************************************************************************ *************** 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 10:08:58 2019 Host name : nazare089.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 2.300 ******************************************************************* *********** 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 1.15000000 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 1.1500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 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: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.071650 0.000000 1.000000 0.000000 IC 14.071650 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35914.69 MHz ( 1.197985 cm-1) @ Nuclear repulsion energy : 35.217391304348 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 0.39 seconds Total CPU time used in HERMIT: 0.41 seconds Total wall time used in HERMIT: 0.12 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 -26.389348 -1.901557 -0.775682 Huckel EHT eigenvalues for symmetry : 2 -0.830088 Huckel EHT eigenvalues for symmetry : 3 -0.830088 Huckel EHT eigenvalues for symmetry : 5 -26.390474 -1.405894 -0.507444 Huckel EHT eigenvalues for symmetry : 6 -0.629912 Huckel EHT eigenvalues for symmetry : 7 -0.629912 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:08:58 2019 Host name : nazare089.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 -198.528538574 2.59D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998912 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.730833545 5.78D-01 -2.02D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.995926 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.741812368 1.29D-01 -1.10D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999377 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.742796787 4.06D-02 -9.84D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998076 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.742872988 6.67D-03 -7.62D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998430 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.742875223 7.60D-04 -2.24D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998380 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.742875260 8.61D-05 -3.72D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998383 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.742875261 7.17D-06 -5.58D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.998383 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.742875261 5.54D-07 -3.87D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.742875260887 5.54D-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 -26.40851118 -1.89786718 -0.82915046 0.68474521 0.90313340 2.00860577 2.72308491 3.23969250 4.02905945 6.55895724 6.90312112 8.70221506 8.95849380 10.26244635 13.49030992 22.16044603 2 B3u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341 7.26456770 8.80156033 8.90973034 3 B2u -0.86481300 0.81406093 1.91624925 3.75802960 6.67542341 7.26456770 8.80156033 8.90973034 4 B1g 2.00860577 6.90312112 8.70221506 5 B1u -26.40809895 -1.43447165 0.28641734 0.79769947 1.28248591 2.40162147 3.17072975 3.49812489 6.05045769 7.71068623 8.84247417 8.92306680 9.72932072 12.89617881 14.52914983 22.34861174 6 B2g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496 8.39949994 9.05951992 9.80481433 7 B3g -0.61576865 0.94834604 3.03525581 4.13770287 7.38157496 8.39949994 9.05951992 9.80481433 8 Au 2.40162147 7.71068623 8.92306680 E(LUMO) : 0.28641734 au (symmetry 5) - E(HOMO) : -0.61576865 au (symmetry 6) ------------------------------------------ gap : 0.90218598 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.171 0.035 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.742875260887 @ Nuclear repulsion: 35.217391304348 @ Electronic energy: -233.960266565235 @ Final gradient norm: 0.000000553639 Date and time (Linux) : Wed Oct 9 10:08:58 2019 Host name : nazare089.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 -0.0022 0.0012 -0.0355 -0.0187 -0.0000 0.0311 2 F :s -0.0112 0.6479 0.2041 0.2031 -0.0639 0.0000 0.0569 3 F :s 0.0038 -0.0005 -0.0096 0.5237 -0.0922 0.0000 -0.2676 4 F :s 0.0011 -0.0643 0.1374 -2.0431 0.0993 0.0000 0.6160 5 F :pz -0.0027 -0.1514 0.6396 0.0998 0.0474 -0.0000 -0.0728 6 F :pz 0.0014 -0.0060 0.0194 0.0928 0.9822 0.0000 0.8236 7 F :pz 0.0008 0.0342 -0.0389 -0.1479 -1.0653 0.0000 -0.4932 8 F :dxx 0.0009 -0.0013 0.0017 0.0515 -0.0023 0.0050 -0.0338 9 F :dyy 0.0009 -0.0013 0.0017 0.0515 -0.0023 -0.0050 -0.0338 10 F :dzz 0.0008 0.0036 -0.0061 0.0526 -0.0122 -0.0000 -0.0072 11 F :dxx 0.0015 -0.0014 -0.0031 0.3689 -0.0581 -0.3381 -0.4142 12 F :dyy 0.0015 -0.0014 -0.0031 0.3689 -0.0581 0.3381 -0.4142 13 F :dzz 0.0015 0.0126 -0.0269 0.3793 -0.0942 -0.0000 0.2271 14 F :fxxz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 0.0091 -0.0610 15 F :fyyz 0.0001 0.0010 -0.0022 -0.0076 -0.0643 -0.0091 -0.0610 16 F :fzzz 0.0000 -0.0020 0.0015 -0.0059 -0.0673 0.0000 -0.0507 Orbital 8 9 10 11 12 13 1 F :s 0.6777 -0.0245 0.2746 0.0000 -0.0000 -0.0763 2 F :s 3.1012 -0.1783 0.7726 0.0000 -0.0000 -0.2233 3 F :s -0.9698 0.0432 -0.3188 -0.0000 0.0000 0.0617 4 F :s 0.5912 0.0972 -0.2349 -0.0000 0.0000 0.0624 5 F :pz 0.1253 2.5606 0.2078 0.0000 -0.0000 -0.2389 6 F :pz -0.3439 -4.0109 0.8920 0.0000 -0.0000 3.1732 7 F :pz -0.0088 -0.1482 -0.2257 0.0000 -0.0000 -0.4322 8 F :dxx -0.1384 0.0012 -0.1146 -0.0191 -0.4064 0.1473 9 F :dyy -0.1384 0.0012 -0.1146 0.0191 0.4064 0.1473 10 F :dzz -0.1384 -0.0017 0.0725 -0.0000 0.0000 -0.2181 11 F :dxx -0.7729 0.0570 -0.0152 -0.0205 0.1891 -0.0777 12 F :dyy -0.7729 0.0570 -0.0152 0.0205 -0.1891 -0.0777 13 F :dzz -0.7581 -0.0051 -0.1506 0.0000 0.0000 0.1404 14 F :fxxz 0.0355 0.2627 0.0412 -0.3435 0.0255 -0.5612 15 F :fyyz 0.0355 0.2627 0.0412 0.3435 -0.0255 -0.5612 16 F :fzzz 0.0122 0.3119 -0.3143 -0.0000 -0.0000 -0.4517 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187 2 F :px 0.0085 -0.8904 -0.1365 3.9775 -0.5887 0.0000 2.7365 3 F :px -0.0298 0.8733 -0.0358 0.2429 0.0448 -0.0000 -0.3380 4 F :dxz -0.0053 0.0004 0.0063 0.0026 -0.0601 0.0000 -0.4511 5 F :dxz -0.0213 0.0346 0.6039 0.1121 0.1045 -0.0000 0.2327 6 F :fxxx -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577 7 F :fxyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577 8 F :fxzz 0.0035 0.0614 0.0062 -0.2817 0.4813 -0.0000 -0.4511 Orbital 8 1 F :px 0.0855 2 F :px 1.6381 3 F :px -0.2445 4 F :dxz 0.6837 5 F :dxz -0.2860 6 F :fxxx -0.2977 7 F :fxyy -0.2977 8 F :fxzz -0.2662 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6694 -0.2227 0.2403 -2.4257 0.1791 -0.0000 0.0187 2 F :py 0.0085 -0.8904 -0.1365 3.9775 -0.5887 -0.0000 2.7365 3 F :py -0.0298 0.8733 -0.0358 0.2429 0.0448 0.0000 -0.3380 4 F :dyz -0.0053 0.0004 0.0063 0.0026 -0.0601 -0.0000 -0.4511 5 F :dyz -0.0213 0.0346 0.6039 0.1121 0.1045 0.0000 0.2327 6 F :fxxy -0.0012 0.0629 0.0100 -0.2895 -0.0438 0.4317 -0.4577 7 F :fyyy -0.0012 0.0629 0.0100 -0.2895 -0.0438 -0.1439 -0.4577 8 F :fyzz 0.0035 0.0614 0.0062 -0.2817 0.4813 0.0000 -0.4511 Orbital 8 1 F :py 0.0855 2 F :py 1.6381 3 F :py -0.2445 4 F :dyz 0.6837 5 F :dyz -0.2860 6 F :fxxy -0.2977 7 F :fyyy -0.2977 8 F :fyzz -0.2662 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0099 0.0382 0.8128 2 F :dxy 0.6762 0.0410 -0.3782 3 F :fxyz -0.0182 0.6870 -0.0510 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7034 0.0013 0.0070 0.0625 -0.1344 -0.0000 -0.2606 2 F :s -0.0127 0.7193 -0.2949 0.1111 -0.7103 -0.0000 -1.0070 3 F :s 0.0045 0.0030 -0.0077 -0.2222 -0.7452 0.0000 0.0554 4 F :s -0.0007 0.0389 -0.6907 -0.0050 6.6212 -0.0000 2.9279 5 F :pz -0.0034 0.1459 0.6886 -0.4626 0.1012 0.0000 -1.0053 6 F :pz 0.0035 -0.0172 -0.0668 -0.4554 0.3096 -0.0000 0.9284 7 F :pz 0.0020 -0.0293 0.6701 1.3251 -2.5720 0.0000 -1.3154 8 F :dxx 0.0010 0.0014 -0.0051 -0.0294 -0.0492 -0.0008 0.0323 9 F :dyy 0.0010 0.0014 -0.0051 -0.0294 -0.0492 0.0008 0.0323 10 F :dzz 0.0010 -0.0016 0.0045 -0.0167 -0.0675 -0.0000 0.0050 11 F :dxx 0.0020 0.0032 -0.0004 -0.1177 -0.5906 0.3736 -0.2417 12 F :dyy 0.0020 0.0032 -0.0004 -0.1177 -0.5906 -0.3736 -0.2417 13 F :dzz 0.0010 -0.0019 -0.0031 -0.2407 -0.5779 0.0000 0.6856 14 F :fxxz -0.0002 0.0004 0.0062 0.0275 -0.0182 0.0046 -0.0688 15 F :fyyz -0.0002 0.0004 0.0062 0.0275 -0.0182 -0.0046 -0.0688 16 F :fzzz 0.0000 0.0010 0.0077 0.0350 -0.0154 0.0000 -0.0885 Orbital 8 9 10 11 12 1 F :s -0.5285 0.1072 -0.0000 -0.0565 0.0000 2 F :s -2.5089 0.5488 -0.0000 -0.0940 0.0000 3 F :s 1.1849 -0.2230 0.0000 -0.1231 -0.0000 4 F :s -3.7873 -0.1356 0.0000 1.8223 -0.0000 5 F :pz -0.2606 -2.4609 0.0000 -0.0515 -0.0000 6 F :pz 0.2912 4.7644 0.0000 1.3446 0.0000 7 F :pz 1.2325 0.7471 -0.0000 -0.9191 0.0000 8 F :dxx 0.1455 -0.0100 0.0724 0.2125 0.4074 9 F :dyy 0.1455 -0.0100 -0.0724 0.2125 -0.4074 10 F :dzz 0.1288 -0.0402 0.0000 -0.4575 -0.0000 11 F :dxx 1.0811 -0.0984 -0.0089 -0.3126 -0.2288 12 F :dyy 1.0811 -0.0984 0.0089 -0.3126 0.2288 13 F :dzz 0.8332 -0.9153 -0.0000 0.1671 -0.0000 14 F :fxxz -0.0194 -0.1622 -0.3572 -0.2448 0.0765 15 F :fyyz -0.0194 -0.1622 0.3572 -0.2448 -0.0765 16 F :fzzz -0.0342 -0.3266 -0.0000 -0.2085 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274 2 F :px -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398 3 F :px 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815 4 F :dxz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963 5 F :dxz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567 6 F :fxxx 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406 7 F :fxyy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406 8 F :fxzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431 Orbital 8 1 F :px 0.4223 2 F :px -1.8475 3 F :px -0.0784 4 F :dxz -0.6292 5 F :dxz 0.7618 6 F :fxxx 0.3194 7 F :fxyy 0.3194 8 F :fxzz -0.1653 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7563 -0.1868 0.4020 -2.5159 -0.0000 -0.2528 -0.1274 2 F :py -0.0033 -0.9016 -0.6451 4.2381 0.0000 -0.2526 3.4398 3 F :py 0.0338 1.3692 0.3977 0.0751 0.0000 0.0927 -0.5815 4 F :dyz 0.0005 0.0098 -0.0009 0.0038 0.0000 -0.5067 -0.2963 5 F :dyz 0.0021 -0.0072 -0.9385 -0.2276 -0.0000 0.1563 0.1567 6 F :fxxy 0.0004 0.0619 0.0496 -0.2905 0.4344 -0.0026 -0.5406 7 F :fyyy 0.0004 0.0619 0.0496 -0.2905 -0.1448 -0.0026 -0.5406 8 F :fyzz 0.0011 0.0619 0.0317 -0.3232 -0.0000 0.4390 -0.5431 Orbital 8 1 F :py 0.4223 2 F :py -1.8475 3 F :py -0.0784 4 F :dyz -0.6292 5 F :dyz 0.7618 6 F :fxxy 0.3194 7 F :fyyy 0.3194 8 F :fyzz -0.1653 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0016 -0.1448 -0.8148 2 F :dxy 0.7472 0.0178 0.4576 3 F :fxyz 0.0091 0.7144 -0.1529 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:08:58 2019 Host name : nazare089.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 : -199.2791707104329646 Iter. 1: Coupled cluster CC2 energy : -199.2791461238738293 Iter. 2: Coupled cluster CC2 energy : -199.2834037226804469 Iter. 3: Coupled cluster CC2 energy : -199.2838622781478932 Iter. 4: Coupled cluster CC2 energy : -199.2838118710938886 Iter. 5: Coupled cluster CC2 energy : -199.2838088188174197 Iter. 6: Coupled cluster CC2 energy : -199.2838138517922744 Iter. 7: Coupled cluster CC2 energy : -199.2838135241451312 Iter. 8: Coupled cluster CC2 energy : -199.2838135067195253 Iter. 9: Coupled cluster CC2 energy : -199.2838135065280483 CC2 energy converged to within 0.10D-07 is -199.283813506528 Final 2-norm of the CC vector function: 4.56458689D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7428752609 Total MP2 energy: -199.2791707104 Total CC2 energy: -199.2838135065 +--------------------------------------------+ ! 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. 82 Start vector guessed from diagonal ... selected element no. 89 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0862800289 29.5591832247 2 1.0952262586 29.8026225183 3 1.1395216601 31.0079617077 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.197533477675165 @@ 1 2 -198.188587247977608 @@ 1 3 -198.144291846459481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0759 % Double Excitation Contribution : 4.9241 % ||T1||/||T2|| : 4.3941 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 | | 0.548742 | | 5 5 | 1 2 | 68 | | -0.758808 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.058632 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.079716 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.079985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.195014 Printed all double excitations greater than 0.044381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9299 % Double Excitation Contribution : 3.0701 % ||T1||/||T2|| : 5.6190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | -0.675827 | | 7 7 | 1 1 | 89 | | 0.675827 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.036194 | | 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.036194 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.054304 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.054304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.196906 Printed all double excitations greater than 0.035043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4159 % Double Excitation Contribution : 4.5841 % ||T1||/||T2|| : 4.5623 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 | | 0.643059 | | 2 2 | 1 1 | 40 | | 0.263336 | | 3 3 | 1 1 | 47 | | 0.263336 | | 5 5 | 1 2 | 68 | | 0.342369 | | 6 6 | 1 1 | 82 | | -0.367424 | | 7 7 | 1 1 | 89 | | -0.367424 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.051661 | | 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.053702 | | 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.053702 | | 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.048618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195362 Printed all double excitations greater than 0.042821 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 89 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9893600868 26.9218574443 2 1.0319282220 28.0801953266 3 1.0622903183 28.9063899925 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.294453419712113 @@ 1 2 -198.251885284505164 @@ 1 3 -198.221523188274091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.9219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1888 % Double Excitation Contribution (+/-): 0.2528 % / 0.5584 % ||T1||/||T2|| : 11.0578 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 | | 0.272891 | | 3 3 | 1 1 | 47 | | 0.272891 | | 5 5 | 1 2 | 68 | | 0.639641 | | 6 6 | 1 1 | 82 | | 0.447648 | | 7 7 | 1 1 | 89 | | 0.447648 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.020997 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018792 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0165 % Double Excitation Contribution (+/-): 0.3219 % / 0.6616 % ||T1||/||T2|| : 10.0336 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 | | 0.499957 | | 5 5 | 1 2 | 68 | | 0.644464 | | 5 5 | 2 2 | 69 | | -0.218764 | | 6 6 | 1 1 | 82 | | -0.317682 | | 7 7 | 1 1 | 89 | | -0.317682 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.023461 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.020562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1015 % Double Excitation Contribution (+/-): 0.2846 % / 0.6139 % ||T1||/||T2|| : 10.5024 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 | | -0.288688 | | 3 3 | 1 1 | 47 | | 0.288688 | | 6 6 | 1 1 | 82 | | -0.640869 | | 7 7 | 1 1 | 89 | | 0.640869 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.024218 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | -0.021313 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.022302 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | 0.021313 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.022302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018958 ******************************************************************************* -------------------------- 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 0.3144079363 8.5554751541 2 0.9089780528 24.7345510327 3 1.0512331231 28.6055084076 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.969405570199257 @@ 2 2 -198.374835453743287 @@ 2 3 -198.232580383402222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9287 % Double Excitation Contribution : 3.0713 % ||T1||/||T2|| : 5.6178 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 | | 0.964547 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.086108 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.046454 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039047 | | 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.038244 | | 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.037202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5909 % Double Excitation Contribution : 4.4091 % ||T1||/||T2|| : 4.6562 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 | | 0.953251 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.042321 | | 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.043797 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.075905 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.048506 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.044682 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.043004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4892 % Double Excitation Contribution : 5.5108 % ||T1||/||T2|| : 4.1408 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 | | 0.965035 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.050247 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.048207 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.061462 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.051959 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.123408 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.062260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046950 ******************************************************************************* -------------------------- 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 0.2580530608 7.0219809849 2 0.8871147028 24.1396190162 3 1.0233940811 27.8479695399 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.025760445692697 @@ 2 2 -198.396698803727048 @@ 2 3 -198.260419425394332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.2579 % / 0.6847 % ||T1||/||T2|| : 10.2511 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 | | 0.971454 | | 5 6 | 2 1 | 53 | | -0.201807 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.037863 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022055 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.024399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5784 % Double Excitation Contribution (+/-): 0.4718 % / 0.9497 % ||T1||/||T2|| : 8.3273 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 | | -0.218105 | | 5 6 | 2 1 | 53 | | 0.944197 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.039407 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.035638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8625 % Double Excitation Contribution (+/-): 0.7946 % / 1.3429 % ||T1||/||T2|| : 6.7663 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 | | 0.954368 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.029360 | | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.055568 | | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.030103 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.062314 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.031399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029240 ******************************************************************************* -------------------------- 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 0.3144079363 8.5554751541 2 0.9089780528 24.7345510327 3 1.0512331231 28.6055084076 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.969405570199257 @@ 3 2 -198.374835453743287 @@ 3 3 -198.232580383402222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9287 % Double Excitation Contribution : 3.0713 % ||T1||/||T2|| : 5.6178 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 | | 0.964547 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039047 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.086108 | | 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.037202 | | 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.038244 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.046454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196905 Printed all double excitations greater than 0.035050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5909 % Double Excitation Contribution : 4.4091 % ||T1||/||T2|| : 4.6562 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 | | 0.953251 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.042321 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.075905 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.048506 | | 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.043797 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.043004 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.044682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.195541 Printed all double excitations greater than 0.041996 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4892 % Double Excitation Contribution : 5.5108 % ||T1||/||T2|| : 4.1408 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 | | 0.965035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.050247 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.048207 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.123408 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.062260 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.051959 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.061462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194411 Printed all double excitations greater than 0.046950 ******************************************************************************* -------------------------- 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 0.2580530608 7.0219809849 2 0.8871147028 24.1396190162 3 1.0233940811 27.8479695399 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.025760445692697 @@ 3 2 -198.396698803727077 @@ 3 3 -198.260419425394332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.2579 % / 0.6847 % ||T1||/||T2|| : 10.2511 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 | | 0.971454 | | 5 7 | 2 1 | 56 | | -0.201807 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.037863 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.024399 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5784 % Double Excitation Contribution (+/-): 0.4718 % / 0.9497 % ||T1||/||T2|| : 8.3273 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 | | -0.218105 | | 5 7 | 2 1 | 56 | | 0.944197 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.039407 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.035638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023846 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8625 % Double Excitation Contribution (+/-): 0.7946 % / 1.3429 % ||T1||/||T2|| : 6.7663 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 | | 0.954368 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.029360 | | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.055568 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.062314 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.031399 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.030103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029240 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 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 1.0914884466 29.7009114810 2 1.0952260627 29.8026171876 3 1.1748554862 31.9694440258 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.192325059933779 @@ 4 2 -198.188587443875832 @@ 4 3 -198.108958020341788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9389 % Double Excitation Contribution : 3.0611 % ||T1||/||T2|| : 5.6274 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 | | 0.667994 | | 7 6 | 1 1 | 30 | | -0.667984 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.052126 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.052124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5999 % Double Excitation Contribution : 3.4001 % ||T1||/||T2|| : 5.3302 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 | | 0.674677 | | 7 6 | 1 1 | 30 | | 0.674675 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054214 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.054213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.196571 Printed all double excitations greater than 0.036879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2139 % Double Excitation Contribution : 5.7861 % ||T1||/||T2|| : 4.0352 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 | | 0.670390 | | 3 2 | 1 1 | 10 | | 0.670444 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.091122 | | 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.091129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.194128 Printed all double excitations greater than 0.048109 ******************************************************************************* -------------------------- 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. 37 Start vector guessed from diagonal ... selected element no. 30 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 1.0622901882 28.9063864527 2 1.0924296089 29.7265218104 3 1.1660326923 31.7293635921 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.221523318360255 @@ 4 2 -198.191383897617214 @@ 4 3 -198.117780814206952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1015 % Double Excitation Contribution (+/-): 0.2846 % / 0.6139 % ||T1||/||T2|| : 10.5023 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 | | 0.288691 | | 3 2 | 1 1 | 10 | | 0.288689 | | 6 7 | 1 1 | 37 | | 0.640868 | | 7 6 | 1 1 | 30 | | 0.640868 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.021314 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.022303 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021314 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8280 % Double Excitation Contribution (+/-): 0.3745 % / 0.7975 % ||T1||/||T2|| : 9.1828 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 | | -0.674905 | | 7 6 | 1 1 | 30 | | 0.674909 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.025175 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.026388 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.025175 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.026388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021652 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4674 % Double Excitation Contribution (+/-): 0.9696 % / 1.5630 % ||T1||/||T2|| : 6.2036 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 | | 0.641574 | | 3 2 | 1 1 | 10 | | 0.641507 | | 6 7 | 1 1 | 37 | | -0.273901 | | 7 6 | 1 1 | 30 | | -0.273882 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.043670 | | 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.043675 | | 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.047285 | | 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.047280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.031828 ******************************************************************************* -------------------------- 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 0.7153902824 19.4667598349 2 0.9471117026 25.7722204295 3 1.0261630348 27.9233166028 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.568423224112706 @@ 5 2 -198.336701803915531 @@ 5 3 -198.257650471700032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0149 % Double Excitation Contribution : 2.9851 % ||T1||/||T2|| : 5.7008 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 | | 0.232677 | | 3 7 | 1 1 | 90 | | 0.232677 | | 5 1 | 1 3 | 29 | | 0.911027 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.080132 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.047457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3455 % Double Excitation Contribution : 3.6545 % ||T1||/||T2|| : 5.1346 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 | | 0.691956 | | 3 7 | 1 1 | 90 | | -0.691956 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.060666 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.060666 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062844 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.062844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3524 % Double Excitation Contribution : 4.6476 % ||T1||/||T2|| : 4.5295 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 | | 0.611322 | | 3 7 | 1 1 | 90 | | 0.611322 | | 5 1 | 1 3 | 29 | | -0.292268 | | 5 1 | 2 3 | 30 | | -0.288730 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.071571 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.071571 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.060243 | | 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.049155 | | 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.049155 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043116 ******************************************************************************* -------------------------- 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 0.4985410842 13.5659929878 2 0.8875827761 24.1523559397 3 0.9234943978 25.1295608737 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.785272422284550 @@ 5 2 -198.396230730387231 @@ 5 3 -198.360319108749707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4698 % Double Excitation Contribution (+/-): 0.1474 % / 0.3828 % ||T1||/||T2|| : 13.6969 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 | | 0.966501 | | 5 1 | 2 3 | 30 | | -0.228809 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9675 % Double Excitation Contribution (+/-): 0.4336 % / 0.5989 % ||T1||/||T2|| : 9.7905 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 | | 0.683294 | | 3 7 | 1 1 | 90 | | 0.683294 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.028526 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.028526 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.020994 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.024972 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.024972 | | 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.020994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020322 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7577 % Double Excitation Contribution (+/-): 0.4391 % / 0.8032 % ||T1||/||T2|| : 8.9161 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 | | -0.697166 | | 3 7 | 1 1 | 90 | | 0.697166 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.029390 | | 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.029390 | | 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.025070 | | 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.025070 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.027980 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.027980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 ******************************************************************************* -------------------------- 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 0.5389222240 14.6648196977 2 0.8168703910 22.2281740604 3 1.0249618154 27.8906297584 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.744891282484843 @@ 6 2 -198.466943115485208 @@ 6 3 -198.258851691163471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6708 % Double Excitation Contribution : 4.3292 % ||T1||/||T2|| : 4.7010 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 | | 0.958802 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.117733 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.050270 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.058283 | | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.047382 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.056235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0064 % Double Excitation Contribution : 3.9936 % ||T1||/||T2|| : 4.9030 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 | | 0.971802 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.084908 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047896 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.056762 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045909 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.047584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2666 % Double Excitation Contribution : 3.7334 % ||T1||/||T2|| : 5.0779 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 | | 0.953672 | | 5 2 | 2 1 | 23 | | -0.207180 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.074764 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.040673 | | 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.044938 | | 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.047981 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.045109 | | 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038644 ******************************************************************************* -------------------------- 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 0.4929179036 13.4129784587 2 0.7972095110 21.6931742994 3 1.0157707986 27.6405294700 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.790895602934114 @@ 6 2 -198.486603995537223 @@ 6 3 -198.268042707928259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.2754 % / 0.8774 % ||T1||/||T2|| : 9.2596 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 | | 0.971221 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.048387 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.027174 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.023015 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.027429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6183 % Double Excitation Contribution (+/-): 0.4969 % / 0.8849 % ||T1||/||T2|| : 8.4483 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 | | 0.982746 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.041518 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.040054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7483 % Double Excitation Contribution (+/-): 0.4095 % / 0.8421 % ||T1||/||T2|| : 8.8823 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 | | 0.953496 | | 5 2 | 2 1 | 23 | | -0.263559 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.035775 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.038118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022375 ******************************************************************************* -------------------------- 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 0.5389222240 14.6648196977 2 0.8168703910 22.2281740604 3 1.0249618154 27.8906297584 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.744891282484872 @@ 7 2 -198.466943115485208 @@ 7 3 -198.258851691163471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6708 % Double Excitation Contribution : 4.3292 % ||T1||/||T2|| : 4.7010 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 | | 0.958802 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.117733 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.050270 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.058283 | | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.047382 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.056235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.195623 Printed all double excitations greater than 0.041613 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0064 % Double Excitation Contribution : 3.9936 % ||T1||/||T2|| : 4.9030 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 | | 0.971802 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.084908 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047896 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.056762 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.047584 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2666 % Double Excitation Contribution : 3.7334 % ||T1||/||T2|| : 5.0779 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 | | 0.953672 | | 5 3 | 2 1 | 26 | | -0.207180 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.074764 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.040673 | | 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.044938 | | 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.047981 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.045109 | | 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038644 ******************************************************************************* -------------------------- 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 0.4929179036 13.4129784587 2 0.7972095110 21.6931742994 3 1.0157707986 27.6405294700 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.790895602934086 @@ 7 2 -198.486603995537223 @@ 7 3 -198.268042707928288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8471 % Double Excitation Contribution (+/-): 0.2754 % / 0.8774 % ||T1||/||T2|| : 9.2596 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 | | 0.971221 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.048387 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.027174 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.023015 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.027429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6183 % Double Excitation Contribution (+/-): 0.4969 % / 0.8849 % ||T1||/||T2|| : 8.4483 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 | | 0.982746 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.041518 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.040054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198613 Printed all double excitations greater than 0.023509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7483 % Double Excitation Contribution (+/-): 0.4095 % / 0.8421 % ||T1||/||T2|| : 8.8823 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 | | 0.953496 | | 5 3 | 2 1 | 26 | | -0.263559 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.035775 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.038118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022375 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9466900998 25.7607480328 2 0.9471122084 25.7722341926 3 1.3215505790 35.9612205579 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.337123406752767 @@ 8 2 -198.336701298130947 @@ 8 3 -197.962262927534823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4989 % Double Excitation Contribution : 3.5011 % ||T1||/||T2|| : 5.2500 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 | | -0.692017 | | 3 6 | 1 1 | 30 | | 0.692111 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.060407 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.060399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196468 Printed all double excitations greater than 0.037422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3455 % Double Excitation Contribution : 3.6545 % ||T1||/||T2|| : 5.1346 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 | | 0.692134 | | 3 6 | 1 1 | 30 | | 0.691778 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.060649 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.060679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5637 % Double Excitation Contribution : 5.4363 % ||T1||/||T2|| : 4.1707 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 | | 0.686641 | | 7 2 | 1 1 | 10 | | 0.686639 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.086455 | | 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.086456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194488 Printed all double excitations greater than 0.046632 ******************************************************************************* -------------------------- 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. 17 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9234949253 25.1295752287 2 0.9473872792 25.7797192497 3 1.3081553382 35.5967175153 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.360318581212169 @@ 8 2 -198.336426227336887 @@ 8 3 -197.975658168282962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7577 % Double Excitation Contribution (+/-): 0.4391 % / 0.8031 % ||T1||/||T2|| : 8.9162 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 | | 0.697164 | | 3 6 | 1 1 | 30 | | 0.697168 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.029389 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.029389 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.027980 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.027980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6154 % Double Excitation Contribution (+/-): 0.4851 % / 0.8995 % ||T1||/||T2|| : 8.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.699656 | | 3 6 | 1 1 | 30 | | -0.699643 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.030554 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.030553 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.029085 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.029085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7898 % Double Excitation Contribution (+/-): 0.8206 % / 1.3896 % ||T1||/||T2|| : 6.6516 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 | | 0.696146 | | 7 2 | 1 1 | 10 | | 0.696120 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.040799 | | 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.044285 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.040802 | | 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.044289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197777 Printed all double excitations greater than 0.029734 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 : -199.2838135065280483 Iter. 1: Coupled cluster CCSD energy : -199.2761907198389224 Iter. 2: Coupled cluster CCSD energy : -199.2830538066611723 Iter. 3: Coupled cluster CCSD energy : -199.2839460406873400 Iter. 4: Coupled cluster CCSD energy : -199.2840080740103588 Iter. 5: Coupled cluster CCSD energy : -199.2840207373257897 Iter. 6: Coupled cluster CCSD energy : -199.2840120873869694 Iter. 7: Coupled cluster CCSD energy : -199.2840094685569738 Iter. 8: Coupled cluster CCSD energy : -199.2840091626154049 Iter. 9: Coupled cluster CCSD energy : -199.2840090457731890 Iter. 10: Coupled cluster CCSD energy : -199.2840090399597273 CCSD energy converged to within 0.10D-07 is -199.284009039960 Final 2-norm of the CC vector function: 7.12027827D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2838135065 Total CCSD energy: -199.2840090400 +--------------------------------------------+ ! 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 0.8108245905 22.0636594602 2 0.8204888060 22.3266361401 3 1.0655109455 28.9940277172 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.473184449415726 @@ 1 2 -198.463520233958860 @@ 1 3 -198.218498094487302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8434 % Double Excitation Contribution : 99.1566 % ||T1||/||T2|| : 0.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.061869 | | 7 7 | 1 1 | 89 | | -0.061869 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.612807 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.219336 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.612807 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.219336 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.235171 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.235171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.018368 Printed all double excitations greater than 0.199155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6477 % Double Excitation Contribution : 96.3523 % ||T1||/||T2|| : 0.1946 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 | | 0.164685 | | 6 6 | 1 1 | 82 | | -0.059830 | | 7 7 | 1 1 | 89 | | -0.059830 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.599021 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.211714 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.599021 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.211714 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.240838 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.240838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.038198 Printed all double excitations greater than 0.196318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3612 % Double Excitation Contribution : 10.6388 % ||T1||/||T2|| : 2.8982 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 | | 0.404865 | | 5 5 | 1 2 | 68 | | -0.818804 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.073169 | | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.175667 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.122911 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.087642 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.087642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.189062 Printed all double excitations greater than 0.065234 -------------------------- 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 0.9824573474 26.7340243495 2 1.0249220039 27.8895464346 3 1.0614837543 28.8844422715 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.301551692576879 @@ 1 2 -198.259087036013057 @@ 1 3 -198.222525285637602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9039 % Double Excitation Contribution (+/-): 0.2319 % / 0.8642 % ||T1||/||T2|| : 9.4991 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 | | 0.268354 | | 3 3 | 1 1 | 47 | | 0.268354 | | 5 5 | 1 2 | 68 | | 0.696222 | | 6 6 | 1 1 | 82 | | 0.404163 | | 7 7 | 1 1 | 89 | | 0.404163 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.027707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8407 % Double Excitation Contribution (+/-): 0.3020 % / 0.8573 % ||T1||/||T2|| : 9.2337 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 | | 0.479701 | | 2 2 | 1 1 | 40 | | -0.229446 | | 3 3 | 1 1 | 47 | | -0.229446 | | 5 5 | 1 2 | 68 | | 0.591801 | | 5 5 | 2 2 | 69 | | -0.218784 | | 6 6 | 1 1 | 82 | | -0.351493 | | 7 7 | 1 1 | 89 | | -0.351493 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.027764 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.023327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1394 % Double Excitation Contribution (+/-): 0.1969 % / 0.6637 % ||T1||/||T2|| : 10.7328 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 | | -0.334471 | | 3 3 | 1 1 | 47 | | 0.334471 | | 6 6 | 1 1 | 82 | | -0.618284 | | 7 7 | 1 1 | 89 | | 0.618284 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.024957 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.020756 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018554 ******************************************************************************* -------------------------- 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 0.3126206334 8.5068401675 2 0.9146600461 24.8891659348 3 1.0597742155 28.8379233535 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.971388406556997 @@ 2 2 -198.369348993901951 @@ 2 3 -198.224234824470784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0836 % Double Excitation Contribution : 3.9164 % ||T1||/||T2|| : 4.9531 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 | | 0.959335 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.112468 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.049451 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.048065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1936 % Double Excitation Contribution : 4.8064 % ||T1||/||T2|| : 4.4503 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 | | 0.943353 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.058520 | | 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.044214 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.068537 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.050244 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.053169 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.048514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5602 % Double Excitation Contribution : 6.4398 % ||T1||/||T2|| : 3.8116 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 | | 0.954179 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051615 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.148528 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.067161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193453 Printed all double excitations greater than 0.050753 ******************************************************************************* -------------------------- 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 0.2550688019 6.9407751687 2 0.8902984259 24.2262525289 3 1.0314703439 28.0677358278 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.028940238051092 @@ 2 2 -198.393710614050804 @@ 2 3 -198.252538696103699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9279 % Double Excitation Contribution (+/-): 0.2030 % / 0.8691 % ||T1||/||T2|| : 9.6062 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 | | 0.969451 | | 5 6 | 2 1 | 53 | | -0.207459 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.045370 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023467 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5973 % Double Excitation Contribution (+/-): 0.3371 % / 1.0657 % ||T1||/||T2|| : 8.3839 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 | | -0.262821 | | 5 6 | 2 1 | 53 | | 0.930030 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.032024 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034106 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.025581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.6233 % / 1.6001 % ||T1||/||T2|| : 6.6314 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 | | 0.937444 | | 5 6 | 2 1 | 53 | | 0.227603 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.051852 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.077049 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 ******************************************************************************* -------------------------- 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 0.3126206334 8.5068401675 2 0.9146600461 24.8891659348 3 1.0597742155 28.8379233535 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.971388406556997 @@ 3 2 -198.369348993901951 @@ 3 3 -198.224234824470784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0836 % Double Excitation Contribution : 3.9164 % ||T1||/||T2|| : 4.9531 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 | | 0.959335 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.048065 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.112468 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.049451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1936 % Double Excitation Contribution : 4.8064 % ||T1||/||T2|| : 4.4503 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 | | 0.943353 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.058520 | | 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.044214 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.068537 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.050244 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.048514 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.053169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.195134 Printed all double excitations greater than 0.043847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5602 % Double Excitation Contribution : 6.4398 % ||T1||/||T2|| : 3.8116 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 | | 0.954179 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051615 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.148528 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.067161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.193453 Printed all double excitations greater than 0.050753 ******************************************************************************* -------------------------- 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 0.2550688019 6.9407751687 2 0.8902984259 24.2262525289 3 1.0314703439 28.0677358278 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.028940238051092 @@ 3 2 -198.393710614050804 @@ 3 3 -198.252538696103699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9279 % Double Excitation Contribution (+/-): 0.2030 % / 0.8691 % ||T1||/||T2|| : 9.6062 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 | | 0.969451 | | 5 7 | 2 1 | 56 | | -0.207459 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.045370 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029465 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5973 % Double Excitation Contribution (+/-): 0.3371 % / 1.0657 % ||T1||/||T2|| : 8.3839 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 | | -0.262821 | | 5 7 | 2 1 | 56 | | 0.930030 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.032024 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034106 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.025581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7766 % Double Excitation Contribution (+/-): 0.6233 % / 1.6001 % ||T1||/||T2|| : 6.6314 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 | | 0.937444 | | 5 7 | 2 1 | 56 | | 0.227603 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.051852 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.077049 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.034916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.197764 Printed all double excitations greater than 0.029822 ******************************************************************************* -------------------------- 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 0.8108244511 22.0636556648 2 1.0930776707 29.7441564681 3 1.0976008386 29.8672381297 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.473184588895066 @@ 4 2 -198.190931369284385 @@ 4 3 -198.186408201310172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4528 % Double Excitation Contribution : 99.5472 % ||T1||/||T2|| : 0.0674 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 | | -0.045330 | | 7 6 | 1 1 | 30 | | -0.045330 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.897991 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.344607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.013457 Printed all double excitations greater than 0.199547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9502 % Double Excitation Contribution : 3.0498 % ||T1||/||T2|| : 5.6382 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 | | 0.264375 | | 3 2 | 1 1 | 10 | | -0.264375 | | 6 7 | 1 1 | 37 | | 0.643292 | | 7 6 | 1 1 | 30 | | -0.643292 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.046370 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.046370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196927 Printed all double excitations greater than 0.034927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2101 % Double Excitation Contribution : 3.7899 % ||T1||/||T2|| : 5.0385 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 | | 0.250920 | | 3 2 | 1 1 | 10 | | 0.250920 | | 6 7 | 1 1 | 37 | | 0.645962 | | 7 6 | 1 1 | 30 | | 0.645962 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.041626 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.046916 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047201 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.047201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038935 ******************************************************************************* -------------------------- 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 0.7884335507 21.4543682722 2 1.0614821625 28.8843989546 3 1.0936074063 29.7585713087 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.495575489256765 @@ 4 2 -198.222526877502702 @@ 4 3 -198.190401633621633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6466 % Double Excitation Contribution (+/-): 0.1796 % / 98.1737 % ||T1||/||T2|| : 0.1294 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 | | 0.087319 | | 7 6 | 1 1 | 30 | | -0.087319 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.908478 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.293756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.025664 Printed all double excitations greater than 0.198347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1393 % Double Excitation Contribution (+/-): 0.1970 % / 0.6637 % ||T1||/||T2|| : 10.7326 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 | | 0.334479 | | 3 2 | 1 1 | 10 | | 0.334479 | | 6 7 | 1 1 | 37 | | 0.618280 | | 7 6 | 1 1 | 30 | | 0.618280 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.020750 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.020750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.199137 Printed all double excitations greater than 0.018554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8588 % Double Excitation Contribution (+/-): 0.2259 % / 0.9153 % ||T1||/||T2|| : 9.3072 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 | | -0.277748 | | 3 2 | 1 1 | 10 | | 0.277748 | | 6 7 | 1 1 | 37 | | -0.645066 | | 7 6 | 1 1 | 30 | | 0.645066 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.025099 | | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023055 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198855 Printed all double excitations greater than 0.021366 ******************************************************************************* -------------------------- 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 0.7128958755 19.3988835707 2 0.9515830986 25.8938933043 3 1.0384874426 28.2586807988 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.571113164433115 @@ 5 2 -198.332425941339096 @@ 5 3 -198.245521597324625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0900 % Double Excitation Contribution : 3.9100 % ||T1||/||T2|| : 4.9574 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 | | 0.229452 | | 3 7 | 1 1 | 90 | | 0.229452 | | 5 1 | 1 3 | 29 | | 0.906392 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.102703 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.051666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196051 Printed all double excitations greater than 0.039547 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1692 % Double Excitation Contribution : 3.8308 % ||T1||/||T2|| : 5.0104 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 | | 0.689574 | | 3 7 | 1 1 | 90 | | -0.689574 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.058869 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.058869 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061465 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8122 % Double Excitation Contribution : 5.1878 % ||T1||/||T2|| : 4.2750 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 | | 0.605825 | | 3 7 | 1 1 | 90 | | 0.605825 | | 5 1 | 1 3 | 29 | | -0.281509 | | 5 1 | 2 3 | 30 | | -0.310391 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.066224 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.066224 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.051919 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054593 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.054593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.194743 Printed all double excitations greater than 0.045554 ******************************************************************************* -------------------------- 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 0.4882243275 13.2852597558 2 0.8841252407 24.0582716146 3 0.9059792015 24.6529481391 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.795784712474614 @@ 5 2 -198.399883799254184 @@ 5 3 -198.378029838427494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3756 % Double Excitation Contribution (+/-): 0.1318 % / 0.4925 % ||T1||/||T2|| : 12.6161 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 | | 0.964641 | | 5 1 | 2 3 | 30 | | -0.233270 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004038 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.008760 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.010953 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007515 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004119 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004300 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007861 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007861 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.003891 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012693 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005665 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005563 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005563 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014118 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008235 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006057 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007221 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007221 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.011966 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006568 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003743 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003743 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009641 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007084 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007083 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004096 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009608 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005669 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003596 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005086 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006434 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008119 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003357 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004029 | | 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003242 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003622 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005789 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003622 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005789 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003596 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005086 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004104 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006434 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008119 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003357 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004029 | | 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003242 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003447 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005420 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003417 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007158 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004281 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004552 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003248 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004127 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003626 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004281 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004552 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003248 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004127 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003626 | | 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003169 | | 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | -0.003254 | | 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.003244 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.007932 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003416 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004957 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003566 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004628 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004434 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003543 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003430 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.008947 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011844 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003416 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004957 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003566 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004628 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004434 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003543 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003430 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.008947 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011844 | | 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | 0.003243 | | 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | -0.003243 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008120 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003524 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004101 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003783 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009239 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005562 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003392 | | 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003243 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003297 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005042 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004228 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006119 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007112 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004699 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003256 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003381 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003381 | | 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | -0.003243 | | 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | -0.003243 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008120 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003524 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004101 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003783 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009239 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005562 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003392 | | 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003243 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003297 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005042 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004228 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006119 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007112 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004699 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003381 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003256 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8034 % Double Excitation Contribution (+/-): 0.3511 % / 3.8454 % ||T1||/||T2|| : 4.7780 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 | | 0.670430 | | 3 7 | 1 1 | 90 | | 0.670430 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.122343 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.122343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.195758 Printed all double excitations greater than 0.040971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7813 % Double Excitation Contribution (+/-): 0.2918 % / 37.9269 % ||T1||/||T2|| : 1.2714 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 | | -0.553218 | | 3 7 | 1 1 | 90 | | 0.553218 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.417465 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.417465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.157202 Printed all double excitations greater than 0.123643 ******************************************************************************* -------------------------- 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 0.5270858967 14.3427368474 2 0.8231672398 22.3995200318 3 1.0256114261 27.9083065659 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.756923143234445 @@ 6 2 -198.460841800137928 @@ 6 3 -198.258397613852281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3507 % Double Excitation Contribution : 7.6493 % ||T1||/||T2|| : 3.4746 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 | | 0.940507 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.193691 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.069466 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.070009 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.068576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8684 % Double Excitation Contribution : 4.1316 % ||T1||/||T2|| : 4.8170 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 | | 0.969025 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.082574 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045469 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052648 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.047146 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.054320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8737 % Double Excitation Contribution : 5.1263 % ||T1||/||T2|| : 4.3020 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 | | 0.941496 | | 5 2 | 2 1 | 23 | | -0.229378 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.064953 | | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.080564 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.071648 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.050656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045283 ******************************************************************************* -------------------------- 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 0.4873150967 13.2605183266 2 0.8022324550 21.8298555577 3 1.0125983351 27.5542023476 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.796693943296731 @@ 6 2 -198.481776584995742 @@ 6 3 -198.271410704830430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4661 % Double Excitation Contribution (+/-): 0.1933 % / 1.3407 % ||T1||/||T2|| : 8.0120 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 | | 0.967772 | | 5 2 | 2 1 | 23 | | -0.202301 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.072464 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032467 | | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024814 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.031905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7104 % Double Excitation Contribution (+/-): 0.3655 % / 0.9241 % ||T1||/||T2|| : 8.7490 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 | | 0.980000 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.041472 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.034937 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025214 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6384 % Double Excitation Contribution (+/-): 0.3364 % / 2.0252 % ||T1||/||T2|| : 6.4299 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 | | 0.943183 | | 5 2 | 2 1 | 23 | | -0.282138 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.088087 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.040844 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.033450 | | 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.031983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030735 ******************************************************************************* -------------------------- 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 0.5270858967 14.3427368474 2 0.8231672398 22.3995200318 3 1.0256114261 27.9083065659 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.756923143234445 @@ 7 2 -198.460841800137928 @@ 7 3 -198.258397613852281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3507 % Double Excitation Contribution : 7.6493 % ||T1||/||T2|| : 3.4746 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 | | 0.940507 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.193691 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.069466 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.070009 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.068576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192199 Printed all double excitations greater than 0.055315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8684 % Double Excitation Contribution : 4.1316 % ||T1||/||T2|| : 4.8170 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 | | 0.969025 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.082574 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045469 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052648 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.054320 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.047146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8737 % Double Excitation Contribution : 5.1263 % ||T1||/||T2|| : 4.3020 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 | | 0.941496 | | 5 3 | 2 1 | 26 | | -0.229378 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.064953 | | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.080564 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.071648 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.050656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045283 ******************************************************************************* -------------------------- 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 0.4873150967 13.2605183266 2 0.8022324550 21.8298555577 3 1.0125983351 27.5542023476 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.796693943296731 @@ 7 2 -198.481776584995742 @@ 7 3 -198.271410704830430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4661 % Double Excitation Contribution (+/-): 0.1933 % / 1.3407 % ||T1||/||T2|| : 8.0120 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 | | 0.967772 | | 5 3 | 2 1 | 26 | | -0.202301 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.072464 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032467 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024814 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.031905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7104 % Double Excitation Contribution (+/-): 0.3655 % / 0.9241 % ||T1||/||T2|| : 8.7490 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 | | 0.980000 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.041472 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.034937 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023255 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6384 % Double Excitation Contribution (+/-): 0.3364 % / 2.0252 % ||T1||/||T2|| : 6.4299 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 | | 0.943183 | | 5 3 | 2 1 | 26 | | -0.282138 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.088087 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.040844 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.033450 | | 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.031983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030735 ******************************************************************************* -------------------------- 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 0.9059694214 24.6526820075 2 0.9515819449 25.8938619093 3 0.9557178312 26.0064051004 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.378039618586598 @@ 8 2 -198.332427095083091 @@ 8 3 -198.328291208784123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1400 % Double Excitation Contribution : 90.8600 % ||T1||/||T2|| : 0.3172 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 | | 0.213411 | | 3 6 | 1 1 | 30 | | -0.213411 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.649986 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.649986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.060465 Printed all double excitations greater than 0.190641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1692 % Double Excitation Contribution : 3.8308 % ||T1||/||T2|| : 5.0104 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 | | 0.689574 | | 3 6 | 1 1 | 30 | | 0.689574 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.058867 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.058867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196132 Printed all double excitations greater than 0.039145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5619 % Double Excitation Contribution : 10.4381 % ||T1||/||T2|| : 2.9292 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 | | -0.664054 | | 3 6 | 1 1 | 30 | | 0.664054 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.185822 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.185822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.189274 Printed all double excitations greater than 0.064616 ******************************************************************************* -------------------------- 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 0.9059791086 24.6529456105 2 0.9353984357 25.4534862222 3 0.9511142531 25.8811353677 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.378029931353439 @@ 8 2 -198.348610604299040 @@ 8 3 -198.332894786896958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.6529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.7820 % Double Excitation Contribution (+/-): 0.2918 % / 37.9262 % ||T1||/||T2|| : 1.2714 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 | | 0.553221 | | 3 6 | 1 1 | 30 | | 0.553221 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.417462 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.417462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.157203 Printed all double excitations greater than 0.123641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1640 % Double Excitation Contribution (+/-): 0.2835 % / 8.5525 % ||T1||/||T2|| : 3.2121 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 | | 0.664770 | | 3 6 | 1 1 | 30 | | 0.664770 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.192286 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.192286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.190960 Printed all double excitations greater than 0.059451 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6865 % Double Excitation Contribution (+/-): 0.3545 % / 0.9590 % ||T1||/||T2|| : 8.6679 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 | | 0.697870 | | 3 6 | 1 1 | 30 | | -0.697870 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.029888 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.029888 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.024709 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.024709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022922 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 : -199.2840090399597273 Iter. 1: Coupled cluster CC3 energy : -199.2988185532125840 Iter. 2: Coupled cluster CC3 energy : -199.2981849534022274 Iter. 3: Coupled cluster CC3 energy : -199.2986691645757276 Iter. 4: Coupled cluster CC3 energy : -199.2986951263148967 Iter. 5: Coupled cluster CC3 energy : -199.2986825331063301 Iter. 6: Coupled cluster CC3 energy : -199.2986811178746507 Iter. 7: Coupled cluster CC3 energy : -199.2986818791680435 Iter. 8: Coupled cluster CC3 energy : -199.2986814869387331 Iter. 9: Coupled cluster CC3 energy : -199.2986815699671581 Iter. 10: Coupled cluster CC3 energy : -199.2986815403712626 Iter. 11: Coupled cluster CC3 energy : -199.2986815528551290 Iter. 12: Coupled cluster CC3 energy : -199.2986815537182110 CC3 energy converged to within 0.10D-07 is -199.298681553718 Final 2-norm of the CC vector function: 4.94039361D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2840090400 Total CC3 energy: -199.2986815537 +--------------------------------------------+ ! 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= 1.065511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6369083023 17.3311565212 2 0.6569640633 17.8769015397 3 1.0372217291 28.2242389826 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.661773251390485 @@ 1 2 -198.641717490377289 @@ 1 3 -198.261459824577997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3202 % Double Excitation Contribution : 99.6798 % ||T1||/||T2|| : 0.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.037021 | | 7 7 | 1 1 | 89 | | -0.037021 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.629822 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.226458 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.629822 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.226458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.011316 Printed all double excitations greater than 0.199680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5042 % Double Excitation Contribution : 98.4958 % ||T1||/||T2|| : 0.1236 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 | | 0.106085 | | 6 6 | 1 1 | 82 | | -0.036786 | | 7 7 | 1 1 | 89 | | -0.036786 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.615227 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.221101 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.615227 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.221101 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.213916 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.213916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.024529 Printed all double excitations greater than 0.198490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3156 % Double Excitation Contribution : 20.6844 % ||T1||/||T2|| : 1.9582 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 | | 0.252710 | | 5 5 | 1 2 | 68 | | -0.822257 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.283586 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.156219 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.154725 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.154725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.178119 Printed all double excitations greater than 0.090960 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= 1.037222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637859 17.357025 2 0.657823 17.900264 3 1.037462 28.230769 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= 1.037462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.637851 17.356818 2 0.657816 17.900077 3 1.037461 28.230740 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.261220919516063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3220 % Double Excitation Contribution : 99.6780 % ||T1||/||T2|| : 0.0568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.037140 | | 7 7 | 1 1 | 89 | | -0.037140 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.629601 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.226589 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.629601 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.226589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9478 Printed all single excitations greater than 0.011349 Printed all double excitations greater than 0.199678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5084 % Double Excitation Contribution : 98.4916 % ||T1||/||T2|| : 0.1238 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 | | 0.106204 | | 6 6 | 1 1 | 82 | | -0.036883 | | 7 7 | 1 1 | 89 | | -0.036883 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.615040 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.221201 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.615040 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.221201 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.214273 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.214273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.024564 Printed all double excitations greater than 0.198486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4131 % Double Excitation Contribution : 20.5869 % ||T1||/||T2|| : 1.9640 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 | | 0.253779 | | 5 5 | 1 2 | 68 | | -0.822483 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.282915 | | 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | 0.156095 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.153953 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.153953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.178228 Printed all double excitations greater than 0.090745 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= 0.657816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649404 17.671184 2 0.668324 18.186033 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= 0.668324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649110 17.663172 2 0.668055 18.178709 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= 0.668055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649117 17.663369 2 0.668062 18.178887 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 -198.630619722404191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3427 % Double Excitation Contribution : 99.6573 % ||T1||/||T2|| : 0.0586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.038400 | | 7 7 | 1 1 | 89 | | -0.038400 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.627113 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.227860 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.627113 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.227860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.011707 Printed all double excitations greater than 0.199657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5635 % Double Excitation Contribution : 98.4365 % ||T1||/||T2|| : 0.1260 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 | | 0.107799 | | 6 6 | 1 1 | 82 | | -0.038040 | | 7 7 | 1 1 | 89 | | -0.038040 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.612923 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.222213 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.612923 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.222213 | | 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.218263 | | 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.218263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.025008 Printed all double excitations greater than 0.198430 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649646 17.677760 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649632 17.677378 Converged root to diff. 0.000014 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.649049863776611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3437 % Double Excitation Contribution : 99.6563 % ||T1||/||T2|| : 0.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.038464 | | 7 7 | 1 1 | 89 | | -0.038464 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.627000 | | 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.227918 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.627000 | | 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.227918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.011725 Printed all double excitations greater than 0.199656 -------------------------- 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= 1.061484 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9815628879 26.7096848690 2 1.0234155874 27.8485547540 3 1.0620880241 28.9008852882 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.317118665812615 @@ 1 2 -198.275265966362525 @@ 1 3 -198.236593529632074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5530 % Double Excitation Contribution (+/-): 0.2837 % / 1.1633 % ||T1||/||T2|| : 8.2527 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 | | 0.255821 | | 3 3 | 1 1 | 47 | | 0.255821 | | 5 5 | 1 2 | 68 | | 0.729275 | | 6 6 | 1 1 | 82 | | 0.380165 | | 7 7 | 1 1 | 89 | | 0.380165 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032861 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026134 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6027 % Double Excitation Contribution (+/-): 0.3744 % / 1.0229 % ||T1||/||T2|| : 8.4004 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 | | 0.481281 | | 2 2 | 1 1 | 40 | | -0.244863 | | 3 3 | 1 1 | 47 | | -0.244863 | | 5 5 | 1 2 | 68 | | 0.551406 | | 5 5 | 2 2 | 69 | | -0.212844 | | 6 6 | 1 1 | 82 | | -0.372254 | | 7 7 | 1 1 | 89 | | -0.372254 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.029571 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.024925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9577 % Double Excitation Contribution (+/-): 0.2375 % / 0.8048 % ||T1||/||T2|| : 9.7439 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 | | -0.337461 | | 3 3 | 1 1 | 47 | | 0.337461 | | 6 6 | 1 1 | 82 | | -0.615908 | | 7 7 | 1 1 | 89 | | 0.615908 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.028209 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023765 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020418 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= 1.062088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981563 26.709697 2 1.023416 27.848566 3 1.062089 28.900911 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.236592599138220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5530 % Double Excitation Contribution (+/-): 0.2837 % / 1.1633 % ||T1||/||T2|| : 8.2527 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 | | 0.255819 | | 3 3 | 1 1 | 47 | | 0.255819 | | 5 5 | 1 2 | 68 | | 0.729279 | | 6 6 | 1 1 | 82 | | 0.380162 | | 7 7 | 1 1 | 89 | | 0.380162 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032861 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026134 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.024058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6027 % Double Excitation Contribution (+/-): 0.3744 % / 1.0229 % ||T1||/||T2|| : 8.4005 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 | | 0.481282 | | 2 2 | 1 1 | 40 | | -0.244865 | | 3 3 | 1 1 | 47 | | -0.244865 | | 5 5 | 1 2 | 68 | | 0.551399 | | 5 5 | 2 2 | 69 | | -0.212843 | | 6 6 | 1 1 | 82 | | -0.372257 | | 7 7 | 1 1 | 89 | | -0.372257 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.029571 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.024925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9577 % Double Excitation Contribution (+/-): 0.2375 % / 0.8048 % ||T1||/||T2|| : 9.7439 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 | | -0.337461 | | 3 3 | 1 1 | 47 | | 0.337461 | | 6 6 | 1 1 | 82 | | -0.615908 | | 7 7 | 1 1 | 89 | | 0.615908 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.028209 | | 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | 0.023765 | | 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.023765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020418 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= 1.023416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981583 26.710243 2 1.023433 27.849034 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.275248336778731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5565 % Double Excitation Contribution (+/-): 0.2833 % / 1.1602 % ||T1||/||T2|| : 8.2631 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 | | 0.256042 | | 3 3 | 1 1 | 47 | | 0.256042 | | 5 5 | 1 2 | 68 | | 0.728750 | | 6 6 | 1 1 | 82 | | 0.380540 | | 7 7 | 1 1 | 89 | | 0.380540 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032801 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026080 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198551 Printed all double excitations greater than 0.024029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.8490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6034 % Double Excitation Contribution (+/-): 0.3739 % / 1.0227 % ||T1||/||T2|| : 8.4026 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 | | 0.481251 | | 2 2 | 1 1 | 40 | | -0.244613 | | 3 3 | 1 1 | 47 | | -0.244613 | | 5 5 | 1 2 | 68 | | 0.552092 | | 5 5 | 2 2 | 69 | | -0.212918 | | 6 6 | 1 1 | 82 | | -0.371916 | | 7 7 | 1 1 | 89 | | -0.371916 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.029579 | | 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.024925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023635 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.981604 26.710810 Converged root to diff. -0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.317077309105144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5609 % Double Excitation Contribution (+/-): 0.2827 % / 1.1564 % ||T1||/||T2|| : 8.2758 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 | | 0.256295 | | 3 3 | 1 1 | 47 | | 0.256295 | | 5 5 | 1 2 | 68 | | 0.728121 | | 6 6 | 1 1 | 82 | | 0.381022 | | 7 7 | 1 1 | 89 | | 0.381022 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.032741 | | 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.026013 | | 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.026013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023992 ******************************************************************************* -------------------------- 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= 1.059774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3106835230 8.4541287114 2 0.9124854706 24.8299927270 3 1.0555598841 28.7232455635 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.987998030740755 @@ 2 2 -198.386196083100543 @@ 2 3 -198.243121669593791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1746 % Double Excitation Contribution : 4.8254 % ||T1||/||T2|| : 4.4411 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 | | 0.954360 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.133409 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056294 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4880 % Double Excitation Contribution : 6.5120 % ||T1||/||T2|| : 3.7890 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 | | 0.934434 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074571 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057094 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.080956 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055927 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.064226 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.065256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.193378 Printed all double excitations greater than 0.051037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4707 % Double Excitation Contribution : 9.5293 % ||T1||/||T2|| : 3.0812 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 | | 0.941640 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.062011 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.198533 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.079726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 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= 1.055560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310687 8.454236 2 0.912482 24.829908 3 1.055559 28.723231 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.243122213326757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1746 % Double Excitation Contribution : 4.8254 % ||T1||/||T2|| : 4.4411 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 | | 0.954361 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.133409 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056294 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4886 % Double Excitation Contribution : 6.5114 % ||T1||/||T2|| : 3.7891 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 | | 0.934440 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074569 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057093 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.080950 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055926 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.064227 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.065239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.193379 Printed all double excitations greater than 0.051035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4738 % Double Excitation Contribution : 9.5262 % ||T1||/||T2|| : 3.0818 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 | | 0.941655 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.061996 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.198498 | | 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.079717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190235 Printed all double excitations greater than 0.061729 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= 0.912482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310857 8.458857 2 0.912481 24.829869 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.386200632908242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2014 % Double Excitation Contribution : 4.7986 % ||T1||/||T2|| : 4.4541 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 | | 0.954535 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.132826 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056130 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5627 % Double Excitation Contribution : 6.4373 % ||T1||/||T2|| : 3.8124 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 | | 0.934936 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073864 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056479 | | 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.080552 | | 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.055780 | | 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.063806 | | 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.064575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.193456 Printed all double excitations greater than 0.050743 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311511 8.476658 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311511 8.476644 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 -198.987170617165617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2944 % Double Excitation Contribution : 4.7056 % ||T1||/||T2|| : 4.5001 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 | | 0.955135 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.130788 | | 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.055544 | | 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.050523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043385 ******************************************************************************* -------------------------- 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= 1.031470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2540924419 6.9142070611 2 0.8886625427 24.1817378834 3 1.0277840484 27.9674266269 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.044589111827150 @@ 2 2 -198.410019010981756 @@ 2 3 -198.270897505281226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2304 % / 1.0662 % ||T1||/||T2|| : 8.7249 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 | | 0.967804 | | 5 6 | 2 1 | 53 | | -0.209678 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.053950 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026496 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0914 % Double Excitation Contribution (+/-): 0.4547 % / 1.4540 % ||T1||/||T2|| : 7.1689 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 | | -0.260703 | | 5 6 | 1 1 | 52 | | 0.198284 | | 5 6 | 2 1 | 53 | | 0.926544 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028806 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037618 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040395 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.031168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6157 % Double Excitation Contribution (+/-): 0.9286 % / 2.4558 % ||T1||/||T2|| : 5.3430 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 | | 0.937141 | | 5 6 | 2 1 | 53 | | 0.211478 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.067692 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.103631 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.041797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036793 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= 1.027784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254092 6.914189 2 0.888654 24.181502 3 1.027783 27.967391 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.270898817914912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2304 % / 1.0662 % ||T1||/||T2|| : 8.7249 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 | | 0.967806 | | 5 6 | 2 1 | 53 | | -0.209673 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.053950 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026497 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.033064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0914 % Double Excitation Contribution (+/-): 0.4546 % / 1.4539 % ||T1||/||T2|| : 7.1691 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 | | -0.260695 | | 5 6 | 1 1 | 52 | | 0.198271 | | 5 6 | 2 1 | 53 | | 0.926550 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028806 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037616 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040393 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.031168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6167 % Double Excitation Contribution (+/-): 0.9283 % / 2.4551 % ||T1||/||T2|| : 5.3438 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 | | 0.937143 | | 5 6 | 2 1 | 53 | | 0.211495 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.067680 | | 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.103615 | | 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.041792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036788 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= 0.888654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254238 6.918161 2 0.888648 24.181343 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.410033523844277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7102 % Double Excitation Contribution (+/-): 0.2296 % / 1.0603 % ||T1||/||T2|| : 8.7481 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 | | 0.967882 | | 5 6 | 2 1 | 53 | | -0.209487 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.053719 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026430 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.032939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1122 % Double Excitation Contribution (+/-): 0.4497 % / 1.4382 % ||T1||/||T2|| : 7.2091 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 | | -0.260464 | | 5 6 | 2 1 | 53 | | 0.926830 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028507 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037412 | | 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.040195 | | 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.030968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027480 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254848 6.934766 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254848 6.934766 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 -199.043833572274963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7360 % Double Excitation Contribution (+/-): 0.2267 % / 1.0374 % ||T1||/||T2|| : 8.8380 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 | | 0.968168 | | 5 6 | 2 1 | 53 | | -0.208807 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.052768 | | 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026157 | | 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.032488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 ******************************************************************************* -------------------------- 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= 1.059774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3106835230 8.4541287114 2 0.9124854706 24.8299927270 3 1.0555598841 28.7232455635 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.987998030740755 @@ 3 2 -198.386196083100572 @@ 3 3 -198.243121669593791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1746 % Double Excitation Contribution : 4.8254 % ||T1||/||T2|| : 4.4411 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 | | 0.954360 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050733 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.133409 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4880 % Double Excitation Contribution : 6.5120 % ||T1||/||T2|| : 3.7890 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 | | 0.934434 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057094 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074571 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.080956 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055927 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.065256 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.064226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.193378 Printed all double excitations greater than 0.051037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4707 % Double Excitation Contribution : 9.5293 % ||T1||/||T2|| : 3.0812 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 | | 0.941640 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.062011 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.198533 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.079726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190232 Printed all double excitations greater than 0.061739 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= 1.055560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310687 8.454236 2 0.912482 24.829908 3 1.055559 28.723231 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.243122213326757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1746 % Double Excitation Contribution : 4.8254 % ||T1||/||T2|| : 4.4411 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 | | 0.954361 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050733 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.133409 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195115 Printed all double excitations greater than 0.043934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4886 % Double Excitation Contribution : 6.5114 % ||T1||/||T2|| : 3.7891 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 | | 0.934440 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057093 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074569 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.080950 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055926 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.065239 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.064227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.193379 Printed all double excitations greater than 0.051035 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4738 % Double Excitation Contribution : 9.5262 % ||T1||/||T2|| : 3.0818 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 | | 0.941655 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.061996 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.198498 | | 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.079717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.190235 Printed all double excitations greater than 0.061729 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= 0.912482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310857 8.458857 2 0.912481 24.829869 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.386200632908242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2014 % Double Excitation Contribution : 4.7986 % ||T1||/||T2|| : 4.4541 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 | | 0.954535 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050688 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.132826 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5627 % Double Excitation Contribution : 6.4373 % ||T1||/||T2|| : 3.8124 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 | | 0.934936 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056479 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073864 | | 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.080552 | | 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.055780 | | 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.064575 | | 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.063806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.193456 Printed all double excitations greater than 0.050743 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311511 8.476658 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311511 8.476644 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 -198.987170617165617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2944 % Double Excitation Contribution : 4.7056 % ||T1||/||T2|| : 4.5001 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 | | 0.955135 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.050523 | | 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.130788 | | 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.055544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043385 ******************************************************************************* -------------------------- 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= 1.031470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2540924419 6.9142070611 2 0.8886625427 24.1817378834 3 1.0277840484 27.9674266269 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.044589111827150 @@ 3 2 -198.410019010981756 @@ 3 3 -198.270897505281226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2304 % / 1.0662 % ||T1||/||T2|| : 8.7249 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 | | 0.967804 | | 5 7 | 2 1 | 56 | | -0.209678 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.053950 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033064 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0914 % Double Excitation Contribution (+/-): 0.4547 % / 1.4540 % ||T1||/||T2|| : 7.1689 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 | | -0.260703 | | 5 7 | 1 1 | 55 | | 0.198284 | | 5 7 | 2 1 | 56 | | 0.926544 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028806 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037618 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040395 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.031168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027631 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6157 % Double Excitation Contribution (+/-): 0.9286 % / 2.4558 % ||T1||/||T2|| : 5.3430 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 | | 0.937141 | | 5 7 | 2 1 | 56 | | 0.211478 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.067692 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.103631 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.041797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036793 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= 1.027784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254092 6.914189 2 0.888654 24.181502 3 1.027783 27.967391 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.270898817914940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7034 % Double Excitation Contribution (+/-): 0.2304 % / 1.0662 % ||T1||/||T2|| : 8.7249 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 | | 0.967806 | | 5 7 | 2 1 | 56 | | -0.209673 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.053950 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.033064 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022774 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0914 % Double Excitation Contribution (+/-): 0.4546 % / 1.4539 % ||T1||/||T2|| : 7.1691 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 | | -0.260695 | | 5 7 | 1 1 | 55 | | 0.198271 | | 5 7 | 2 1 | 56 | | 0.926550 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028806 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037616 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040393 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.031168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6167 % Double Excitation Contribution (+/-): 0.9283 % / 2.4551 % ||T1||/||T2|| : 5.3438 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 | | 0.937143 | | 5 7 | 2 1 | 56 | | 0.211495 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.067680 | | 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.103615 | | 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.041792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.196588 Printed all double excitations greater than 0.036788 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= 0.888654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254238 6.918161 2 0.888648 24.181343 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.410033523844277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7102 % Double Excitation Contribution (+/-): 0.2296 % / 1.0603 % ||T1||/||T2|| : 8.7481 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 | | 0.967882 | | 5 7 | 2 1 | 56 | | -0.209487 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.053719 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.032939 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198706 Printed all double excitations greater than 0.022714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.1813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1122 % Double Excitation Contribution (+/-): 0.4497 % / 1.4382 % ||T1||/||T2|| : 7.2091 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 | | -0.260464 | | 5 7 | 2 1 | 56 | | 0.926830 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028507 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037412 | | 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.040195 | | 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.030968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027480 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254848 6.934766 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.254848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.254848 6.934766 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 -199.043833572274991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7360 % Double Excitation Contribution (+/-): 0.2267 % / 1.0374 % ||T1||/||T2|| : 8.8380 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 | | 0.968168 | | 5 7 | 2 1 | 56 | | -0.208807 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.052768 | | 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.032488 | | 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 ******************************************************************************* -------------------------- 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= 1.097601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6358161595 17.3014378034 2 1.0936273166 29.7591130936 3 1.0970210361 29.8514609003 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.662865394207330 @@ 4 2 -198.205054237150307 @@ 4 3 -198.201660517598384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1706 % Double Excitation Contribution : 99.8294 % ||T1||/||T2|| : 0.0413 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 | | -0.027017 | | 7 6 | 1 1 | 30 | | -0.027017 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922457 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.275711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.008260 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3291 % Double Excitation Contribution : 3.6709 % ||T1||/||T2|| : 5.1226 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 | | 0.264342 | | 3 2 | 1 1 | 10 | | -0.264342 | | 6 7 | 1 1 | 37 | | 0.640881 | | 7 6 | 1 1 | 30 | | -0.640881 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053905 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9482 % Double Excitation Contribution : 5.0518 % ||T1||/||T2|| : 4.3353 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 | | 0.252541 | | 3 2 | 1 1 | 10 | | 0.252541 | | 6 7 | 1 1 | 37 | | 0.640409 | | 7 6 | 1 1 | 30 | | 0.640409 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.084920 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054419 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.054419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044953 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= 1.097021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635836 17.301980 2 1.093627 29.759096 3 1.097021 29.851450 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.201660900310372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1706 % Double Excitation Contribution : 99.8294 % ||T1||/||T2|| : 0.0413 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 | | -0.027017 | | 7 6 | 1 1 | 30 | | -0.027017 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922457 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.275711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.008260 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3291 % Double Excitation Contribution : 3.6709 % ||T1||/||T2|| : 5.1226 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 | | 0.264342 | | 3 2 | 1 1 | 10 | | -0.264342 | | 6 7 | 1 1 | 37 | | 0.640881 | | 7 6 | 1 1 | 30 | | -0.640881 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053905 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9482 % Double Excitation Contribution : 5.0518 % ||T1||/||T2|| : 4.3353 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 | | 0.252541 | | 3 2 | 1 1 | 10 | | 0.252541 | | 6 7 | 1 1 | 37 | | 0.640409 | | 7 6 | 1 1 | 30 | | 0.640409 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.084920 | | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.054419 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.054419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194883 Printed all double excitations greater than 0.044953 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= 1.093627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.635953 17.305149 2 1.093623 29.758998 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.205058483125612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1707 % Double Excitation Contribution : 99.8293 % ||T1||/||T2|| : 0.0413 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 | | -0.027026 | | 7 6 | 1 1 | 30 | | -0.027026 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.922431 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.275777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.008262 Printed all double excitations greater than 0.199829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.7590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3291 % Double Excitation Contribution : 3.6709 % ||T1||/||T2|| : 5.1226 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 | | 0.264342 | | 3 2 | 1 1 | 10 | | -0.264342 | | 6 7 | 1 1 | 37 | | 0.640881 | | 7 6 | 1 1 | 30 | | -0.640881 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.053905 | | 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.053905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038319 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.635953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.650010 17.687666 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.650010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649620 17.677072 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649631 17.677367 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 -198.649050247357849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1844 % Double Excitation Contribution : 99.8156 % ||T1||/||T2|| : 0.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.028170 | | 7 6 | 1 1 | 30 | | -0.028170 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.918562 | | 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.286027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.008588 Printed all double excitations greater than 0.199816 ******************************************************************************* -------------------------- 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= 1.093607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6048466084 16.4587134499 2 1.0621061328 28.9013780510 3 1.0923723401 29.7249634472 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.693834945294128 @@ 4 2 -198.236575420931842 @@ 4 3 -198.206309213604413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6015 % Double Excitation Contribution (+/-): 0.1643 % / 99.2342 % ||T1||/||T2|| : 0.0778 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 | | 0.051000 | | 7 6 | 1 1 | 30 | | -0.051000 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.937521 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.208373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.015511 Printed all double excitations greater than 0.199398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9562 % Double Excitation Contribution (+/-): 0.2378 % / 0.8059 % ||T1||/||T2|| : 9.7369 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 | | 0.337489 | | 3 2 | 1 1 | 10 | | 0.337489 | | 6 7 | 1 1 | 37 | | 0.615886 | | 7 6 | 1 1 | 30 | | 0.615886 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023786 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.3026 % / 1.7634 % ||T1||/||T2|| : 6.8850 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 | | -0.288790 | | 3 2 | 1 1 | 10 | | 0.288790 | | 6 7 | 1 1 | 37 | | -0.636539 | | 7 6 | 1 1 | 30 | | 0.636539 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.080383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 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= 1.092372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.604894 16.459997 2 1.062104 28.901325 3 1.092370 29.724909 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.206311228786262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6016 % Double Excitation Contribution (+/-): 0.1643 % / 99.2341 % ||T1||/||T2|| : 0.0778 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 | | 0.051005 | | 7 6 | 1 1 | 30 | | -0.051005 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.937520 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.208373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.015513 Printed all double excitations greater than 0.199397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9562 % Double Excitation Contribution (+/-): 0.2378 % / 0.8059 % ||T1||/||T2|| : 9.7369 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 | | 0.337489 | | 3 2 | 1 1 | 10 | | 0.337489 | | 6 7 | 1 1 | 37 | | 0.615886 | | 7 6 | 1 1 | 30 | | 0.615886 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023786 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198954 Printed all double excitations greater than 0.020433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9340 % Double Excitation Contribution (+/-): 0.3026 % / 1.7634 % ||T1||/||T2|| : 6.8850 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 | | -0.288790 | | 3 2 | 1 1 | 10 | | 0.288790 | | 6 7 | 1 1 | 37 | | -0.636539 | | 7 6 | 1 1 | 30 | | 0.636539 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.080382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197923 Printed all double excitations greater than 0.028747 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= 1.062104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606044 16.491300 2 1.062088 28.900891 Converged root to diff. 0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.236593306263956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6060 % Double Excitation Contribution (+/-): 0.1643 % / 99.2297 % ||T1||/||T2|| : 0.0781 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 | | 0.051212 | | 7 6 | 1 1 | 30 | | -0.051212 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.937189 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.209431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.015569 Printed all double excitations greater than 0.199393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.9009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9574 % Double Excitation Contribution (+/-): 0.2375 % / 0.8051 % ||T1||/||T2|| : 9.7426 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 | | 0.337463 | | 3 2 | 1 1 | 10 | | 0.337463 | | 6 7 | 1 1 | 37 | | 0.615906 | | 7 6 | 1 1 | 30 | | 0.615906 | +-----------------------------------------------------------------------------+ | 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.023768 | | 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020421 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.621340 16.907526 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.621340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620879 16.894989 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.620879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.620893 16.895365 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 -198.677788301364330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6589 % Double Excitation Contribution (+/-): 0.1639 % / 99.1773 % ||T1||/||T2|| : 0.0814 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 | | 0.053604 | | 7 6 | 1 1 | 30 | | -0.053604 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.933224 | | 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.221997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.016234 Printed all double excitations greater than 0.199340 ******************************************************************************* -------------------------- 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= 1.038487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7066675965 19.2294034759 2 0.9509814415 25.8775213799 3 1.0325808685 28.0979547408 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.592013957263561 @@ 5 2 -198.347700112267518 @@ 5 3 -198.266100685210802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3598 % Double Excitation Contribution : 4.6402 % ||T1||/||T2|| : 4.5333 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 | | 0.210827 | | 3 7 | 1 1 | 90 | | 0.210827 | | 5 1 | 1 3 | 29 | | 0.912376 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.116052 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2648 % Double Excitation Contribution : 5.7352 % ||T1||/||T2|| : 4.0541 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 | | 0.682464 | | 3 7 | 1 1 | 90 | | -0.682464 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.068735 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.068735 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.069484 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.069484 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.064020 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.064020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194180 Printed all double excitations greater than 0.047897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4890 % Double Excitation Contribution : 12.5110 % ||T1||/||T2|| : 2.6444 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 | | 0.583242 | | 3 7 | 1 1 | 90 | | 0.583242 | | 5 1 | 1 3 | 29 | | -0.267738 | | 5 1 | 2 3 | 30 | | -0.277560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.073957 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.073957 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.078876 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.156325 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.156325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.187071 Printed all double excitations greater than 0.070742 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= 1.032581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706687 19.229921 2 0.950983 25.877555 3 1.032595 28.098329 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.266086943691249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3608 % Double Excitation Contribution : 4.6392 % ||T1||/||T2|| : 4.5338 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 | | 0.210860 | | 3 7 | 1 1 | 90 | | 0.210860 | | 5 1 | 1 3 | 29 | | 0.912366 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.116038 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195306 Printed all double excitations greater than 0.043078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2673 % Double Excitation Contribution : 5.7327 % ||T1||/||T2|| : 4.0551 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 | | 0.682474 | | 3 7 | 1 1 | 90 | | -0.682474 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.068719 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.068719 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.069465 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.069465 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.063993 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.063993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194183 Printed all double excitations greater than 0.047886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5288 % Double Excitation Contribution : 12.4712 % ||T1||/||T2|| : 2.6492 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 | | 0.583382 | | 3 7 | 1 1 | 90 | | 0.583382 | | 5 1 | 1 3 | 29 | | -0.267778 | | 5 1 | 2 3 | 30 | | -0.277724 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.073962 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.073962 | | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.078786 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.155813 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.155813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.187114 Printed all double excitations greater than 0.070629 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= 0.950983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.706931 19.236581 2 0.950974 25.877318 Converged root to diff. 0.000009 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.347707574790917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3731 % Double Excitation Contribution : 4.6269 % ||T1||/||T2|| : 4.5401 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 | | 0.211337 | | 3 7 | 1 1 | 90 | | 0.211337 | | 5 1 | 1 3 | 29 | | 0.912202 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.115861 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.195318 Printed all double excitations greater than 0.043021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3662 % Double Excitation Contribution : 5.6338 % ||T1||/||T2|| : 4.0927 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 | | 0.682843 | | 3 7 | 1 1 | 90 | | -0.682843 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.068548 | | 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.068548 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.069270 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.069270 | | 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.061435 | | 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.061435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.194285 Printed all double excitations greater than 0.047471 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.706931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707607 19.254961 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.707607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.707605 19.254918 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.591076324258381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4067 % Double Excitation Contribution : 4.5933 % ||T1||/||T2|| : 4.5575 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 | | 0.212649 | | 3 7 | 1 1 | 90 | | 0.212649 | | 5 1 | 1 3 | 29 | | 0.911740 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.115372 | | 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042864 ******************************************************************************* -------------------------- 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= 0.905979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4887452570 13.2994349703 2 0.7676223609 20.8880669894 3 0.7712637802 20.9871550508 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.809936296671196 @@ 5 2 -198.531059192863353 @@ 5 3 -198.527417773497945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.1436 % / 0.5602 % ||T1||/||T2|| : 11.8781 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 | | 0.964489 | | 5 1 | 2 3 | 30 | | -0.232779 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004141 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009471 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011852 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007768 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004273 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004517 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008294 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008294 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004150 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013273 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006045 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005761 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005761 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016210 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008839 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006269 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007936 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007936 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012940 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007078 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004001 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004001 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010175 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007231 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007304 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004157 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010259 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005998 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003987 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005359 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007108 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008937 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003648 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004317 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005936 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005936 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003987 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005359 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004319 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007108 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008937 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003648 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004317 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003558 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005514 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003375 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007680 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004387 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004617 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003461 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004254 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003543 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004387 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004617 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003461 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004254 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003543 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008225 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003693 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005213 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003570 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004572 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004571 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003669 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003488 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009715 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012641 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003693 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005213 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003570 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004572 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004571 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003669 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003488 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009715 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012641 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009196 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003888 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004394 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003937 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010419 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006140 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003719 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003359 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007891 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005317 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006659 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007552 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004942 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003810 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003830 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003830 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009196 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003888 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004394 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003937 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010419 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006140 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003719 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003359 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007891 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005317 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006659 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007552 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004942 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003830 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003810 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8524 % Double Excitation Contribution (+/-): 0.1725 % / 96.9751 % ||T1||/||T2|| : 0.1714 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 | | -0.115808 | | 3 7 | 1 1 | 90 | | 0.115808 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.671139 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.671139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.033778 Printed all double excitations greater than 0.197127 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7501 % Double Excitation Contribution (+/-): 0.1692 % / 95.0807 % ||T1||/||T2|| : 0.2233 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 | | -0.145478 | | 3 7 | 1 1 | 90 | | -0.145478 | | 5 1 | 1 3 | 29 | | -0.050716 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.664340 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.664340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.043590 Printed all double excitations greater than 0.195192 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= 0.771264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488923 13.304266 2 0.770527 20.967101 3 0.774134 21.065248 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= 0.774134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488920 13.304198 2 0.770468 20.965514 3 0.774077 21.063707 Converged root to diff. 0.000057 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.524604537073941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2981 % Double Excitation Contribution (+/-): 0.1433 % / 0.5586 % ||T1||/||T2|| : 11.8941 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 | | 0.964506 | | 5 1 | 2 3 | 30 | | -0.232739 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004139 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009456 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011831 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007765 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004270 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004513 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008285 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008285 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004145 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013264 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006040 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005755 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005755 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016161 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008826 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006267 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007917 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007917 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012924 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007066 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003994 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003994 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010163 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007229 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007302 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004156 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010246 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005992 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003978 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005354 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007088 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008912 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003640 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004309 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005934 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005934 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003978 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005354 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004315 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007088 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008912 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003640 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004309 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003554 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005513 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003377 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007670 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004386 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004616 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003454 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004249 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003546 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004386 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004616 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003454 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004249 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003546 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008219 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003683 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005204 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003571 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004575 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004569 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003667 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003487 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009697 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012625 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003683 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005204 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003571 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004575 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004569 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003667 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003487 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009697 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012625 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009173 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003882 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004388 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003934 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010393 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006123 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003714 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003358 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007808 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005286 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006643 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007544 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004938 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003795 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003820 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003820 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009173 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003882 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004388 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003934 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010393 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006123 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003714 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003358 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007808 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005286 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006643 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007544 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004938 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003820 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003795 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9710 % Double Excitation Contribution (+/-): 0.1726 % / 96.8564 % ||T1||/||T2|| : 0.1750 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 | | -0.118344 | | 3 7 | 1 1 | 90 | | 0.118344 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.670674 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.670674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.034473 Printed all double excitations greater than 0.197007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9836 % Double Excitation Contribution (+/-): 0.1697 % / 94.8468 % ||T1||/||T2|| : 0.2290 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 | | -0.149406 | | 3 7 | 1 1 | 90 | | -0.149406 | | 5 1 | 1 3 | 29 | | -0.050575 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.663465 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.663465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.044648 Printed all double excitations greater than 0.194953 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= 0.770468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488923 13.304284 2 0.770543 20.967541 Converged root to diff. -0.000075 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.528138567769247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2981 % Double Excitation Contribution (+/-): 0.1433 % / 0.5586 % ||T1||/||T2|| : 11.8941 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 | | 0.964506 | | 5 1 | 2 3 | 30 | | -0.232739 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004139 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009456 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011831 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007765 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004270 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004513 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008285 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008285 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004145 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013264 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006040 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005755 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005755 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016161 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008826 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006267 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007917 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007917 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012924 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007066 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003994 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003994 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010163 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007229 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007302 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004156 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010246 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005992 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003978 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005354 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007088 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008912 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003640 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004309 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005934 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005934 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003978 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005354 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004315 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007088 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008912 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003640 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004309 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003554 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005513 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003377 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007670 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004386 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004616 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003454 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004249 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003546 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004386 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004616 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003454 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004249 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003546 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008219 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003683 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005204 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003571 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004575 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004569 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003667 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003487 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009697 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012625 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003683 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005204 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003571 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004575 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004569 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003667 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003487 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009697 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012625 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009173 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003882 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004388 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003934 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010393 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006123 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003714 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003358 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007808 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005286 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006643 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007544 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004938 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003795 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003820 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003820 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009173 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003882 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004388 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003934 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010393 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006123 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003714 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003358 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007808 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005286 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006643 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007544 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004938 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003820 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003795 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9710 % Double Excitation Contribution (+/-): 0.1726 % / 96.8564 % ||T1||/||T2|| : 0.1750 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 | | -0.118344 | | 3 7 | 1 1 | 90 | | 0.118344 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.670674 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.670674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.034473 Printed all double excitations greater than 0.197007 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489272 13.313758 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489271 13.313751 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 -198.809410197717199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3018 % Double Excitation Contribution (+/-): 0.1428 % / 0.5554 % ||T1||/||T2|| : 11.9262 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 | | 0.964539 | | 5 1 | 2 3 | 30 | | -0.232650 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004136 | | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | -0.009423 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011790 | | 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007759 | | 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.004265 | | 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004505 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008269 | | 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008269 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | 0.004135 | | 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.013244 | | 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006027 | | 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005743 | | 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005743 | | 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016056 | | 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.008800 | | 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006261 | | 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007881 | | 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007881 | | 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012888 | | 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007044 | | 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003982 | | 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003982 | | 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010140 | | 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.007224 | | 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.007295 | | 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.004155 | | 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010217 | | 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005982 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.003961 | | 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | 0.005344 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007050 | | 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008869 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003627 | | 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004296 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | -0.003670 | | 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | 0.005931 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | -0.003670 | | 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | 0.005931 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.003961 | | 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | 0.005344 | | 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | -0.004307 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007050 | | 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008869 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003627 | | 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004296 | | 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003544 | | 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005510 | | 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003378 | | 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | -0.007643 | | 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004386 | | 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | -0.004614 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003442 | | 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004242 | | 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003550 | | 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004386 | | 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | -0.004614 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003442 | | 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004242 | | 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003550 | | 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | 0.008211 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003666 | | 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005189 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003570 | | 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004579 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004566 | | 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003663 | | 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003485 | | 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009661 | | 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012595 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003666 | | 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005189 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003570 | | 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004579 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004566 | | 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003663 | | 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003485 | | 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009661 | | 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012595 | | 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009113 | | 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.003864 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004378 | | 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003929 | | 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010328 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006091 | | 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003699 | | 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | 0.003356 | | 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.007700 | | 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005229 | | 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006612 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007528 | | 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004929 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.003750 | | 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003799 | | 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003799 | | 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009113 | | 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.003864 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004378 | | 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003929 | | 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010328 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006091 | | 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003699 | | 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | 0.003356 | | 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.007700 | | 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005229 | | 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006612 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007528 | | 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004929 | | 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003799 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.003750 | | 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.003342 ******************************************************************************* -------------------------- 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= 1.025611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5191860660 14.1277715183 2 0.8233834440 22.4054032474 3 0.9961486558 27.1065838041 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.779495487722244 @@ 6 2 -198.475298109695103 @@ 6 3 -198.302532897885641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4654 % Double Excitation Contribution : 11.5346 % ||T1||/||T2|| : 2.7694 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 | | 0.919925 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.259028 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075312 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.084779 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.078344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.188112 Printed all double excitations greater than 0.067925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7143 % Double Excitation Contribution : 5.2857 % ||T1||/||T2|| : 4.2331 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 | | 0.963705 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.097981 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.049162 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.050599 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060346 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.054890 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.046080 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194643 Printed all double excitations greater than 0.045981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7155 % Double Excitation Contribution : 82.2845 % ||T1||/||T2|| : 0.4640 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 | | 0.338588 | | 5 2 | 1 1 | 22 | | 0.210998 | | 5 2 | 2 1 | 23 | | -0.114514 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.844323 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.191195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.084180 Printed all double excitations greater than 0.181422 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= 0.996149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519248 14.129463 2 0.823351 22.404520 3 0.996864 27.126043 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= 0.996864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519247 14.129427 2 0.823352 22.404559 3 0.996847 27.125577 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.301834911379018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4929 % Double Excitation Contribution : 11.5071 % ||T1||/||T2|| : 2.7731 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 | | 0.920078 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.258603 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075287 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.084702 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.078276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.188141 Printed all double excitations greater than 0.067844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7240 % Double Excitation Contribution : 5.2760 % ||T1||/||T2|| : 4.2372 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 | | 0.963756 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.097867 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.049083 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.050571 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.060270 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.054812 | | 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.046007 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.061953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2433 % Double Excitation Contribution : 81.7567 % ||T1||/||T2|| : 0.4724 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 | | 0.346223 | | 5 2 | 1 1 | 22 | | 0.210027 | | 5 2 | 2 1 | 23 | | -0.116274 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841400 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.191238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.085424 Printed all double excitations greater than 0.180839 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= 0.823352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519610 14.139295 2 0.823192 22.400181 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= 0.823192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519610 14.139303 2 0.823191 22.400173 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.475490320116023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6494 % Double Excitation Contribution : 11.3506 % ||T1||/||T2|| : 2.7947 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 | | 0.920944 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.256180 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075167 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.084282 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.077841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188308 Printed all double excitations greater than 0.067381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7798 % Double Excitation Contribution : 5.2202 % ||T1||/||T2|| : 4.2610 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 | | 0.964026 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.097163 | | 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.048576 | | 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.050392 | | 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059872 | | 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.054402 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.061574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045696 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520197 14.155285 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520196 14.155259 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.778485335810245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8906 % Double Excitation Contribution : 11.1094 % ||T1||/||T2|| : 2.8287 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 | | 0.922271 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.252397 | | 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074961 | | 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.083595 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.077227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.188564 Printed all double excitations greater than 0.066662 ******************************************************************************* -------------------------- 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= 1.012598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832436988 13.1497299538 2 0.8028957657 21.8479051599 3 0.9266093868 25.2143240364 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.815437854965694 @@ 6 2 -198.495785788059152 @@ 6 3 -198.372072166931360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7796 % Double Excitation Contribution (+/-): 0.2141 % / 2.0063 % ||T1||/||T2|| : 6.6360 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 | | 0.963751 | | 5 2 | 2 1 | 23 | | -0.204951 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.099998 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.039495 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.037046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2908 % Double Excitation Contribution (+/-): 0.4803 % / 1.2288 % ||T1||/||T2|| : 7.5834 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 | | 0.977997 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048764 | | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.026343 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041448 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029391 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0262 % Double Excitation Contribution (+/-): 2.7643 % / 79.2095 % ||T1||/||T2|| : 0.4689 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 | | 0.287943 | | 5 2 | 1 1 | 22 | | 0.272675 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.833101 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.182825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.084915 Printed all double excitations greater than 0.181079 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= 0.926609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483367 13.153092 2 0.802805 21.845446 3 0.929073 25.281361 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= 0.929073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483367 13.153074 2 0.802814 21.845671 3 0.929007 25.279567 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.369674527296809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7948 % Double Excitation Contribution (+/-): 0.2137 % / 1.9915 % ||T1||/||T2|| : 6.6594 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 | | 0.963855 | | 5 2 | 2 1 | 23 | | -0.204826 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.099435 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.039379 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3023 % Double Excitation Contribution (+/-): 0.4774 % / 1.2202 % ||T1||/||T2|| : 7.6095 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 | | 0.978069 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048607 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041286 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029278 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4446 % Double Excitation Contribution (+/-): 2.7506 % / 78.8048 % ||T1||/||T2|| : 0.4756 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 | | 0.296628 | | 5 2 | 1 1 | 22 | | 0.270820 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.830647 | | 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.182819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.085894 Printed all double excitations greater than 0.180616 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= 0.802814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483544 13.157908 2 0.802695 21.842429 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= 0.802695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483544 13.157906 2 0.802694 21.842419 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.495987385148567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8164 % Double Excitation Contribution (+/-): 0.2132 % / 1.9704 % ||T1||/||T2|| : 6.6930 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 | | 0.964005 | | 5 2 | 2 1 | 23 | | -0.204638 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.098629 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.039233 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3181 % Double Excitation Contribution (+/-): 0.4734 % / 1.2085 % ||T1||/||T2|| : 7.6457 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 | | 0.978151 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.048387 | | 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.041072 | | 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029131 | | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025938 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483973 13.169579 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483973 13.169585 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 -198.814708189744380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8645 % Double Excitation Contribution (+/-): 0.2119 % / 1.9235 % ||T1||/||T2|| : 6.7696 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 | | 0.964336 | | 5 2 | 2 1 | 23 | | -0.204227 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.096829 | | 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038875 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.036408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029227 ******************************************************************************* -------------------------- 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= 1.025611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5191860660 14.1277715183 2 0.8233834440 22.4054032474 3 0.9961486558 27.1065838041 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.779495487722244 @@ 7 2 -198.475298109695132 @@ 7 3 -198.302532897885669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4654 % Double Excitation Contribution : 11.5346 % ||T1||/||T2|| : 2.7694 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 | | 0.919925 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.259028 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075312 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.084779 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.078344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.188112 Printed all double excitations greater than 0.067925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7143 % Double Excitation Contribution : 5.2857 % ||T1||/||T2|| : 4.2331 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 | | 0.963705 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.097981 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.049162 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.050599 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060346 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062020 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.046080 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.054890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194643 Printed all double excitations greater than 0.045981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7155 % Double Excitation Contribution : 82.2845 % ||T1||/||T2|| : 0.4640 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 | | 0.338588 | | 5 3 | 1 1 | 25 | | 0.210998 | | 5 3 | 2 1 | 26 | | -0.114514 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.844323 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.191195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.084180 Printed all double excitations greater than 0.181422 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= 0.996149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519248 14.129463 2 0.823351 22.404520 3 0.996864 27.126043 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= 0.996864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519247 14.129427 2 0.823352 22.404559 3 0.996847 27.125577 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.301834911379018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4929 % Double Excitation Contribution : 11.5071 % ||T1||/||T2|| : 2.7731 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 | | 0.920078 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.258603 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075287 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.084702 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.078276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.188141 Printed all double excitations greater than 0.067844 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7240 % Double Excitation Contribution : 5.2760 % ||T1||/||T2|| : 4.2372 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 | | 0.963756 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.097867 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.049083 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.050571 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.060270 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.061953 | | 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.046007 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.054812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.194653 Printed all double excitations greater than 0.045939 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2433 % Double Excitation Contribution : 81.7567 % ||T1||/||T2|| : 0.4724 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 | | 0.346223 | | 5 3 | 1 1 | 25 | | 0.210027 | | 5 3 | 2 1 | 26 | | -0.116274 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841400 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.191238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.085424 Printed all double excitations greater than 0.180839 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= 0.823352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519610 14.139295 2 0.823192 22.400181 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= 0.823192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.519610 14.139303 2 0.823191 22.400173 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.475490320116052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6494 % Double Excitation Contribution : 11.3506 % ||T1||/||T2|| : 2.7947 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 | | 0.920944 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.256180 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075167 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.084282 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.077841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188308 Printed all double excitations greater than 0.067381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7798 % Double Excitation Contribution : 5.2202 % ||T1||/||T2|| : 4.2610 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 | | 0.964026 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.097163 | | 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.048576 | | 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.050392 | | 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059872 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.061574 | | 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.054402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.194710 Printed all double excitations greater than 0.045696 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.519610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520197 14.155285 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.520197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.520196 14.155259 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.778485335810245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8906 % Double Excitation Contribution : 11.1094 % ||T1||/||T2|| : 2.8287 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 | | 0.922271 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.252397 | | 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074961 | | 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.083595 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.077227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.188564 Printed all double excitations greater than 0.066662 ******************************************************************************* -------------------------- 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= 1.012598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832436988 13.1497299538 2 0.8028957657 21.8479051599 3 0.9266093868 25.2143240364 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.815437854965694 @@ 7 2 -198.495785788059180 @@ 7 3 -198.372072166931389 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7796 % Double Excitation Contribution (+/-): 0.2141 % / 2.0063 % ||T1||/||T2|| : 6.6360 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 | | 0.963751 | | 5 3 | 2 1 | 26 | | -0.204951 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.099998 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.039495 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.037046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197767 Printed all double excitations greater than 0.029802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2908 % Double Excitation Contribution (+/-): 0.4803 % / 1.2288 % ||T1||/||T2|| : 7.5834 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 | | 0.977997 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048764 | | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.026343 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041448 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026826 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198283 Printed all double excitations greater than 0.026147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0262 % Double Excitation Contribution (+/-): 2.7643 % / 79.2095 % ||T1||/||T2|| : 0.4689 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 | | 0.287943 | | 5 3 | 1 1 | 25 | | 0.272675 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.833101 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.182825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.084915 Printed all double excitations greater than 0.181079 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= 0.926609 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483367 13.153092 2 0.802805 21.845446 3 0.929073 25.281361 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= 0.929073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483367 13.153074 2 0.802814 21.845671 3 0.929007 25.279567 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.369674527296809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7948 % Double Excitation Contribution (+/-): 0.2137 % / 1.9915 % ||T1||/||T2|| : 6.6594 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 | | 0.963855 | | 5 3 | 2 1 | 26 | | -0.204826 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.099435 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.039379 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197783 Printed all double excitations greater than 0.029700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3023 % Double Excitation Contribution (+/-): 0.4774 % / 1.2202 % ||T1||/||T2|| : 7.6095 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 | | 0.978069 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048607 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041286 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026730 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4446 % Double Excitation Contribution (+/-): 2.7506 % / 78.8048 % ||T1||/||T2|| : 0.4756 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 | | 0.296628 | | 5 3 | 1 1 | 25 | | 0.270820 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.830647 | | 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.182819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.085894 Printed all double excitations greater than 0.180616 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= 0.802814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483544 13.157908 2 0.802695 21.842429 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= 0.802695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483544 13.157906 2 0.802694 21.842419 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.495987385148567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8164 % Double Excitation Contribution (+/-): 0.2132 % / 1.9704 % ||T1||/||T2|| : 6.6930 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 | | 0.964005 | | 5 3 | 2 1 | 26 | | -0.204638 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.098629 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.039233 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197804 Printed all double excitations greater than 0.029554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3181 % Double Excitation Contribution (+/-): 0.4734 % / 1.2085 % ||T1||/||T2|| : 7.6457 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 | | 0.978151 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.048387 | | 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.041072 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026607 | | 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198311 Printed all double excitations greater than 0.025938 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483973 13.169579 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483973 13.169585 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 -198.814708189744380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8645 % Double Excitation Contribution (+/-): 0.2119 % / 1.9235 % ||T1||/||T2|| : 6.7696 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 | | 0.964336 | | 5 3 | 2 1 | 26 | | -0.204227 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.096829 | | 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038875 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.036408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197853 Printed all double excitations greater than 0.029227 ******************************************************************************* -------------------------- 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= 0.955718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7620840071 20.7373607168 2 0.9509747649 25.8773397019 3 0.9528406468 25.9281129308 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.536597546642184 @@ 8 2 -198.347706788810910 @@ 8 3 -198.345840906925105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5808 % Double Excitation Contribution : 99.4192 % ||T1||/||T2|| : 0.0764 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 | | 0.051487 | | 3 6 | 1 1 | 30 | | -0.051487 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679546 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.015241 Printed all double excitations greater than 0.199418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3609 % Double Excitation Contribution : 5.6391 % ||T1||/||T2|| : 4.0906 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 | | 0.682825 | | 3 6 | 1 1 | 30 | | 0.682825 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.068555 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.068555 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.061554 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.061554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1635 % Double Excitation Contribution : 4.8365 % ||T1||/||T2|| : 4.4358 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 | | -0.685082 | | 3 6 | 1 1 | 30 | | 0.685082 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.069114 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.069114 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.049204 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.049204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195104 Printed all double excitations greater than 0.043984 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= 0.952841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762149 20.739138 2 0.950972 25.877265 3 0.952837 25.928006 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.345844843562190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5812 % Double Excitation Contribution : 99.4188 % ||T1||/||T2|| : 0.0765 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 | | 0.051510 | | 3 6 | 1 1 | 30 | | -0.051510 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679544 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.015248 Printed all double excitations greater than 0.199418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3609 % Double Excitation Contribution : 5.6391 % ||T1||/||T2|| : 4.0906 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 | | 0.682825 | | 3 6 | 1 1 | 30 | | 0.682825 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.068555 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.068555 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.061554 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.061554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1631 % Double Excitation Contribution : 4.8369 % ||T1||/||T2|| : 4.4356 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 | | -0.685081 | | 3 6 | 1 1 | 30 | | 0.685081 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.069114 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.069114 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.049222 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.049222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043986 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= 0.950972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.762192 20.740291 2 0.950970 25.877217 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.347711300916785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5812 % Double Excitation Contribution : 99.4188 % ||T1||/||T2|| : 0.0765 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 | | 0.051510 | | 3 6 | 1 1 | 30 | | -0.051510 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679544 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.015248 Printed all double excitations greater than 0.199418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3609 % Double Excitation Contribution : 5.6391 % ||T1||/||T2|| : 4.0906 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 | | 0.682825 | | 3 6 | 1 1 | 30 | | 0.682825 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.068555 | | 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.068555 | | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.061554 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.061554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047494 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.762192 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766331 20.852925 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.766331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766243 20.850541 Converged root to diff. 0.000088 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.532438262933027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6124 % Double Excitation Contribution : 99.3876 % ||T1||/||T2|| : 0.0785 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 | | 0.052979 | | 3 6 | 1 1 | 30 | | -0.052979 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.679359 | | 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.679359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.015651 Printed all double excitations greater than 0.199387 ******************************************************************************* -------------------------- 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= 0.951114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7666169748 20.8607090435 2 0.9289961636 25.2792715382 3 0.9482020595 25.8018905503 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.532064578907324 @@ 8 2 -198.369685390084868 @@ 8 3 -198.350479494197998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8128 % Double Excitation Contribution (+/-): 0.1726 % / 97.0146 % ||T1||/||T2|| : 0.1701 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 | | 0.114948 | | 3 6 | 1 1 | 30 | | 0.114948 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.671293 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.671293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.033543 Printed all double excitations greater than 0.197167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4247 % Double Excitation Contribution (+/-): 0.4010 % / 1.1743 % ||T1||/||T2|| : 7.9043 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 | | 0.692964 | | 3 6 | 1 1 | 30 | | 0.692964 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034436 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034436 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.028655 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.027879 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.028655 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.027879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025103 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6759 % Double Excitation Contribution (+/-): 0.5065 % / 2.8176 % ||T1||/||T2|| : 5.3929 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 | | 0.690129 | | 3 6 | 1 1 | 30 | | -0.690129 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.084952 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.084952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036464 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= 0.948202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.766682 20.862476 2 0.928989 25.279087 3 0.948196 25.801725 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.350485587437248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8155 % Double Excitation Contribution (+/-): 0.1726 % / 97.0119 % ||T1||/||T2|| : 0.1702 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 | | 0.115009 | | 3 6 | 1 1 | 30 | | 0.115009 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.671284 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.671284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.033559 Printed all double excitations greater than 0.197164 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4245 % Double Excitation Contribution (+/-): 0.4010 % / 1.1745 % ||T1||/||T2|| : 7.9039 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 | | 0.692964 | | 3 6 | 1 1 | 30 | | 0.692964 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034436 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034436 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.028655 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.027893 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.028655 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.027893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6759 % Double Excitation Contribution (+/-): 0.5065 % / 2.8176 % ||T1||/||T2|| : 5.3929 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 | | 0.690129 | | 3 6 | 1 1 | 30 | | -0.690129 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.084952 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.084952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196648 Printed all double excitations greater than 0.036464 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= 0.928989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.767112 20.874175 2 0.928983 25.278904 Converged root to diff. 0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.369698899986730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8318 % Double Excitation Contribution (+/-): 0.1726 % / 96.9957 % ||T1||/||T2|| : 0.1707 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 | | 0.115363 | | 3 6 | 1 1 | 30 | | 0.115363 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.671222 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.671222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.033656 Printed all double excitations greater than 0.197148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4252 % Double Excitation Contribution (+/-): 0.4005 % / 1.1742 % ||T1||/||T2|| : 7.9058 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 | | 0.692970 | | 3 6 | 1 1 | 30 | | 0.692970 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.034417 | | 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.034417 | | 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.028634 | | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.027959 | | 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.028634 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.027959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198419 Printed all double excitations greater than 0.025098 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.767112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.770614 20.969477 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.770614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.770542 20.967520 Converged root to diff. 0.000072 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.528139330940633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9739 % Double Excitation Contribution (+/-): 0.1726 % / 96.8535 % ||T1||/||T2|| : 0.1751 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 | | 0.118408 | | 3 6 | 1 1 | 30 | | 0.118408 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.670664 | | 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.670664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.034490 Printed all double excitations greater than 0.197004 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7428752609 Total MP2 energy: -199.2791707104 Total CC2 energy: -199.2838135065 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0862800 | 29.55918 | 238410.907 | 95.08 | | ^1Ag | 2 | 1.0952263 | 29.80262 | 240374.377 | 96.93 | | ^1Ag | 3 | 1.1395217 | 31.00796 | 250096.094 | 95.42 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9893601 | 26.92186 | 217139.438 | 99.19 | | ^3Ag | 2 | 1.0319282 | 28.08020 | 226482.064 | 99.02 | | ^3Ag | 3 | 1.0622903 | 28.90639 | 233145.774 | 99.10 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3144079 | 8.55548 | 69004.565 | 96.93 | | ^1B3u | 2 | 0.9089781 | 24.73455 | 199497.621 | 95.59 | | ^1B3u | 3 | 1.0512331 | 28.60551 | 230719.000 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2580531 | 7.02198 | 56636.100 | 99.06 | | ^3B3u | 2 | 0.8871147 | 24.13962 | 194699.171 | 98.58 | | ^3B3u | 3 | 1.0233941 | 27.84797 | 224609.037 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3144079 | 8.55548 | 69004.565 | 96.93 | | ^1B2u | 2 | 0.9089781 | 24.73455 | 199497.621 | 95.59 | | ^1B2u | 3 | 1.0512331 | 28.60551 | 230719.000 | 94.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2580531 | 7.02198 | 56636.100 | 99.06 | | ^3B2u | 2 | 0.8871147 | 24.13962 | 194699.171 | 98.58 | | ^3B2u | 3 | 1.0233941 | 27.84797 | 224609.037 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0914884 | 29.70091 | 239554.022 | 96.94 | | ^1B1g | 2 | 1.0952261 | 29.80262 | 240374.334 | 96.60 | | ^1B1g | 3 | 1.1748555 | 31.96944 | 257850.972 | 94.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0622902 | 28.90639 | 233145.745 | 99.10 | | ^3B1g | 2 | 1.0924296 | 29.72652 | 239760.583 | 98.83 | | ^3B1g | 3 | 1.1660327 | 31.72936 | 255914.593 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7153903 | 19.46676 | 157010.017 | 97.01 | | ^1B1u | 2 | 0.9471117 | 25.77222 | 207866.990 | 96.35 | | ^1B1u | 3 | 1.0261630 | 27.92332 | 225216.752 | 95.35 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4985411 | 13.56599 | 109417.120 | 99.47 | | ^3B1u | 2 | 0.8875828 | 24.15236 | 194801.901 | 98.97 | | ^3B1u | 3 | 0.9234944 | 25.12956 | 202683.591 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5389222 | 14.66482 | 118279.755 | 95.67 | | ^1B2g | 2 | 0.8168704 | 22.22817 | 179282.326 | 96.01 | | ^1B2g | 3 | 1.0249618 | 27.89063 | 224953.115 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4929179 | 13.41298 | 108182.974 | 98.85 | | ^3B2g | 2 | 0.7972095 | 21.69317 | 174967.262 | 98.62 | | ^3B2g | 3 | 1.0157708 | 27.64053 | 222935.920 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5389222 | 14.66482 | 118279.755 | 95.67 | | ^1B3g | 2 | 0.8168704 | 22.22817 | 179282.326 | 96.01 | | ^1B3g | 3 | 1.0249618 | 27.89063 | 224953.115 | 96.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4929179 | 13.41298 | 108182.974 | 98.85 | | ^3B3g | 2 | 0.7972095 | 21.69317 | 174967.262 | 98.62 | | ^3B3g | 3 | 1.0157708 | 27.64053 | 222935.920 | 98.75 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9466901 | 25.76075 | 207774.459 | 96.50 | | ^1Au | 2 | 0.9471122 | 25.77223 | 207867.101 | 96.35 | | ^1Au | 3 | 1.3215506 | 35.96122 | 290046.823 | 94.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9234949 | 25.12958 | 202683.706 | 98.76 | | ^3Au | 2 | 0.9473873 | 25.77972 | 207927.472 | 98.62 | | ^3Au | 3 | 1.3081553 | 35.59672 | 287106.908 | 97.79 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1975334777 2 ^1Ag -198.1885872480 3 ^1Ag -198.1442918465 1 ^3Ag -198.2944534197 2 ^3Ag -198.2518852845 3 ^3Ag -198.2215231883 1 ^1B3u -198.9694055702 2 ^1B3u -198.3748354537 3 ^1B3u -198.2325803834 1 ^3B3u -199.0257604457 2 ^3B3u -198.3966988037 3 ^3B3u -198.2604194254 1 ^1B2u -198.9694055702 2 ^1B2u -198.3748354537 3 ^1B2u -198.2325803834 1 ^3B2u -199.0257604457 2 ^3B2u -198.3966988037 3 ^3B2u -198.2604194254 1 ^1B1g -198.1923250599 2 ^1B1g -198.1885874439 3 ^1B1g -198.1089580203 1 ^3B1g -198.2215233184 2 ^3B1g -198.1913838976 3 ^3B1g -198.1177808142 1 ^1B1u -198.5684232241 2 ^1B1u -198.3367018039 3 ^1B1u -198.2576504717 1 ^3B1u -198.7852724223 2 ^3B1u -198.3962307304 3 ^3B1u -198.3603191087 1 ^1B2g -198.7448912825 2 ^1B2g -198.4669431155 3 ^1B2g -198.2588516912 1 ^3B2g -198.7908956029 2 ^3B2g -198.4866039955 3 ^3B2g -198.2680427079 1 ^1B3g -198.7448912825 2 ^1B3g -198.4669431155 3 ^1B3g -198.2588516912 1 ^3B3g -198.7908956029 2 ^3B3g -198.4866039955 3 ^3B3g -198.2680427079 1 ^1Au -198.3371234068 2 ^1Au -198.3367012981 3 ^1Au -197.9622629275 1 ^3Au -198.3603185812 2 ^3Au -198.3364262273 3 ^3Au -197.9756581683 Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2838135065 Total CCSD energy: -199.2840090400 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8108246 | 22.06366 | 177955.426 | 0.84 | | ^1Ag | 2 | 0.8204888 | 22.32664 | 180076.477 | 3.65 | | ^1Ag | 3 | 1.0655109 | 28.99403 | 233852.620 | 89.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9824573 | 26.73402 | 215624.462 | 98.90 | | ^3Ag | 2 | 1.0249220 | 27.88955 | 224944.377 | 98.84 | | ^3Ag | 3 | 1.0614838 | 28.88444 | 232968.754 | 99.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3126206 | 8.50684 | 68612.298 | 96.08 | | ^1B3u | 2 | 0.9146600 | 24.88917 | 200744.675 | 95.19 | | ^1B3u | 3 | 1.0597742 | 28.83792 | 232593.553 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2550688 | 6.94078 | 55981.131 | 98.93 | | ^3B3u | 2 | 0.8902984 | 24.22625 | 195397.917 | 98.60 | | ^3B3u | 3 | 1.0314703 | 28.06774 | 226381.571 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3126206 | 8.50684 | 68612.298 | 96.08 | | ^1B2u | 2 | 0.9146600 | 24.88917 | 200744.675 | 95.19 | | ^1B2u | 3 | 1.0597742 | 28.83792 | 232593.553 | 93.56 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2550688 | 6.94078 | 55981.131 | 98.93 | | ^3B2u | 2 | 0.8902984 | 24.22625 | 195397.917 | 98.60 | | ^3B2u | 3 | 1.0314703 | 28.06774 | 226381.571 | 97.78 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8108245 | 22.06366 | 177955.396 | 0.45 | | ^1B1g | 2 | 1.0930777 | 29.74416 | 239902.817 | 96.95 | | ^1B1g | 3 | 1.0976008 | 29.86724 | 240895.537 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7884336 | 21.45437 | 173041.161 | 1.65 | | ^3B1g | 2 | 1.0614822 | 28.88440 | 232968.404 | 99.14 | | ^3B1g | 3 | 1.0936074 | 29.75857 | 240019.080 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7128959 | 19.39888 | 156462.558 | 96.09 | | ^1B1u | 2 | 0.9515831 | 25.89389 | 208848.348 | 96.17 | | ^1B1u | 3 | 1.0384874 | 28.25868 | 227921.647 | 94.81 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4882243 | 13.28526 | 107152.853 | 99.38 | | ^3B1u | 2 | 0.8841252 | 24.05827 | 194043.059 | 95.80 | | ^3B1u | 3 | 0.9059792 | 24.65295 | 198839.449 | 61.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5270859 | 14.34274 | 115681.982 | 92.35 | | ^1B2g | 2 | 0.8231672 | 22.39952 | 180664.325 | 95.87 | | ^1B2g | 3 | 1.0256114 | 27.90831 | 225095.688 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4873151 | 13.26052 | 106953.300 | 98.47 | | ^3B2g | 2 | 0.8022325 | 21.82986 | 176069.671 | 98.71 | | ^3B2g | 3 | 1.0125983 | 27.55420 | 222239.644 | 97.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5270859 | 14.34274 | 115681.982 | 92.35 | | ^1B3g | 2 | 0.8231672 | 22.39952 | 180664.325 | 95.87 | | ^1B3g | 3 | 1.0256114 | 27.90831 | 225095.688 | 94.87 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4873151 | 13.26052 | 106953.300 | 98.47 | | ^3B3g | 2 | 0.8022325 | 21.82986 | 176069.671 | 98.71 | | ^3B3g | 3 | 1.0125983 | 27.55420 | 222239.644 | 97.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9059694 | 24.65268 | 198837.303 | 9.14 | | ^1Au | 2 | 0.9515819 | 25.89386 | 208848.095 | 96.17 | | ^1Au | 3 | 0.9557178 | 26.00641 | 209755.817 | 89.56 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9059791 | 24.65295 | 198839.429 | 61.78 | | ^3Au | 2 | 0.9353984 | 25.45349 | 205296.225 | 91.16 | | ^3Au | 3 | 0.9511143 | 25.88114 | 208745.448 | 98.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4731844494 2 ^1Ag -198.4635202340 3 ^1Ag -198.2184980945 1 ^3Ag -198.3015516926 2 ^3Ag -198.2590870360 3 ^3Ag -198.2225252856 1 ^1B3u -198.9713884066 2 ^1B3u -198.3693489939 3 ^1B3u -198.2242348245 1 ^3B3u -199.0289402381 2 ^3B3u -198.3937106141 3 ^3B3u -198.2525386961 1 ^1B2u -198.9713884066 2 ^1B2u -198.3693489939 3 ^1B2u -198.2242348245 1 ^3B2u -199.0289402381 2 ^3B2u -198.3937106141 3 ^3B2u -198.2525386961 1 ^1B1g -198.4731845889 2 ^1B1g -198.1909313693 3 ^1B1g -198.1864082013 1 ^3B1g -198.4955754893 2 ^3B1g -198.2225268775 3 ^3B1g -198.1904016336 1 ^1B1u -198.5711131644 2 ^1B1u -198.3324259413 3 ^1B1u -198.2455215973 1 ^3B1u -198.7957847125 2 ^3B1u -198.3998837993 3 ^3B1u -198.3780298384 1 ^1B2g -198.7569231432 2 ^1B2g -198.4608418001 3 ^1B2g -198.2583976139 1 ^3B2g -198.7966939433 2 ^3B2g -198.4817765850 3 ^3B2g -198.2714107048 1 ^1B3g -198.7569231432 2 ^1B3g -198.4608418001 3 ^1B3g -198.2583976139 1 ^3B3g -198.7966939433 2 ^3B3g -198.4817765850 3 ^3B3g -198.2714107048 1 ^1Au -198.3780396186 2 ^1Au -198.3324270951 3 ^1Au -198.3282912088 1 ^3Au -198.3780299314 2 ^3Au -198.3486106043 3 ^3Au -198.3328947869 Total SCF energy: -198.7428752609 Total RSTAR energy: -199.2840090400 Total CC3 energy: -199.2986815537 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6496317 | 17.67738 | 142577.674 | 0.34 | | ^1Ag | 2 | 0.6680618 | 18.17889 | 146622.623 | 1.56 | | ^1Ag | 3 | 1.0374606 | 28.23074 | 227696.288 | 79.41 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9816042 | 26.71081 | 215437.228 | 98.56 | | ^3Ag | 2 | 1.0234332 | 27.84903 | 224617.626 | 98.60 | | ^3Ag | 3 | 1.0620890 | 28.90091 | 233101.580 | 98.96 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3115109 | 8.47664 | 68368.747 | 95.29 | | ^1B3u | 2 | 0.9124809 | 24.82987 | 200266.412 | 93.56 | | ^1B3u | 3 | 1.0555593 | 28.72323 | 231668.495 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2548480 | 6.93477 | 55932.666 | 98.74 | | ^3B3u | 2 | 0.8886480 | 24.18134 | 195035.697 | 98.11 | | ^3B3u | 3 | 1.0277827 | 27.96739 | 225572.235 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3115109 | 8.47664 | 68368.747 | 95.29 | | ^1B2u | 2 | 0.9124809 | 24.82987 | 200266.412 | 93.56 | | ^1B2u | 3 | 1.0555593 | 28.72323 | 231668.495 | 90.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2548480 | 6.93477 | 55932.666 | 98.74 | | ^3B2u | 2 | 0.8886480 | 24.18134 | 195035.697 | 98.11 | | ^3B2u | 3 | 1.0277827 | 27.96739 | 225572.235 | 96.62 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6496313 | 17.67737 | 142577.590 | 0.18 | | ^1B1g | 2 | 1.0936231 | 29.75900 | 240022.518 | 96.33 | | ^1B1g | 3 | 1.0970207 | 29.85145 | 240768.201 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6208933 | 16.89536 | 136270.316 | 0.66 | | ^3B1g | 2 | 1.0620882 | 28.90089 | 233101.424 | 98.96 | | ^3B1g | 3 | 1.0923703 | 29.72491 | 239747.572 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7076052 | 19.25492 | 155301.395 | 95.41 | | ^1B1u | 2 | 0.9509740 | 25.87732 | 208714.662 | 94.37 | | ^1B1u | 3 | 1.0325946 | 28.09833 | 226628.319 | 87.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4892714 | 13.31375 | 107382.650 | 99.30 | | ^3B1u | 2 | 0.7705430 | 20.96754 | 169114.636 | 2.97 | | ^3B1u | 3 | 0.7740770 | 21.06371 | 169890.266 | 4.98 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5201962 | 14.15526 | 114169.872 | 88.89 | | ^1B2g | 2 | 0.8231912 | 22.40017 | 180669.591 | 94.78 | | ^1B2g | 3 | 0.9968466 | 27.12558 | 218782.547 | 18.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4839734 | 13.16959 | 106219.875 | 97.86 | | ^3B2g | 2 | 0.8026942 | 21.84242 | 176171.005 | 98.32 | | ^3B2g | 3 | 0.9290070 | 25.27957 | 203893.473 | 18.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5201962 | 14.15526 | 114169.872 | 88.89 | | ^1B3g | 2 | 0.8231912 | 22.40017 | 180669.591 | 94.78 | | ^1B3g | 3 | 0.9968466 | 27.12558 | 218782.547 | 18.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4839734 | 13.16959 | 106219.875 | 97.86 | | ^3B3g | 2 | 0.8026942 | 21.84242 | 176171.005 | 98.32 | | ^3B3g | 3 | 0.9290070 | 25.27957 | 203893.473 | 18.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7662433 | 20.85054 | 168170.962 | 0.61 | | ^1Au | 2 | 0.9509703 | 25.87722 | 208713.844 | 94.36 | | ^1Au | 3 | 0.9528367 | 25.92801 | 209123.484 | 95.16 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7705422 | 20.96752 | 169114.469 | 2.97 | | ^3Au | 2 | 0.9289827 | 25.27890 | 203888.124 | 98.43 | | ^3Au | 3 | 0.9481960 | 25.80172 | 208104.958 | 96.68 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.6490498638 2 ^1Ag -198.6306197224 3 ^1Ag -198.2612209195 1 ^3Ag -198.3170773091 2 ^3Ag -198.2752483368 3 ^3Ag -198.2365925991 1 ^1B3u -198.9871706172 2 ^1B3u -198.3862006329 3 ^1B3u -198.2431222133 1 ^3B3u -199.0438335723 2 ^3B3u -198.4100335238 3 ^3B3u -198.2708988179 1 ^1B2u -198.9871706172 2 ^1B2u -198.3862006329 3 ^1B2u -198.2431222133 1 ^3B2u -199.0438335723 2 ^3B2u -198.4100335238 3 ^3B2u -198.2708988179 1 ^1B1g -198.6490502474 2 ^1B1g -198.2050584831 3 ^1B1g -198.2016609003 1 ^3B1g -198.6777883014 2 ^3B1g -198.2365933063 3 ^3B1g -198.2063112288 1 ^1B1u -198.5910763243 2 ^1B1u -198.3477075748 3 ^1B1u -198.2660869437 1 ^3B1u -198.8094101977 2 ^3B1u -198.5281385678 3 ^3B1u -198.5246045371 1 ^1B2g -198.7784853358 2 ^1B2g -198.4754903201 3 ^1B2g -198.3018349114 1 ^3B2g -198.8147081897 2 ^3B2g -198.4959873851 3 ^3B2g -198.3696745273 1 ^1B3g -198.7784853358 2 ^1B3g -198.4754903201 3 ^1B3g -198.3018349114 1 ^3B3g -198.8147081897 2 ^3B3g -198.4959873851 3 ^3B3g -198.3696745273 1 ^1Au -198.5324382629 2 ^1Au -198.3477113009 3 ^1Au -198.3458448436 1 ^3Au -198.5281393309 2 ^3Au -198.3696989000 3 ^3Au -198.3504855874 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 24751.846 4986.240 Date and time (Linux) : Wed Oct 9 11:32:05 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 6 hours 52 minutes 32 seconds Total wall time used in DALTON: 1 hour 23 minutes 6 seconds Date and time (Linux) : Wed Oct 9 11:32:05 2019 Host name : nazare089.cluster