater than 0.142030 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= 0.952952 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655788 17.844911 2 0.953690 25.951220 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= 0.953690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655785 17.844830 2 0.953672 25.950733 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.363328278931306 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0486 % Double Excitation Contribution : 4.9514 % ||T1||/||T2|| : 4.3813 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 | | 0.919374 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.125066 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050783 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.048849 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.048849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044504 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.5161 % Double Excitation Contribution : 44.4839 % ||T1||/||T2|| : 1.1171 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 | | 0.521999 | | 3 7 | 1 1 | 90 | | -0.521999 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.437931 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.437931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.149018 Printed all double excitations greater than 0.133393 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656962 17.876856 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.656958 17.876747 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.660041792102504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0979 % Double Excitation Contribution : 4.9021 % ||T1||/||T2|| : 4.4045 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 | | 0.195350 | | 3 7 | 1 1 | 90 | | 0.195350 | | 5 1 | 1 3 | 29 | | 0.918815 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.124586 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.050559 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.047740 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.047740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.195036 Printed all double excitations greater than 0.044281 ******************************************************************************* -------------------------- 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= 0.794901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4136613618 11.2562982495 2 0.6485386345 17.6476339590 3 0.6519981057 17.7417709585 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.903338829769638 @@ 5 2 -198.668461557075545 @@ 5 3 -198.665002085892667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3278 % Double Excitation Contribution (+/-): 0.1353 % / 0.5368 % ||T1||/||T2|| : 12.1561 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 | | 0.972528 | | 5 1 | 2 3 | 30 | | -0.199722 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004143 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009911 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012285 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008005 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004998 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004439 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008628 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008628 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003892 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014036 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005577 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005246 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005246 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015945 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007832 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005946 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007342 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007342 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011727 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006451 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003765 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003765 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010678 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008251 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007045 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004262 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009596 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005448 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004511 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004953 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006547 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008163 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003490 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004091 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003797 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006291 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003797 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006291 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004511 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004953 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004203 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006547 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008163 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003490 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004091 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003438 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006513 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004110 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003862 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003564 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004426 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003598 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003862 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003564 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004426 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003598 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003437 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007352 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003904 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005434 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003788 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003690 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004648 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004665 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003660 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009154 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011735 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003904 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005434 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003788 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003690 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004648 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004665 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003660 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009154 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011735 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003321 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003321 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009053 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003342 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004582 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004140 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010518 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005748 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003470 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008759 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004996 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006326 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006943 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004640 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003426 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003426 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003321 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003321 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009053 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003342 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004582 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004140 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010518 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005748 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003470 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008759 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004996 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006326 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006943 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004640 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003426 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9592 % Double Excitation Contribution (+/-): 0.1339 % / 98.9069 % ||T1||/||T2|| : 0.0984 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 | | 0.063025 | | 3 7 | 1 1 | 90 | | -0.063025 | | 6 2 | 1 1 | 43 | | -0.023797 | | 7 3 | 1 1 | 50 | | 0.023797 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.685106 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.685106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.019588 Printed all double excitations greater than 0.199038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4469 % Double Excitation Contribution (+/-): 0.1274 % / 98.4257 % ||T1||/||T2|| : 0.1212 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 | | -0.069424 | | 3 7 | 1 1 | 90 | | -0.069424 | | 5 1 | 1 2 | 15 | | -0.026974 | | 5 1 | 1 3 | 29 | | -0.050469 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.683315 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.683315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.024058 Printed all double excitations greater than 0.198548 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= 0.651998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413862 11.261745 2 0.651635 17.731900 3 0.655073 17.825439 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= 0.655073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413858 11.261662 2 0.651571 17.730155 3 0.655009 17.823711 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 -198.661990834762719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3298 % Double Excitation Contribution (+/-): 0.1351 % / 0.5352 % ||T1||/||T2|| : 12.1737 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 | | 0.972539 | | 5 1 | 2 3 | 30 | | -0.199700 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009894 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012263 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008002 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004996 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004435 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003887 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014026 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005570 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005241 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005241 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015895 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007819 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005945 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007324 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007324 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011713 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006440 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003758 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003758 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010665 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008248 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007042 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004261 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005442 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004500 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004948 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006529 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008142 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003483 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004083 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003798 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006288 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003798 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006288 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004500 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004948 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004198 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006529 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008142 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003483 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004083 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003433 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006504 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004100 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003863 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003557 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004422 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003602 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003863 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003557 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004422 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003602 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003434 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007347 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003894 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005426 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003790 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003691 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004652 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004663 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003658 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009138 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011719 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003894 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005426 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003790 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003691 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004652 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004663 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003658 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009138 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011719 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009028 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003336 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004575 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004137 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010488 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005733 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003468 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008645 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004961 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006311 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006935 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004635 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003418 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003418 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009028 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003336 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004575 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004137 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010488 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005733 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003468 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008645 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004961 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006311 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006935 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004635 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003418 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9842 % Double Excitation Contribution (+/-): 0.1338 % / 98.8820 % ||T1||/||T2|| : 0.0997 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 | | 0.063960 | | 3 7 | 1 1 | 90 | | -0.063960 | | 6 2 | 1 1 | 43 | | -0.023915 | | 7 3 | 1 1 | 50 | | 0.023915 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.684986 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.684986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.019842 Printed all double excitations greater than 0.199013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4756 % Double Excitation Contribution (+/-): 0.1272 % / 98.3972 % ||T1||/||T2|| : 0.1224 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 | | -0.070536 | | 3 7 | 1 1 | 90 | | -0.070536 | | 5 1 | 1 2 | 15 | | -0.027340 | | 5 1 | 1 3 | 29 | | -0.049982 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.683182 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.683182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.024295 Printed all double excitations greater than 0.198519 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= 0.651571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413862 11.261756 2 0.651644 17.732142 Converged root to diff. -0.000073 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.665355949538053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3298 % Double Excitation Contribution (+/-): 0.1351 % / 0.5352 % ||T1||/||T2|| : 12.1737 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 | | 0.972539 | | 5 1 | 2 3 | 30 | | -0.199700 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009894 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012263 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008002 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004996 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004435 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003887 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014026 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005570 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005241 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005241 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015895 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007819 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005945 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007324 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007324 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011713 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006440 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003758 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003758 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010665 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008248 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007042 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004261 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009582 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005442 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004500 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004948 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006529 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008142 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003483 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004083 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003798 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006288 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003798 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006288 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004500 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004948 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004198 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006529 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008142 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003483 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004083 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003433 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005705 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006504 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004100 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003863 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004937 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003557 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004422 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003602 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003863 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004937 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003557 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004422 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003602 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003434 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007347 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003894 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005426 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003790 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003691 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004652 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004663 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003658 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003489 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009138 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011719 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003894 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005426 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003790 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003691 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004652 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004663 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003658 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003489 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009138 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011719 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003320 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003320 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009028 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003336 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004575 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004137 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010488 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005733 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003468 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008645 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004961 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006311 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006935 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004635 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003418 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003418 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003320 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003320 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009028 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003336 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004575 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004137 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010488 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005733 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003468 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008645 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004961 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006311 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006935 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004635 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003418 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9842 % Double Excitation Contribution (+/-): 0.1338 % / 98.8820 % ||T1||/||T2|| : 0.0997 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 | | 0.063960 | | 3 7 | 1 1 | 90 | | -0.063960 | | 6 2 | 1 1 | 43 | | -0.023915 | | 7 3 | 1 1 | 50 | | 0.023915 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.684986 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.684986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.019842 Printed all double excitations greater than 0.199013 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414174 11.270257 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414174 11.270249 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.902826148204156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3327 % Double Excitation Contribution (+/-): 0.1347 % / 0.5326 % ||T1||/||T2|| : 12.2008 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 | | 0.972555 | | 5 1 | 2 3 | 30 | | -0.199661 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004139 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009865 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.012228 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.007996 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004990 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004429 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008605 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008605 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003880 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014008 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.005558 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005233 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005233 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015806 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.007798 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005941 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007298 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007298 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011685 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006425 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003749 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003749 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010644 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.008243 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007036 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.004259 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009559 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005434 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004482 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004940 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006502 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008111 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003473 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004074 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003797 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006285 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003797 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006285 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004482 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004940 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004192 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006502 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008111 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003473 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004074 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003424 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005702 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.006489 | | 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | -0.004087 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.003864 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004936 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003547 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004418 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003605 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.003864 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004936 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003547 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004418 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003605 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003432 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003274 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007344 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003880 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005415 | | 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.003791 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003690 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004656 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004660 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003655 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003487 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009112 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011697 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003880 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005415 | | 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.003791 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003690 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004656 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004660 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003655 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003487 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009112 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011697 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003318 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003318 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008979 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003323 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004566 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004132 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010433 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005709 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003467 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.008535 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004911 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006287 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.006924 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004629 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003403 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003403 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003318 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003318 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008979 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003323 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004566 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004132 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010433 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005709 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003467 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.008535 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004911 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006287 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.006924 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004629 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003403 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003268 ******************************************************************************* -------------------------- 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= 1.029349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4379116877 11.9161831828 2 0.8370804218 22.7781169734 3 0.8938561113 24.3230620739 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.879088503943223 @@ 6 2 -198.479919769755440 @@ 6 3 -198.423144080265928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4183 % Double Excitation Contribution : 13.5817 % ||T1||/||T2|| : 2.5225 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 | | 0.914730 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.302534 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079192 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.074085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.185923 Printed all double excitations greater than 0.073707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2641 % Double Excitation Contribution : 5.7359 % ||T1||/||T2|| : 4.0539 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 | | 0.961248 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113755 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052664 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048954 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061081 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055613 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194179 Printed all double excitations greater than 0.047900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2303 % Double Excitation Contribution : 90.7697 % ||T1||/||T2|| : 0.3189 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 | | 0.112065 | | 5 2 | 1 1 | 22 | | 0.268573 | | 5 2 | 2 1 | 23 | | -0.062006 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.900152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.060763 Printed all double excitations greater than 0.190546 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= 0.893856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438282 11.926259 2 0.836954 22.774674 3 0.897662 24.426631 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= 0.897662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438273 11.926010 2 0.836961 22.774878 3 0.897558 24.423799 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= 0.897558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438273 11.926017 2 0.836961 22.774873 3 0.897561 24.423877 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.419439217543925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5836 % Double Excitation Contribution : 13.4164 % ||T1||/||T2|| : 2.5404 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 | | 0.915636 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.300143 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.078870 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.186101 Printed all double excitations greater than 0.073257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3220 % Double Excitation Contribution : 5.6780 % ||T1||/||T2|| : 4.0758 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 | | 0.961551 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.113020 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052337 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048815 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060736 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055242 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194239 Printed all double excitations greater than 0.047657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2477 % Double Excitation Contribution : 90.7523 % ||T1||/||T2|| : 0.3192 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 | | 0.115200 | | 5 2 | 1 1 | 22 | | 0.267334 | | 5 2 | 2 1 | 23 | | -0.062912 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.899808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.060820 Printed all double excitations greater than 0.190528 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= 0.836961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438432 11.930346 2 0.836907 22.773404 Converged root to diff. 0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.480092982046955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6552 % Double Excitation Contribution : 13.3448 % ||T1||/||T2|| : 2.5482 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 | | 0.916030 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.299100 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.073126 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.078748 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186178 Printed all double excitations greater than 0.073061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3446 % Double Excitation Contribution : 5.6554 % ||T1||/||T2|| : 4.0844 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 | | 0.961669 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.112732 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.052198 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.048762 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060599 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.055096 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.060291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047562 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439413 11.957033 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439411 11.956977 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.877589373751789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0700 % Double Excitation Contribution : 12.9300 % ||T1||/||T2|| : 2.5950 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 | | 0.918302 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.293015 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.072896 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.077922 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.186623 Printed all double excitations greater than 0.071917 ******************************************************************************* -------------------------- 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= 0.974891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4071245042 11.0784213054 2 0.8128004599 22.1174256003 3 0.8239243671 22.4201225122 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.909875687385693 @@ 6 2 -198.504199731701334 @@ 6 3 -198.493075824531275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4451 % Double Excitation Contribution (+/-): 0.1974 % / 2.3576 % ||T1||/||T2|| : 6.1757 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 | | 0.968601 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.118684 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037267 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2888 % Double Excitation Contribution (+/-): 0.7518 % / 11.9595 % ||T1||/||T2|| : 2.6205 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 | | 0.905147 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.317652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.186857 Printed all double excitations greater than 0.071306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9131 % Double Excitation Contribution (+/-): 1.5975 % / 40.4894 % ||T1||/||T2|| : 1.1730 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 | | 0.699917 | | 5 2 | 1 1 | 22 | | 0.236415 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.594791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.152201 Printed all double excitations greater than 0.129749 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= 0.823924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407397 11.085830 2 0.813720 22.142434 3 0.827331 22.512816 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= 0.827331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407396 11.085816 2 0.813713 22.142269 3 0.827255 22.510764 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.489744794779597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4811 % Double Excitation Contribution (+/-): 0.1969 % / 2.3221 % ||T1||/||T2|| : 6.2209 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 | | 0.968823 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.117422 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037082 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5941 % Double Excitation Contribution (+/-): 0.6243 % / 6.7816 % ||T1||/||T2|| : 3.5359 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 | | 0.939591 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.229699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192452 Printed all double excitations greater than 0.054428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.6105 % Double Excitation Contribution (+/-): 1.9760 % / 55.4136 % ||T1||/||T2|| : 0.8617 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 | | 0.556363 | | 5 2 | 1 1 | 22 | | 0.278892 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.700147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.130553 Printed all double excitations greater than 0.151512 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= 0.813713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407401 11.085954 2 0.813760 22.143523 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.503240656885765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4833 % Double Excitation Contribution (+/-): 0.1970 % / 2.3197 % ||T1||/||T2|| : 6.2237 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 | | 0.968835 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.117319 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037078 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.035284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9008 % Double Excitation Contribution (+/-): 0.6170 % / 6.4822 % ||T1||/||T2|| : 3.6175 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 | | 0.941559 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.223534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192770 Printed all double excitations greater than 0.053289 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408092 11.104758 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408093 11.104767 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.908907494020951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5661 % Double Excitation Contribution (+/-): 0.1959 % / 2.2380 % ||T1||/||T2|| : 6.3314 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 | | 0.969345 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.114389 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.036637 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031202 ******************************************************************************* -------------------------- 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= 1.029349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4379116877 11.9161831828 2 0.8370804218 22.7781169734 3 0.8938561113 24.3230620739 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.879088503943223 @@ 7 2 -198.479919769755412 @@ 7 3 -198.423144080265928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4183 % Double Excitation Contribution : 13.5817 % ||T1||/||T2|| : 2.5225 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 | | 0.914730 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.302534 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079192 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.074085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.185923 Printed all double excitations greater than 0.073707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2641 % Double Excitation Contribution : 5.7359 % ||T1||/||T2|| : 4.0539 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 | | 0.961248 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113755 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052664 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048954 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061081 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060714 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194179 Printed all double excitations greater than 0.047900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2303 % Double Excitation Contribution : 90.7697 % ||T1||/||T2|| : 0.3189 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 | | 0.112065 | | 5 3 | 1 1 | 25 | | 0.268573 | | 5 3 | 2 1 | 26 | | -0.062006 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.900152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.060763 Printed all double excitations greater than 0.190546 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= 0.893856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438282 11.926259 2 0.836954 22.774674 3 0.897662 24.426631 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= 0.897662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438273 11.926010 2 0.836961 22.774878 3 0.897558 24.423799 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= 0.897558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438273 11.926017 2 0.836961 22.774873 3 0.897561 24.423877 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.419439217543925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5836 % Double Excitation Contribution : 13.4164 % ||T1||/||T2|| : 2.5404 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 | | 0.915636 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.300143 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.078870 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.186101 Printed all double excitations greater than 0.073257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3220 % Double Excitation Contribution : 5.6780 % ||T1||/||T2|| : 4.0758 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 | | 0.961551 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.113020 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052337 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048815 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060736 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060413 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194239 Printed all double excitations greater than 0.047657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2477 % Double Excitation Contribution : 90.7523 % ||T1||/||T2|| : 0.3192 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 | | 0.115200 | | 5 3 | 1 1 | 25 | | 0.267334 | | 5 3 | 2 1 | 26 | | -0.062912 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.899808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.060820 Printed all double excitations greater than 0.190528 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= 0.836961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.438432 11.930346 2 0.836907 22.773404 Converged root to diff. 0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.480092982046955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6552 % Double Excitation Contribution : 13.3448 % ||T1||/||T2|| : 2.5482 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 | | 0.916030 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.299100 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.073126 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.078748 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.186178 Printed all double excitations greater than 0.073061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3446 % Double Excitation Contribution : 5.6554 % ||T1||/||T2|| : 4.0844 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 | | 0.961669 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.112732 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.052198 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.048762 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060599 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.060291 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.055096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.194262 Printed all double excitations greater than 0.047562 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.438432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439413 11.957033 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.439413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.439411 11.956977 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.877589373751789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0700 % Double Excitation Contribution : 12.9300 % ||T1||/||T2|| : 2.5950 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 | | 0.918302 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.293015 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.072896 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.077922 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.186623 Printed all double excitations greater than 0.071917 ******************************************************************************* -------------------------- 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= 0.974891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4071245042 11.0784213054 2 0.8128004599 22.1174256003 3 0.8239243671 22.4201225122 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.909875687385693 @@ 7 2 -198.504199731701306 @@ 7 3 -198.493075824531246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4451 % Double Excitation Contribution (+/-): 0.1974 % / 2.3576 % ||T1||/||T2|| : 6.1757 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 | | 0.968601 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.118684 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037267 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.031968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2888 % Double Excitation Contribution (+/-): 0.7518 % / 11.9595 % ||T1||/||T2|| : 2.6205 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 | | 0.905147 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.317652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.186857 Printed all double excitations greater than 0.071306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9131 % Double Excitation Contribution (+/-): 1.5975 % / 40.4894 % ||T1||/||T2|| : 1.1730 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 | | 0.699917 | | 5 3 | 1 1 | 25 | | 0.236415 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.594791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.152201 Printed all double excitations greater than 0.129749 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= 0.823924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407397 11.085830 2 0.813720 22.142434 3 0.827331 22.512816 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= 0.827331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407396 11.085816 2 0.813713 22.142269 3 0.827255 22.510764 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.489744794779568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4811 % Double Excitation Contribution (+/-): 0.1969 % / 2.3221 % ||T1||/||T2|| : 6.2209 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 | | 0.968823 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.117422 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037082 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5941 % Double Excitation Contribution (+/-): 0.6243 % / 6.7816 % ||T1||/||T2|| : 3.5359 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 | | 0.939591 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.229699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.192452 Printed all double excitations greater than 0.054428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.6105 % Double Excitation Contribution (+/-): 1.9760 % / 55.4136 % ||T1||/||T2|| : 0.8617 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 | | 0.556363 | | 5 3 | 1 1 | 25 | | 0.278892 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.700147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.130553 Printed all double excitations greater than 0.151512 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= 0.813713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407401 11.085954 2 0.813760 22.143523 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.503240656885737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4833 % Double Excitation Contribution (+/-): 0.1970 % / 2.3197 % ||T1||/||T2|| : 6.2237 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 | | 0.968835 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.117319 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037078 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.035284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.197467 Printed all double excitations greater than 0.031728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9008 % Double Excitation Contribution (+/-): 0.6170 % / 6.4822 % ||T1||/||T2|| : 3.6175 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 | | 0.941559 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.223534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192770 Printed all double excitations greater than 0.053289 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408092 11.104758 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.408092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.408093 11.104767 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.908907494020951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5661 % Double Excitation Contribution (+/-): 0.1959 % / 2.2380 % ||T1||/||T2|| : 6.3314 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 | | 0.969345 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.114389 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.036637 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031202 ******************************************************************************* -------------------------- 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= 0.965817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6404877725 17.4285588580 2 0.9533318939 25.9414804433 3 0.9651376875 26.2627324296 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.676512419143307 @@ 8 2 -198.363668297740446 @@ 8 3 -198.351862504113285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2147 % Double Excitation Contribution : 99.7853 % ||T1||/||T2|| : 0.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.029331 | | 3 6 | 1 1 | 30 | | 0.029331 | | 6 3 | 1 1 | 17 | | 0.012338 | | 7 2 | 1 1 | 10 | | -0.012338 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688157 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.009267 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.0432 % Double Excitation Contribution : 45.9568 % ||T1||/||T2|| : 1.0844 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 | | 0.514974 | | 3 6 | 1 1 | 30 | | 0.514974 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.446166 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.446166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.147028 Printed all double excitations greater than 0.135583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0964 % Double Excitation Contribution : 4.9036 % ||T1||/||T2|| : 4.4038 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 | | 0.684411 | | 3 6 | 1 1 | 30 | | -0.684411 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.080658 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044288 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= 0.965138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640504 17.429000 2 0.953349 25.941951 3 0.965137 26.262704 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.351863553848744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2147 % Double Excitation Contribution : 99.7853 % ||T1||/||T2|| : 0.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.029333 | | 3 6 | 1 1 | 30 | | 0.029333 | | 6 3 | 1 1 | 17 | | 0.012337 | | 7 2 | 1 1 | 10 | | -0.012337 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688157 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.009267 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.0432 % Double Excitation Contribution : 45.9568 % ||T1||/||T2|| : 1.0844 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 | | 0.514974 | | 3 6 | 1 1 | 30 | | 0.514974 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.446166 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.446166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.147028 Printed all double excitations greater than 0.135583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0964 % Double Excitation Contribution : 4.9036 % ||T1||/||T2|| : 4.4038 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 | | 0.684411 | | 3 6 | 1 1 | 30 | | -0.684411 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.080658 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195035 Printed all double excitations greater than 0.044288 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= 0.953349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640785 17.436646 2 0.953680 25.950946 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= 0.953680 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.640777 17.436432 2 0.953672 25.950727 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.363328479071356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2150 % Double Excitation Contribution : 99.7850 % ||T1||/||T2|| : 0.0464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.029351 | | 3 6 | 1 1 | 30 | | 0.029351 | | 6 3 | 1 1 | 17 | | 0.012347 | | 7 2 | 1 1 | 10 | | -0.012347 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688154 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.009273 Printed all double excitations greater than 0.199785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.4677 % Double Excitation Contribution : 44.5323 % ||T1||/||T2|| : 1.1160 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 | | 0.521769 | | 3 6 | 1 1 | 30 | | 0.521769 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.438211 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.438211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.148953 Printed all double excitations greater than 0.133465 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.640777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647806 17.627694 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647656 17.623625 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.647656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.647660 17.623712 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.669340679708512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2276 % Double Excitation Contribution : 99.7724 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.030334 | | 3 6 | 1 1 | 30 | | 0.030334 | | 6 3 | 1 1 | 17 | | 0.012512 | | 7 2 | 1 1 | 10 | | -0.012512 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688031 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.688031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.009541 Printed all double excitations greater than 0.199772 ******************************************************************************* -------------------------- 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= 0.963770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6446650795 17.5422291637 2 0.8751368496 23.8136850507 3 0.9407644489 25.5995028704 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.672335112143912 @@ 8 2 -198.441863342000090 @@ 8 3 -198.376235742687015 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9279 % Double Excitation Contribution (+/-): 0.1343 % / 98.9378 % ||T1||/||T2|| : 0.0968 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 | | -0.061837 | | 3 6 | 1 1 | 30 | | -0.061837 | | 6 3 | 1 1 | 17 | | 0.023639 | | 7 2 | 1 1 | 10 | | 0.023639 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685257 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.019265 Printed all double excitations greater than 0.199070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5718 % Double Excitation Contribution (+/-): 0.1952 % / 91.2330 % ||T1||/||T2|| : 0.3062 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 | | 0.198613 | | 3 6 | 1 1 | 30 | | -0.198613 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.654223 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.654223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.058555 Printed all double excitations greater than 0.191236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4058 % Double Excitation Contribution (+/-): 0.4380 % / 1.1562 % ||T1||/||T2|| : 7.8566 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 | | 0.691864 | | 3 6 | 1 1 | 30 | | 0.691864 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040059 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.040059 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032294 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025252 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= 0.940764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645207 17.556977 2 0.876591 23.853255 3 0.940751 25.599138 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.376249164138898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9321 % Double Excitation Contribution (+/-): 0.1343 % / 98.9337 % ||T1||/||T2|| : 0.0970 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 | | -0.062000 | | 3 6 | 1 1 | 30 | | -0.062000 | | 6 3 | 1 1 | 17 | | 0.023652 | | 7 2 | 1 1 | 10 | | 0.023652 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685239 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.019309 Printed all double excitations greater than 0.199066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8748 % Double Excitation Contribution (+/-): 0.1962 % / 90.9290 % ||T1||/||T2|| : 0.3121 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 | | 0.202249 | | 3 6 | 1 1 | 30 | | -0.202249 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.653025 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.653025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.059581 Printed all double excitations greater than 0.190919 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4076 % Double Excitation Contribution (+/-): 0.4374 % / 1.1551 % ||T1||/||T2|| : 7.8611 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 | | 0.691876 | | 3 6 | 1 1 | 30 | | 0.691876 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.040031 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.040031 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032266 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198401 Printed all double excitations greater than 0.025238 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= 0.876591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646695 17.597474 2 0.880534 23.960547 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= 0.880534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646606 17.595047 2 0.880297 23.954101 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= 0.880297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.646611 17.595193 2 0.880310 23.954453 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.436690202026369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9437 % Double Excitation Contribution (+/-): 0.1341 % / 98.9223 % ||T1||/||T2|| : 0.0976 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 | | -0.062431 | | 3 6 | 1 1 | 30 | | -0.062431 | | 6 3 | 1 1 | 17 | | 0.023738 | | 7 2 | 1 1 | 10 | | 0.023738 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.685178 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.685178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.019428 Printed all double excitations greater than 0.199054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7140 % Double Excitation Contribution (+/-): 0.1992 % / 90.0868 % ||T1||/||T2|| : 0.3280 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 | | 0.212000 | | 3 6 | 1 1 | 30 | | -0.212000 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.649710 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.649710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.062335 Printed all double excitations greater than 0.190038 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651749 17.734994 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651642 17.732083 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651644 17.732144 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.665355874412995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9851 % Double Excitation Contribution (+/-): 0.1338 % / 98.8811 % ||T1||/||T2|| : 0.0997 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 | | -0.063991 | | 3 6 | 1 1 | 30 | | -0.063991 | | 6 3 | 1 1 | 17 | | 0.023929 | | 7 2 | 1 1 | 10 | | 0.023929 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.684981 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.684981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.019851 Printed all double excitations greater than 0.199012 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7550796251 Total MP2 energy: -199.2969321603 Total CC2 energy: -199.3023333656 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0543495 | 28.69031 | 231402.976 | 94.04 | | ^1Ag | 2 | 1.1031589 | 30.01848 | 242115.401 | 96.89 | | ^1Ag | 3 | 1.1224624 | 30.54376 | 246352.022 | 96.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9647112 | 26.25113 | 211729.630 | 98.94 | | ^3Ag | 2 | 1.0187072 | 27.72043 | 223580.376 | 99.22 | | ^3Ag | 3 | 1.0673675 | 29.04455 | 234260.080 | 99.15 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2680569 | 7.29420 | 58831.685 | 96.63 | | ^1B3u | 2 | 0.9174174 | 24.96420 | 201349.836 | 95.27 | | ^1B3u | 3 | 1.0302713 | 28.03511 | 226118.416 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2142149 | 5.82908 | 47014.731 | 98.99 | | ^3B3u | 2 | 0.8949843 | 24.35376 | 196426.355 | 98.51 | | ^3B3u | 3 | 1.0040912 | 27.32271 | 220372.545 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2680569 | 7.29420 | 58831.685 | 96.63 | | ^1B2u | 2 | 0.9174174 | 24.96420 | 201349.836 | 95.27 | | ^1B2u | 3 | 1.0302713 | 28.03511 | 226118.416 | 94.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2142149 | 5.82908 | 47014.731 | 98.99 | | ^3B2u | 2 | 0.8949843 | 24.35376 | 196426.355 | 98.51 | | ^3B2u | 3 | 1.0040912 | 27.32271 | 220372.545 | 97.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0990874 | 29.90769 | 241221.799 | 96.99 | | ^1B1g | 2 | 1.1031589 | 30.01848 | 242115.390 | 96.57 | | ^1B1g | 3 | 1.1544491 | 31.41416 | 253372.281 | 93.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0673669 | 29.04453 | 234259.964 | 99.15 | | ^3B1g | 2 | 1.0999749 | 29.93184 | 241416.583 | 98.85 | | ^3B1g | 3 | 1.1480793 | 31.24083 | 251974.270 | 97.07 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6670723 | 18.15196 | 146405.443 | 96.97 | | ^1B1u | 2 | 0.9592388 | 26.10222 | 210528.583 | 96.04 | | ^1B1u | 3 | 1.0354204 | 28.17522 | 227248.514 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4237351 | 11.53042 | 92999.094 | 99.49 | | ^3B1u | 2 | 0.8988087 | 24.45783 | 197265.714 | 98.88 | | ^3B1u | 3 | 0.9352622 | 25.44978 | 205266.330 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4612594 | 12.55151 | 101234.731 | 95.31 | | ^1B2g | 2 | 0.8293756 | 22.56846 | 182026.906 | 95.68 | | ^1B2g | 3 | 1.0425154 | 28.36829 | 228805.680 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4182190 | 11.38032 | 91788.455 | 98.78 | | ^3B2g | 2 | 0.8094612 | 22.02656 | 177656.193 | 98.49 | | ^3B2g | 3 | 1.0321792 | 28.08702 | 226537.137 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4612594 | 12.55151 | 101234.731 | 95.31 | | ^1B3g | 2 | 0.8293756 | 22.56846 | 182026.906 | 95.68 | | ^1B3g | 3 | 1.0425154 | 28.36829 | 228805.680 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4182190 | 11.38032 | 91788.455 | 98.78 | | ^3B3g | 2 | 0.8094612 | 22.02656 | 177656.193 | 98.49 | | ^3B3g | 3 | 1.0321792 | 28.08702 | 226537.137 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9585421 | 26.08326 | 210375.664 | 96.21 | | ^1Au | 2 | 0.9592381 | 26.10220 | 210528.422 | 96.04 | | ^1Au | 3 | 1.2966568 | 35.28383 | 284583.276 | 94.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9352629 | 25.44980 | 205266.488 | 98.64 | | ^3Au | 2 | 0.9591516 | 26.09984 | 210509.451 | 98.48 | | ^3Au | 3 | 1.2829528 | 34.91092 | 281575.579 | 97.58 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2479838192 2 ^1Ag -198.1991744164 3 ^1Ag -198.1798709543 1 ^3Ag -198.3376221775 2 ^3Ag -198.2836262090 3 ^3Ag -198.2349658943 1 ^1B3u -199.0342764827 2 ^1B3u -198.3849160004 3 ^1B3u -198.2720620450 1 ^3B3u -199.0881184883 2 ^3B3u -198.4073490303 3 ^3B3u -198.2982421588 1 ^1B2u -199.0342764827 2 ^1B2u -198.3849160004 3 ^1B2u -198.2720620450 1 ^3B2u -199.0881184883 2 ^3B2u -198.4073490303 3 ^3B2u -198.2982421588 1 ^1B1g -198.2032459705 2 ^1B1g -198.1991744692 3 ^1B1g -198.1478842977 1 ^3B1g -198.2349664256 2 ^3B1g -198.2023584669 3 ^3B1g -198.1542541057 1 ^1B1u -198.6352610765 2 ^1B1u -198.3430945543 3 ^1B1u -198.2669129397 1 ^3B1u -198.8785983128 2 ^3B1u -198.4035246298 3 ^3B1u -198.3670711419 1 ^1B2g -198.8410739883 2 ^1B2g -198.4729577494 3 ^1B2g -198.2598179722 1 ^3B2g -198.8841143890 2 ^3B2g -198.4928721837 3 ^3B2g -198.2701542134 1 ^1B3g -198.8410739883 2 ^1B3g -198.4729577494 3 ^1B3g -198.2598179722 1 ^3B3g -198.8841143890 2 ^3B3g -198.4928721837 3 ^3B3g -198.2701542134 1 ^1Au -198.3437913023 2 ^1Au -198.3430952875 3 ^1Au -198.0056765393 1 ^3Au -198.3670704192 2 ^3Au -198.3431817254 3 ^3Au -198.0193806153 Total SCF energy: -198.7550796251 Total RSTAR energy: -199.3023333656 Total CCSD energy: -199.3012914626 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7128371 | 19.39728 | 156449.650 | 0.46 | | ^1Ag | 2 | 0.7221367 | 19.65034 | 158490.680 | 1.92 | | ^1Ag | 3 | 1.0181083 | 27.70414 | 223448.951 | 85.26 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9543549 | 25.96932 | 209456.695 | 98.50 | | ^3Ag | 2 | 1.0132080 | 27.57079 | 222373.445 | 99.11 | | ^3Ag | 3 | 1.0649409 | 28.97852 | 233727.517 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2656657 | 7.22913 | 58306.888 | 95.53 | | ^1B3u | 2 | 0.9242435 | 25.14995 | 202848.008 | 94.95 | | ^1B3u | 3 | 1.0415468 | 28.34193 | 228593.101 | 92.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2110924 | 5.74412 | 46329.425 | 98.84 | | ^3B3u | 2 | 0.8982604 | 24.44291 | 197145.367 | 98.56 | | ^3B3u | 3 | 1.0155587 | 27.63476 | 222889.366 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2656657 | 7.22913 | 58306.888 | 95.53 | | ^1B2u | 2 | 0.9242435 | 25.14995 | 202848.008 | 94.95 | | ^1B2u | 3 | 1.0415468 | 28.34193 | 228593.101 | 92.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2110924 | 5.74412 | 46329.425 | 98.84 | | ^3B2u | 2 | 0.8982604 | 24.44291 | 197145.367 | 98.56 | | ^3B2u | 3 | 1.0155587 | 27.63476 | 222889.366 | 97.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7128373 | 19.39729 | 156449.701 | 0.24 | | ^1B1g | 2 | 1.0992772 | 29.91286 | 241263.464 | 96.98 | | ^1B1g | 3 | 1.1034264 | 30.02576 | 242174.102 | 96.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6934629 | 18.87009 | 152197.517 | 0.91 | | ^3B1g | 2 | 1.0649396 | 28.97848 | 233727.219 | 99.13 | | ^3B1g | 3 | 1.0982381 | 29.88458 | 241035.403 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6641251 | 18.07176 | 145758.601 | 95.86 | | ^1B1u | 2 | 0.9649224 | 26.25687 | 211775.991 | 95.85 | | ^1B1u | 3 | 1.0488960 | 28.54191 | 230206.052 | 93.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4123534 | 11.22071 | 90501.109 | 99.40 | | ^3B1u | 2 | 0.7922997 | 21.55957 | 173889.677 | 3.48 | | ^3B1u | 3 | 0.7949015 | 21.63037 | 174460.705 | 5.92 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4478851 | 12.18757 | 98299.420 | 91.35 | | ^1B2g | 2 | 0.8373179 | 22.78458 | 183770.041 | 95.61 | | ^1B2g | 3 | 1.0293490 | 28.01001 | 225915.993 | 57.38 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4121360 | 11.21479 | 90453.401 | 98.32 | | ^3B2g | 2 | 0.8155947 | 22.19346 | 179002.341 | 98.61 | | ^3B2g | 3 | 0.9748912 | 26.52814 | 213963.892 | 39.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4478851 | 12.18757 | 98299.420 | 91.35 | | ^1B3g | 2 | 0.8373179 | 22.78458 | 183770.041 | 95.61 | | ^1B3g | 3 | 1.0293490 | 28.01001 | 225915.993 | 57.38 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4121360 | 11.21479 | 90453.401 | 98.32 | | ^3B3g | 2 | 0.8155947 | 22.19346 | 179002.341 | 98.61 | | ^3B3g | 3 | 0.9748912 | 26.52814 | 213963.892 | 39.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7887574 | 21.46318 | 173112.227 | 0.72 | | ^1Au | 2 | 0.9649219 | 26.25686 | 211775.866 | 95.85 | | ^1Au | 3 | 0.9658169 | 26.28121 | 211972.303 | 95.84 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7922996 | 21.55957 | 173889.667 | 3.48 | | ^3Au | 2 | 0.9411402 | 25.60973 | 206556.399 | 98.65 | | ^3Au | 3 | 0.9637703 | 26.22552 | 211523.132 | 98.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5884543999 2 ^1Ag -198.5791547838 3 ^1Ag -198.2831831218 1 ^3Ag -198.3469365319 2 ^3Ag -198.2880834875 3 ^3Ag -198.2363505265 1 ^1B3u -199.0356257313 2 ^1B3u -198.3770479221 3 ^1B3u -198.2597446490 1 ^3B3u -199.0901990670 2 ^3B3u -198.4030310699 3 ^3B3u -198.2857327767 1 ^1B2u -199.0356257313 2 ^1B2u -198.3770479221 3 ^1B2u -198.2597446490 1 ^3B2u -199.0901990670 2 ^3B2u -198.4030310699 3 ^3B2u -198.2857327767 1 ^1B1g -198.5884541681 2 ^1B1g -198.2020142266 3 ^1B1g -198.1978650539 1 ^3B1g -198.6078285419 2 ^3B1g -198.2363518863 3 ^3B1g -198.2030533499 1 ^1B1u -198.6371664052 2 ^1B1u -198.3363690381 3 ^1B1u -198.2523955044 1 ^3B1u -198.8889380660 2 ^3B1u -198.5089917894 3 ^3B1u -198.5063899940 1 ^1B2g -198.8534063465 2 ^1B2g -198.4639735372 3 ^1B2g -198.2719424517 1 ^3B2g -198.8891554384 2 ^3B2g -198.4856967800 3 ^3B2g -198.3264002282 1 ^1B3g -198.8534063465 2 ^1B3g -198.4639735372 3 ^1B3g -198.2719424517 1 ^3B3g -198.8891554384 2 ^3B3g -198.4856967800 3 ^3B3g -198.3264002282 1 ^1Au -198.5125341124 2 ^1Au -198.3363696088 3 ^1Au -198.3354745788 1 ^3Au -198.5089918363 2 ^3Au -198.3601512504 3 ^3Au -198.3375211487 Total SCF energy: -198.7550796251 Total RSTAR energy: -199.3012914626 Total CC3 energy: -199.3170001916 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5558279 | 15.12485 | 121990.128 | 0.23 | | ^1Ag | 2 | 0.5725638 | 15.58025 | 125663.234 | 0.96 | | ^1Ag | 3 | 0.9701251 | 26.39845 | 212917.839 | 67.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9515393 | 25.89270 | 208838.735 | 98.06 | | ^3Ag | 2 | 1.0129183 | 27.56291 | 222309.861 | 98.90 | | ^3Ag | 3 | 1.0650518 | 28.98153 | 233751.842 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2641692 | 7.18841 | 57978.440 | 94.49 | | ^1B3u | 2 | 0.9214178 | 25.07305 | 202227.825 | 93.04 | | ^1B3u | 3 | 1.0360720 | 28.19295 | 227391.522 | 89.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2108448 | 5.73738 | 46275.086 | 98.61 | | ^3B3u | 2 | 0.8959817 | 24.38090 | 196645.251 | 98.01 | | ^3B3u | 3 | 1.0070685 | 27.40373 | 221025.996 | 77.74 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2641692 | 7.18841 | 57978.440 | 94.49 | | ^1B2u | 2 | 0.9214178 | 25.07305 | 202227.825 | 93.04 | | ^1B2u | 3 | 1.0360720 | 28.19295 | 227391.522 | 89.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2108448 | 5.73738 | 46275.086 | 98.61 | | ^3B2u | 2 | 0.8959817 | 24.38090 | 196645.251 | 98.01 | | ^3B2u | 3 | 1.0070685 | 27.40373 | 221025.996 | 77.74 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5558278 | 15.12484 | 121990.091 | 0.12 | | ^1B1g | 2 | 1.0648153 | 28.97510 | 233699.939 | 9.65 | | ^1B1g | 3 | 1.0995253 | 29.91960 | 241317.898 | 96.35 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5301895 | 14.42719 | 116363.152 | 0.44 | | ^3B1g | 2 | 1.0018704 | 27.26228 | 219885.139 | 7.51 | | ^3B1g | 3 | 1.0650502 | 28.98149 | 233751.488 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6569584 | 17.87675 | 144185.701 | 95.10 | | ^1B1u | 2 | 0.9536719 | 25.95073 | 209306.790 | 55.52 | | ^1B1u | 3 | 0.9788433 | 26.63568 | 214831.265 | 49.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4141740 | 11.27025 | 90900.695 | 99.33 | | ^3B1u | 2 | 0.6516442 | 17.73214 | 143019.378 | 0.98 | | ^3B1u | 3 | 0.6550094 | 17.82371 | 143757.936 | 1.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4394108 | 11.95698 | 96439.526 | 87.07 | | ^1B2g | 2 | 0.8369072 | 22.77340 | 183679.900 | 94.34 | | ^1B2g | 3 | 0.8975610 | 24.42388 | 196991.862 | 9.25 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4080927 | 11.10477 | 89565.994 | 97.57 | | ^3B2g | 2 | 0.8137595 | 22.14352 | 178599.572 | 92.90 | | ^3B2g | 3 | 0.8272554 | 22.51076 | 181561.572 | 42.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4394108 | 11.95698 | 96439.526 | 87.07 | | ^1B3g | 2 | 0.8369072 | 22.77340 | 183679.900 | 94.34 | | ^1B3g | 3 | 0.8975610 | 24.42388 | 196991.862 | 9.25 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4080927 | 11.10477 | 89565.994 | 97.57 | | ^3B3g | 2 | 0.8137595 | 22.14352 | 178599.572 | 92.90 | | ^3B3g | 3 | 0.8272554 | 22.51076 | 181561.572 | 42.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6476595 | 17.62371 | 142144.831 | 0.23 | | ^1Au | 2 | 0.9536717 | 25.95073 | 209306.746 | 55.47 | | ^1Au | 3 | 0.9651366 | 26.26270 | 211823.006 | 95.10 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6516443 | 17.73214 | 143019.395 | 0.99 | | ^3Au | 2 | 0.8803100 | 23.95445 | 193205.709 | 9.71 | | ^3Au | 3 | 0.9407510 | 25.59914 | 206470.983 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7611722641 2 ^1Ag -198.7444363627 3 ^1Ag -198.3468751267 1 ^3Ag -198.3654608937 2 ^3Ag -198.3040819272 3 ^3Ag -198.2519484222 1 ^1B3u -199.0528309810 2 ^1B3u -198.3955824151 3 ^1B3u -198.2809281753 1 ^3B3u -199.1061553845 2 ^3B3u -198.4210184920 3 ^3B3u -198.3099316431 1 ^1B2u -199.0528309810 2 ^1B2u -198.3955824151 3 ^1B2u -198.2809281753 1 ^3B2u -199.1061553845 2 ^3B2u -198.4210184920 3 ^3B2u -198.3099316431 1 ^1B1g -198.7611724364 2 ^1B1g -198.2521849133 3 ^1B1g -198.2174749375 1 ^3B1g -198.7868106541 2 ^3B1g -198.3151297711 3 ^3B1g -198.2519500360 1 ^1B1u -198.6600417921 2 ^1B1u -198.3633282789 3 ^1B1u -198.3381569180 1 ^3B1u -198.9028261482 2 ^3B1u -198.6653559495 3 ^3B1u -198.6619908348 1 ^1B2g -198.8775893738 2 ^1B2g -198.4800929820 3 ^1B2g -198.4194392175 1 ^3B2g -198.9089074940 2 ^3B2g -198.5032406569 3 ^3B2g -198.4897447948 1 ^1B3g -198.8775893738 2 ^1B3g -198.4800929820 3 ^1B3g -198.4194392175 1 ^3B3g -198.9089074940 2 ^3B3g -198.5032406569 3 ^3B3g -198.4897447948 1 ^1Au -198.6693406797 2 ^1Au -198.3633284791 3 ^1Au -198.3518635538 1 ^3Au -198.6653558744 2 ^3Au -198.4366902020 3 ^3Au -198.3762491641 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24999.609 4910.900 Date and time (Linux) : Wed Oct 9 11:31:20 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 56 minutes 40 seconds Total wall time used in DALTON: 1 hour 21 minutes 51 seconds Date and time (Linux) : Wed Oct 9 11:31:20 2019 Host name : nazare077.cluster