************************************************************************ *************** 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 11:11:21 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 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 .FREEZE 2 0 *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 1.000 ******************************************************************* *********** 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 0.50000000 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 0.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000 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: 0.529177 0.000000 Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 0.529177 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.660047 0.000000 1.000000 0.000000 IC 2.660047 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 189988.73 MHz ( 6.337342 cm-1) @ Nuclear repulsion energy : 81.000000000000 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 0.32 seconds Total CPU time used in HERMIT: 0.34 seconds Total wall time used in HERMIT: 0.11 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 -26.837574 -2.327337 -0.439606 Huckel EHT eigenvalues for symmetry : 2 -1.061929 Huckel EHT eigenvalues for symmetry : 3 -1.061929 Huckel EHT eigenvalues for symmetry : 5 -26.486890 -1.188662 -0.090331 Huckel EHT eigenvalues for symmetry : 6 -0.398071 Huckel EHT eigenvalues for symmetry : 7 -0.398071 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:11:21 2019 Host name : nazare020.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 -Implicit frozen core calculation -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 -189.475015778 9.76D+00 -1.89D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.885947 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -191.869149136 2.84D+00 -2.39D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.869038 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -192.126343992 1.28D+00 -2.57D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.901042 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -192.168341329 1.45D-01 -4.20D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891078 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -192.170054940 3.53D-02 -1.71D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891460 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -192.170124871 3.12D-03 -6.99D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891263 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -192.170125383 6.52D-04 -5.12D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891280 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -192.170125394 3.44D-05 -1.11D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891275 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -192.170125394 2.46D-06 -3.54D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.891275 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -192.170125394 2.42D-07 5.68D-14 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -192.170125394097 2.42D-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 -26.90890114 -3.30840264 -1.38162794 0.65334205 0.74476594 1.66594610 2.35363287 3.23748953 5.62280124 6.67946678 7.13163377 8.61387730 9.86159203 14.12855207 19.09725822 22.74252987 2 B3u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554 7.60757360 8.32560163 10.85966246 3 B2u -1.95746123 0.56366722 2.58924489 3.22965604 6.33309554 7.60757360 8.32560163 10.85966246 4 B1g 1.66594610 6.67946678 8.61387730 5 B1u -26.72795590 -1.24904482 0.53540498 1.54076851 2.52752751 2.76623368 3.89900668 5.77712695 8.08526408 8.78021522 9.86235322 10.81999116 11.55829860 20.07425863 22.42991874 102.10450188 6 B2g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052 8.49966929 10.10648778 16.17608828 7 B3g -0.08376072 1.07753767 3.31508489 5.19708870 8.19798052 8.49966929 10.10648778 16.17608828 8 Au 2.76623368 8.08526408 11.55829860 E(LUMO) : 0.53540498 au (symmetry 5) - E(HOMO) : -0.08376072 au (symmetry 7) ------------------------------------------ gap : 0.61916570 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.152 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -192.170125394097 @ Nuclear repulsion: 81.000000000000 @ Electronic energy: -273.170125394097 @ Final gradient norm: 0.000000242471 Date and time (Linux) : Wed Oct 9 11:11:21 2019 Host name : nazare020.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 0.7025 -0.0724 0.0247 -0.0843 0.0041 0.0000 -0.0671 2 F :s 0.0114 0.6915 0.2745 -0.0478 -0.1425 0.0000 -0.5909 3 F :s 0.0038 -0.0578 0.0243 0.3430 -0.4279 -0.0000 1.1429 4 F :s -0.0068 -0.1999 0.1130 -1.6220 0.6206 -0.0000 -0.7113 5 F :pz -0.0276 -0.7190 0.8427 0.2527 0.1254 -0.0000 0.4256 6 F :pz 0.0210 0.3432 -0.2499 0.1595 0.0471 0.0000 -0.5275 7 F :pz 0.0103 0.2322 -0.2127 -0.6263 -1.8447 0.0000 1.4039 8 F :dxx -0.0016 -0.0106 0.0132 0.0479 -0.0249 -0.0112 0.0960 9 F :dyy -0.0016 -0.0106 0.0132 0.0479 -0.0249 0.0112 0.0960 10 F :dzz 0.0019 0.0256 -0.0203 0.0420 -0.0275 -0.0000 -0.0135 11 F :dxx 0.0009 -0.0202 0.0127 0.2624 -0.2202 -0.2687 0.6290 12 F :dyy 0.0009 -0.0202 0.0127 0.2624 -0.2202 0.2687 0.6290 13 F :dzz -0.0028 -0.0389 0.0148 0.4046 -0.0763 -0.0000 -0.3854 14 F :fxxz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 0.0047 0.0162 15 F :fyyz 0.0003 -0.0085 0.0031 -0.0191 -0.0080 -0.0047 0.0162 16 F :fzzz -0.0005 -0.0143 0.0092 -0.0303 -0.0359 -0.0000 0.1409 Orbital 8 9 10 11 12 13 1 F :s -0.5773 -0.1939 0.0000 0.4116 0.0000 1.2274 2 F :s -2.5662 -0.9992 0.0000 1.4944 0.0000 3.6665 3 F :s 0.3663 -1.7251 -0.0000 -1.6485 -0.0000 -2.5513 4 F :s -0.4893 0.9836 -0.0000 -0.4796 -0.0000 -0.2339 5 F :pz -1.0763 1.6451 -0.0000 -0.1914 -0.0000 0.7849 6 F :pz 1.5278 -3.9891 0.0000 1.8253 0.0000 -5.2829 7 F :pz -0.0375 -1.3060 0.0000 -0.5953 0.0000 -0.2865 8 F :dxx 0.0861 -0.0657 0.2042 0.0167 0.3428 -0.2638 9 F :dyy 0.0861 -0.0657 -0.2042 0.0167 -0.3428 -0.2638 10 F :dzz 0.1565 -0.1430 -0.0000 -0.0702 -0.0000 -0.5420 11 F :dxx 0.5367 -0.5857 -0.1515 -0.2355 -0.1090 -0.8309 12 F :dyy 0.5367 -0.5857 0.1515 -0.2355 0.1090 -0.8309 13 F :dzz 0.8935 1.3630 -0.0000 0.2490 -0.0000 0.3738 14 F :fxxz -0.1115 0.0789 -0.2196 -0.0887 0.2432 0.6542 15 F :fyyz -0.1115 0.0789 0.2196 -0.0887 -0.2432 0.6542 16 F :fzzz -0.1888 0.0392 -0.0000 -0.5675 0.0000 0.4343 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128 2 F :px -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284 3 F :px -0.2381 0.7534 -0.1930 0.1821 -0.0000 0.1263 0.4011 4 F :dxz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485 5 F :dxz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140 6 F :fxxx 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902 7 F :fxyy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902 8 F :fxzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693 Orbital 8 1 F :px -2.1010 2 F :px 1.6853 3 F :px 0.6513 4 F :dxz 0.0975 5 F :dxz -0.6630 6 F :fxxx -0.2921 7 F :fxyy -0.2921 8 F :fxzz 0.6690 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.8499 -0.1748 -0.4351 -1.9071 -0.0000 0.2934 -0.3128 2 F :py -0.1629 -0.5276 1.3885 3.0875 0.0000 -1.6269 -2.4284 3 F :py -0.2381 0.7534 -0.1930 0.1821 0.0000 0.1263 0.4011 4 F :dyz -0.0483 0.0324 0.0189 0.0540 -0.0000 0.6893 -0.2485 5 F :dyz -0.0260 0.0074 0.8381 -0.3521 0.0000 -0.5802 0.3140 6 F :fxxy 0.0007 0.0433 -0.0624 -0.2310 0.3681 0.1763 0.4902 7 F :fyyy 0.0007 0.0433 -0.0624 -0.2310 -0.1227 0.1763 0.4902 8 F :fyzz 0.0106 0.0446 -0.1207 -0.2892 -0.0000 0.3313 0.3693 Orbital 8 1 F :py -2.1010 2 F :py 1.6853 3 F :py 0.6513 4 F :dyz 0.0975 5 F :dyz -0.6630 6 F :fxxy -0.2921 7 F :fyyy -0.2921 8 F :fyzz 0.6690 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0224 -0.4084 0.6857 2 F :dxy 0.5373 0.3031 -0.2181 3 F :fxyz -0.0094 0.4393 0.4863 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7055 0.0039 0.0453 0.0845 -0.0472 -0.0000 -0.2447 2 F :s -0.0103 0.6202 0.3831 0.0170 0.0973 -0.0000 -1.3941 3 F :s 0.0138 -0.0188 -0.2687 -0.7620 0.2862 -0.0000 1.8598 4 F :s -0.0051 0.3817 16.3071 30.1594 -7.8048 0.0000 -25.8690 5 F :pz -0.0307 0.4325 0.1134 -0.2112 0.1056 0.0000 -0.7609 6 F :pz 0.0209 -0.0407 -0.1805 -1.5593 -1.1761 0.0000 1.2452 7 F :pz 0.0113 -0.1419 -4.6562 -6.5280 1.8941 -0.0000 5.3296 8 F :dxx -0.0002 0.0035 -0.0187 -0.0770 0.0233 -0.0084 0.1687 9 F :dyy -0.0002 0.0035 -0.0187 -0.0770 0.0233 0.0084 0.1687 10 F :dzz 0.0034 -0.0065 -0.0400 -0.0467 0.0783 0.0000 0.1355 11 F :dxx 0.0010 0.0049 -0.2991 -0.7824 0.5790 -0.6598 1.8063 12 F :dyy 0.0010 0.0049 -0.2991 -0.7824 0.5790 0.6598 1.8063 13 F :dzz 0.0013 -0.0181 -0.1709 -0.5999 -0.2081 -0.0000 1.5286 14 F :fxxz -0.0005 -0.0003 -0.0175 0.0405 0.1187 0.0668 -0.0434 15 F :fyyz -0.0005 -0.0003 -0.0175 0.0405 0.1187 -0.0668 -0.0434 16 F :fzzz -0.0012 0.0018 -0.0174 0.0342 0.1161 -0.0000 -0.0531 Orbital 8 9 10 11 12 1 F :s -0.2380 0.0000 0.3164 0.0406 0.3500 2 F :s -1.3632 0.0000 0.5276 -0.2098 0.5570 3 F :s 1.5527 0.0000 -4.5017 0.7222 -5.4651 4 F :s -8.8153 -0.0000 14.8112 6.2882 11.5029 5 F :pz 2.0540 0.0000 -0.7800 -0.1754 0.1999 6 F :pz -4.3202 -0.0000 2.7202 -1.0609 9.7613 7 F :pz 1.2534 0.0000 -2.3655 -1.2049 -2.2826 8 F :dxx -0.0409 -0.1915 -0.3799 -0.0640 -0.2227 9 F :dyy -0.0409 0.1915 -0.3799 -0.0640 -0.2227 10 F :dzz 0.5693 0.0000 -0.3542 -0.0184 -1.0948 11 F :dxx 1.2406 0.5745 -1.7154 -0.5105 -2.2509 12 F :dyy 1.2406 -0.5745 -1.7154 -0.5105 -2.2509 13 F :dzz 0.8108 0.0000 -2.2943 0.1364 -2.6621 14 F :fxxz 0.4369 -0.4717 -0.0222 0.7120 -1.2242 15 F :fyyz 0.4369 0.4717 -0.0222 0.7120 -1.2242 16 F :fzzz 0.3189 0.0000 0.2159 -0.1448 -0.8278 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030 2 F :px 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359 3 F :px 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155 4 F :dxz 0.0172 -0.0192 0.1257 -0.3438 -0.0000 0.0713 -0.4516 5 F :dxz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122 6 F :fxxx 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685 7 F :fxyy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685 8 F :fxzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206 Orbital 8 1 F :px 3.2289 2 F :px -1.8275 3 F :px -0.3743 4 F :dxz -1.8335 5 F :dxz -1.1895 6 F :fxxx 0.3017 7 F :fxyy 0.3017 8 F :fxzz 1.0880 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7073 -0.4353 -0.9008 -2.6969 -0.0000 0.9672 -0.8030 2 F :py 0.1687 -0.2042 -4.3794 11.0511 0.0000 1.4519 11.1359 3 F :py 0.7822 2.5168 -1.2588 0.7158 0.0000 0.6179 -0.2155 4 F :dyz 0.0172 -0.0192 0.1257 -0.3438 0.0000 0.0713 -0.4516 5 F :dyz -0.0342 -0.4598 3.4251 -3.6419 -0.0000 -2.0779 -3.0122 6 F :fxxy 0.0017 0.0356 0.0181 -0.3695 0.5515 0.0979 -0.8685 7 F :fyyy 0.0017 0.0356 0.0181 -0.3695 -0.1838 0.0979 -0.8685 8 F :fyzz 0.0007 0.0728 -0.1881 -0.0257 0.0000 0.8046 -0.2206 Orbital 8 1 F :py 3.2289 2 F :py -1.8275 3 F :py -0.3743 4 F :dyz -1.8335 5 F :dyz -1.1895 6 F :fxxy 0.3017 7 F :fyyy 0.3017 8 F :fyzz 1.0880 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0168 -0.3829 0.9921 2 F :dxy 1.3195 1.1490 0.5314 3 F :fxyz -0.1336 -0.9434 -1.2546 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:11:21 2019 Host name : nazare020.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.9089 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.7280 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -192.6452076639852464 Iter. 1: Coupled cluster CC2 energy : -192.6451935813663283 Iter. 2: Coupled cluster CC2 energy : -192.6465301484084023 Iter. 3: Coupled cluster CC2 energy : -192.6466434360415292 Iter. 4: Coupled cluster CC2 energy : -192.6466253993413886 Iter. 5: Coupled cluster CC2 energy : -192.6466271882650858 Iter. 6: Coupled cluster CC2 energy : -192.6466276352798843 Iter. 7: Coupled cluster CC2 energy : -192.6466276635942450 Iter. 8: Coupled cluster CC2 energy : -192.6466276579299972 CC2 energy converged to within 0.10D-07 is -192.646627657930 Final 2-norm of the CC vector function: 5.18813282D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.1701253941 Total MP2 energy: -192.6452076640 Total CC2 energy: -192.6466276579 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7472813264 20.3345592845 2 0.9243038088 25.1515860676 3 1.2356421792 33.6235340854 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.899346331570769 @@ 1 2 -191.722323849144402 @@ 1 3 -191.410985478688843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5712 % Double Excitation Contribution : 1.4288 % ||T1||/||T2|| : 8.3059 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 | 55 | | -0.701443 | | 7 7 | 1 1 | 62 | | 0.701443 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.033432 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.033432 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.034497 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.034497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1464 % Double Excitation Contribution : 2.8536 % ||T1||/||T2|| : 5.8347 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 | 55 | | 0.678206 | | 7 7 | 1 1 | 62 | | 0.678207 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.038126 | | 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.062121 | | 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.038124 | | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.049685 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.067069 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.049684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.197126 Printed all double excitations greater than 0.033785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5049 % Double Excitation Contribution : 94.4951 % ||T1||/||T2|| : 0.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.231885 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.686361 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.686361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.046925 Printed all double excitations greater than 0.194417 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6766229689 18.4118475718 2 0.7118676760 19.3709048395 3 1.2742852679 34.6750660170 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.970004689037467 @@ 1 2 -191.934759981886288 @@ 1 3 -191.372342390062045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6421 % Double Excitation Contribution (+/-): 0.1864 % / 0.1715 % ||T1||/||T2|| : 16.6848 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 | 55 | | 0.700875 | | 7 7 | 1 1 | 62 | | 0.700875 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.022677 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.015402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199642 Printed all double excitations greater than 0.011965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5518 % Double Excitation Contribution (+/-): 0.1185 % / 0.3298 % ||T1||/||T2|| : 14.9028 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 | 55 | | -0.704421 | | 7 7 | 1 1 | 62 | | 0.704421 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.026484 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.021809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4459 % Double Excitation Contribution (+/-): 0.5429 % / 1.0112 % ||T1||/||T2|| : 7.9589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.292133 | | 5 5 | 1 1 | 41 | | 0.934991 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.029654 | | 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | -0.045840 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.029654 | | 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | -0.045840 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.040474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024933 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2646882689 7.2025341809 2 1.2144712714 33.0474443773 3 1.3836004206 37.6496826367 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.381939389030691 @@ 2 2 -191.432156386555164 @@ 2 3 -191.263027237379646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9491 % Double Excitation Contribution : 3.0509 % ||T1||/||T2|| : 5.6371 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 | 38 | | 0.983206 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.037053 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.097125 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.081229 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.034980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5339 % Double Excitation Contribution : 8.4661 % ||T1||/||T2|| : 3.2881 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 | 39 | | -0.954301 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.077130 | | 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.059504 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189910 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.118839 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.072929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2536 % Double Excitation Contribution : 97.7464 % ||T1||/||T2|| : 0.1518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.148736 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.368801 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.294366 | | 2 1 7 7 | 4 4 1 1 | 34 45 | 11058 | 0.848196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.030024 Printed all double excitations greater than 0.197734 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449109646 6.6643663560 2 1.1797949489 32.1038536442 3 1.3817207153 37.5985332539 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.401716693290041 @@ 2 2 -191.466832709005388 @@ 2 3 -191.264906942665931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0625 % Double Excitation Contribution (+/-): 0.2920 % / 0.6454 % ||T1||/||T2|| : 10.2797 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 | 38 | | 0.992050 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.041333 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034567 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.040204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6091 % Double Excitation Contribution (+/-): 0.3572 % / 1.0337 % ||T1||/||T2|| : 8.4201 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 | 39 | | 0.981582 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.030723 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029251 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.027376 | | 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.029792 | | 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | 0.029829 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.048848 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.030241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3105 % Double Excitation Contribution (+/-): 0.1865 % / 58.5030 % ||T1||/||T2|| : 0.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.636385 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.532784 | | 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | 0.537908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.128546 Printed all double excitations greater than 0.153218 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2646884062 7.2025379176 2 1.2144713085 33.0474453867 3 1.3836003355 37.6496803214 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.381939251708388 @@ 3 2 -191.432156349461934 @@ 3 3 -191.263027322465177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9491 % Double Excitation Contribution : 3.0509 % ||T1||/||T2|| : 5.6371 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 | 41 | | 0.983206 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.037053 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.081229 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.097125 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.034980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5339 % Double Excitation Contribution : 8.4661 % ||T1||/||T2|| : 3.2881 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 | 42 | | -0.954301 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.059506 | | 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.077132 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.118839 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189910 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.072929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.191347 Printed all double excitations greater than 0.058193 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2542 % Double Excitation Contribution : 97.7458 % ||T1||/||T2|| : 0.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.148755 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.294479 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.368865 | | 4 2 5 5 | 3 4 1 1 | 23 35 | 10677 | 0.848214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.030028 Printed all double excitations greater than 0.197733 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2449109757 6.6643666566 2 1.1797944430 32.1038398760 3 1.3817206501 37.5985314807 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.401716682246160 @@ 3 2 -191.466833214974997 @@ 3 3 -191.264907007830629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0625 % Double Excitation Contribution (+/-): 0.2921 % / 0.6454 % ||T1||/||T2|| : 10.2797 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 | 41 | | 0.992050 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.040204 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.041333 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.1038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6091 % Double Excitation Contribution (+/-): 0.3572 % / 1.0337 % ||T1||/||T2|| : 8.4201 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 | 42 | | -0.981582 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.027375 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.030722 | | 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.029830 | | 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.029793 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029251 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.048848 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.030241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3094 % Double Excitation Contribution (+/-): 0.1890 % / 58.5016 % ||T1||/||T2|| : 0.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.636376 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.532794 | | 4 2 5 5 | 3 4 1 1 | 23 35 | (-) 10677 | -0.537895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.128545 Printed all double excitations greater than 0.153220 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7394920927 20.1226034559 2 0.7472811792 20.3345552791 3 1.2386841281 33.7063097242 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.907135565185200 @@ 4 2 -191.899346478766887 @@ 4 3 -191.407943529841049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3962 % Double Excitation Contribution : 1.6038 % ||T1||/||T2|| : 7.8327 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 | 31 | | 0.700640 | | 7 6 | 1 1 | 24 | | -0.700640 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.029986 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.029986 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.029986 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.029986 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.028364 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.028364 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.028364 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.028364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198390 Printed all double excitations greater than 0.025328 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9711 % Double Excitation Contribution : 2.0289 % ||T1||/||T2|| : 6.9489 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 | 31 | | 0.699304 | | 7 6 | 1 1 | 24 | | 0.699304 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.028850 | | 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.036465 | | 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.030201 | | 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.030201 | | 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.036465 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.028744 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.040040 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.040040 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.028744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197961 Printed all double excitations greater than 0.028488 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0785 % Double Excitation Contribution : 99.9215 % ||T1||/||T2|| : 0.0280 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 | 31 | | 0.019531 | | 7 6 | 1 1 | 24 | | 0.019531 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.005602 Printed all double excitations greater than 0.199922 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7118676760 19.3709048395 2 0.7387409726 20.1021644377 3 1.2386803066 33.7062057360 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.934759981886572 @@ 4 2 -191.907886685307091 @@ 4 3 -191.407947351339374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5518 % Double Excitation Contribution (+/-): 0.1185 % / 0.3298 % ||T1||/||T2|| : 14.9028 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 | 31 | | 0.704421 | | 7 6 | 1 1 | 24 | | 0.704421 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.014786 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.014786 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.013583 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.013583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199551 Printed all double excitations greater than 0.013390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4206 % Double Excitation Contribution (+/-): 0.1236 % / 0.4558 % ||T1||/||T2|| : 13.0988 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 | 31 | | 0.704310 | | 7 6 | 1 1 | 24 | | -0.704310 | +-----------------------------------------------------------------------------+ | 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018209 | | 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018209 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.019841 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.019841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3089 % Double Excitation Contribution (+/-): 0.0005 % / 99.6906 % ||T1||/||T2|| : 0.0557 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 | 31 | | -0.038711 | | 7 6 | 1 1 | 24 | | 0.038711 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.998297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.011116 Printed all double excitations greater than 0.199691 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2388509159 6.4994640402 2 0.2786348506 7.5820399752 3 1.3515083676 36.7764134547 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.407776742077715 @@ 5 2 -192.367992807284566 @@ 5 3 -191.295119290294423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution : 2.0766 % ||T1||/||T2|| : 6.8671 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 | 56 | | 0.699261 | | 3 7 | 1 1 | 63 | | -0.699261 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033684 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.063197 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033684 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.063197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5719 % Double Excitation Contribution : 2.4281 % ||T1||/||T2|| : 6.3391 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 | 56 | | 0.697369 | | 3 7 | 1 1 | 63 | | 0.697370 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.050965 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.065308 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.050963 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.065307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197557 Printed all double excitations greater than 0.031165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.8004 % Double Excitation Contribution : 89.1996 % ||T1||/||T2|| : 0.3480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.282565 | | 5 1 | 1 2 | 15 | | 0.160865 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.666067 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.666064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.065728 Printed all double excitations greater than 0.188891 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1934009461 5.2627074498 2 0.2212440969 6.0203581247 3 1.3070669268 35.5671003339 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.453226711871707 @@ 5 2 -192.425383561038188 @@ 5 3 -191.339560731108406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4651 % Double Excitation Contribution (+/-): 0.1893 % / 0.3456 % ||T1||/||T2|| : 13.6369 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 | 56 | | 0.703187 | | 3 7 | 1 1 | 63 | | 0.703188 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.020555 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.016386 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019420 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.016385 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019420 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.020555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199464 Printed all double excitations greater than 0.014627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4028 % Double Excitation Contribution (+/-): 0.1636 % / 0.4336 % ||T1||/||T2|| : 12.9014 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 | 56 | | -0.704244 | | 3 7 | 1 1 | 63 | | 0.704250 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.024453 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019821 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.024454 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4438 % Double Excitation Contribution (+/-): 0.2975 % / 1.2587 % ||T1||/||T2|| : 7.9535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.849617 | | 5 1 | 1 2 | 15 | | 0.498197 | +-----------------------------------------------------------------------------+ | 5 5 1 5 | 13 3 1 1 | 13 43 | (-) 2911 | 0.031747 | | 5 5 1 5 | 6 3 2 1 | 20 43 | (-) 2918 | 0.031747 | | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.047442 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.047448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198438 Printed all double excitations greater than 0.024950 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3214920179 8.7482428199 2 0.4160671563 11.3217632466 3 1.1914107340 32.4199352335 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.325135640014082 @@ 6 2 -192.230560501653400 @@ 6 3 -191.455216923974973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7112 % Double Excitation Contribution : 2.2888 % ||T1||/||T2|| : 6.5339 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 | 39 | | 0.955161 | | 1 6 | 2 1 | 40 | | -0.250654 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.035346 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.071323 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.055729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution : 2.6239 % ||T1||/||T2|| : 6.0919 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 | 39 | | 0.244940 | | 1 6 | 2 1 | 40 | | 0.954286 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.037626 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.040638 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.077924 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.066036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1799 % Double Excitation Contribution : 1.8201 % ||T1||/||T2|| : 7.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 41 | | 0.700456 | | 4 7 | 1 1 | 52 | | 0.700457 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | 0.042988 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.042982 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.042920 | | 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | 0.042984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026982 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2926092749 7.9623034014 2 0.4076849141 11.0936708350 3 1.1601626309 31.5696310957 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.354018383078625 @@ 6 2 -192.238942743798077 @@ 6 3 -191.486465027019705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3533 % Double Excitation Contribution (+/-): 0.1969 % / 0.4498 % ||T1||/||T2|| : 12.3943 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 | 39 | | 0.972854 | | 1 6 | 2 1 | 40 | | -0.206215 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.028594 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022233 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1667 % Double Excitation Contribution (+/-): 0.2536 % / 0.5797 % ||T1||/||T2|| : 10.9092 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 | 39 | | 0.203193 | | 1 6 | 2 1 | 40 | | 0.972863 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.035914 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.029424 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5370 % Double Excitation Contribution (+/-): 0.1469 % / 0.3160 % ||T1||/||T2|| : 14.6629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 41 | | 0.696440 | | 4 7 | 1 1 | 52 | | -0.696124 | +-----------------------------------------------------------------------------+ | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.021740 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.016138 | | 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | 0.015350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.013608 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3214920382 8.7482433714 2 0.4160671560 11.3217632400 3 1.1914107296 32.4199351160 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.325135619748664 @@ 7 2 -192.230560501894416 @@ 7 3 -191.455216928292089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7112 % Double Excitation Contribution : 2.2888 % ||T1||/||T2|| : 6.5339 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 | 42 | | 0.955161 | | 1 7 | 2 1 | 43 | | -0.250653 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.035346 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.055729 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.071322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197698 Printed all double excitations greater than 0.030257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3761 % Double Excitation Contribution : 2.6239 % ||T1||/||T2|| : 6.0919 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 | 42 | | 0.244941 | | 1 7 | 2 1 | 43 | | 0.954286 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.040638 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.037626 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.066036 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.077924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197359 Printed all double excitations greater than 0.032397 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1797 % Double Excitation Contribution : 1.8203 % ||T1||/||T2|| : 7.3441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 44 | | 0.700454 | | 4 6 | 1 1 | 39 | | -0.700457 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.042979 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.042983 | | 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | -0.042991 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.042940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.198171 Printed all double excitations greater than 0.026984 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 43 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2926094700 7.9623087109 2 0.4076848630 11.0936694427 3 1.1601633465 31.5696505678 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.354018187957450 @@ 7 2 -192.238942794967215 @@ 7 3 -191.486464311434645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.1969 % / 0.4498 % ||T1||/||T2|| : 12.3943 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 | 42 | | 0.972853 | | 1 7 | 2 1 | 43 | | -0.206218 | +-----------------------------------------------------------------------------+ | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022234 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027901 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.028595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1667 % Double Excitation Contribution (+/-): 0.2536 % / 0.5797 % ||T1||/||T2|| : 10.9092 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 | 42 | | 0.203193 | | 1 7 | 2 1 | 43 | | 0.972863 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.029424 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033227 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.035913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199165 Printed all double excitations greater than 0.018257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5372 % Double Excitation Contribution (+/-): 0.1469 % / 0.3159 % ||T1||/||T2|| : 14.6659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 44 | | -0.696284 | | 4 6 | 1 1 | 39 | | -0.696284 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.021720 | | 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.015345 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.016111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.013606 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2388508456 6.4994621290 2 0.2437571683 6.6329699597 3 1.3562946673 36.9066552943 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.407776812311539 @@ 8 2 -192.402870489660899 @@ 8 3 -191.290332990613592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9234 % Double Excitation Contribution : 2.0766 % ||T1||/||T2|| : 6.8671 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 | 31 | | 0.699268 | | 3 6 | 1 1 | 24 | | 0.699254 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.049672 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.047205 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.047206 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.197913 Printed all double excitations greater than 0.028821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0566 % Double Excitation Contribution : 1.9434 % ||T1||/||T2|| : 7.1032 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 | 31 | | 0.699691 | | 3 6 | 1 1 | 24 | | -0.699677 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.049804 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.043470 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.043471 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.049804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198047 Printed all double excitations greater than 0.027881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0095 % Double Excitation Contribution : 99.9905 % ||T1||/||T2|| : 0.0098 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 | 31 | | -0.006339 | | 2 7 | 2 1 | 32 | | -0.002465 | | 3 6 | 1 1 | 24 | | 0.006338 | | 3 6 | 2 1 | 25 | | 0.002465 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.707048 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.707092 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199990 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2212441313 6.0203590609 2 0.2451246902 6.6701821242 3 1.3562497831 36.9054339321 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.425383526634988 @@ 8 2 -192.401502967736207 @@ 8 3 -191.290377874848417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4028 % Double Excitation Contribution (+/-): 0.1636 % / 0.4336 % ||T1||/||T2|| : 12.9016 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 | 31 | | 0.704247 | | 3 6 | 1 1 | 24 | | 0.704247 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022756 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.021516 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.021516 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9969 Printed all single excitations greater than 0.199402 Printed all double excitations greater than 0.015456 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3357 % Double Excitation Contribution (+/-): 0.1749 % / 0.4894 % ||T1||/||T2|| : 12.2283 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 | 31 | | 0.704248 | | 3 6 | 1 1 | 24 | | -0.704248 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023152 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023841 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023841 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.016301 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0158 % Double Excitation Contribution (+/-): 83.5089 % / 16.4752 % ||T1||/||T2|| : 0.0126 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 | 31 | | 0.004610 | | 2 7 | 2 1 | 32 | | -0.005412 | | 2 7 | 3 1 | 33 | | 0.005327 | | 3 6 | 1 1 | 24 | | -0.004610 | | 3 6 | 2 1 | 25 | | 0.005412 | | 3 6 | 3 1 | 26 | | -0.005327 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.913832 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.287011 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.287011 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002516 Printed all double excitations greater than 0.199984 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -192.6466276579299972 Iter. 1: Coupled cluster CCSD energy : -192.6394929197622048 Iter. 2: Coupled cluster CCSD energy : -192.6449471116334280 Iter. 3: Coupled cluster CCSD energy : -192.6451730961271380 Iter. 4: Coupled cluster CCSD energy : -192.6450385359746349 Iter. 5: Coupled cluster CCSD energy : -192.6450316164068113 Iter. 6: Coupled cluster CCSD energy : -192.6450287961010872 Iter. 7: Coupled cluster CCSD energy : -192.6450282226769275 Iter. 8: Coupled cluster CCSD energy : -192.6450281819571728 Iter. 9: Coupled cluster CCSD energy : -192.6450282269998411 Iter. 10: Coupled cluster CCSD energy : -192.6450282214511560 CCSD energy converged to within 0.10D-07 is -192.645028221451 Final 2-norm of the CC vector function: 3.63114897D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6466276579 Total CCSD energy: -192.6450282215 +--------------------------------------------+ ! 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: 12175 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 2 9.27107128D-01 3.12459022D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 9.27107128D-01-3.12459022D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74137426 2 0.92710713 3 0.92710713 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00312459 3 -0.00312459 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6602807282 17.9671525827 2 0.6928832457 18.8543122119 3 0.7511018395 20.4385207347 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.984747493205049 @@ 1 2 -191.952144975733574 @@ 1 3 -191.893926381979412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4315 % Double Excitation Contribution : 99.5685 % ||T1||/||T2|| : 0.0658 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 | 55 | | -0.045796 | | 7 7 | 1 1 | 62 | | -0.045796 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.416218 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.416218 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.751159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.013138 Printed all double excitations greater than 0.199568 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4622 % Double Excitation Contribution : 71.5378 % ||T1||/||T2|| : 0.6308 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 | 55 | | -0.376817 | | 7 7 | 1 1 | 62 | | 0.376817 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.489765 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.489765 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.201877 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.205310 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.201877 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.205310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.106700 Printed all double excitations greater than 0.169160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2226 % Double Excitation Contribution : 25.7774 % ||T1||/||T2|| : 1.6969 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 | 55 | | -0.608683 | | 7 7 | 1 1 | 62 | | 0.608683 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.103350 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.103350 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.211744 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.143870 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.211744 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.143870 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.208421 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.208420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.172305 Printed all double excitations greater than 0.101543 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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 0.6666032720 18.1391977502 2 0.6800314539 18.5045971671 3 0.6980795967 18.9957121161 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -191.978424949442740 @@ 1 2 -191.964996767544875 @@ 1 3 -191.946948624707375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6381 % Double Excitation Contribution (+/-): 4.1896 % / 0.1723 % ||T1||/||T2|| : 4.6825 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 | 55 | | 0.686661 | | 7 7 | 1 1 | 62 | | 0.686661 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.200208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0307 % Double Excitation Contribution (+/-): 0.0217 % / 83.9476 % ||T1||/||T2|| : 0.4369 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 | 55 | | 0.282697 | | 7 7 | 1 1 | 62 | | -0.282697 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.904409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.080077 Printed all double excitations greater than 0.183270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9384 % Double Excitation Contribution (+/-): 0.1090 % / 12.9526 % ||T1||/||T2|| : 2.5799 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 | 55 | | -0.658212 | | 7 7 | 1 1 | 62 | | 0.658212 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.299783 | | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.188774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.186481 Printed all double excitations greater than 0.072282 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.2682131622 7.2984514060 2 0.7567614103 20.5925254914 3 0.8496517162 23.1201992945 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.376815059279693 @@ 2 2 -191.888266811134827 @@ 2 3 -191.795376505240029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution : 3.3760 % ||T1||/||T2|| : 5.3499 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 | 38 | | 0.981334 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.039154 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.102496 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.075562 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.050605 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.036966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution : 99.9919 % ||T1||/||T2|| : 0.0090 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 | 15 | | 0.005419 | | 1 2 | 2 1 | 16 | | -0.002427 | | 2 1 | 1 2 | 8 | | -0.004853 | | 5 6 | 2 1 | 39 | | -0.003273 | | 5 6 | 3 1 | 40 | | 0.002414 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.381700 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.329846 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.205707 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.780549 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.247703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9928 % Double Excitation Contribution : 99.0072 % ||T1||/||T2|| : 0.1001 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 | 38 | | 0.047571 | | 5 6 | 2 1 | 39 | | 0.086947 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.722449 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.427635 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.242733 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.292947 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.295799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.019928 Printed all double excitations greater than 0.199005 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.2481135347 6.7515127193 2 0.6970160262 18.9667708881 3 0.7518498486 20.4588750974 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.396914686791320 @@ 2 2 -191.948012195300919 @@ 2 3 -191.893178372889906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2310 % / 0.6929 % ||T1||/||T2|| : 10.3551 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 | 38 | | 0.991797 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.043075 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.029413 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.039097 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.020724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0010 % Double Excitation Contribution (+/-): 39.9322 % / 60.0667 % ||T1||/||T2|| : 0.0032 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 | 15 | | 0.001284 | | 2 1 | 1 1 | 1 | | 0.000895 | | 2 1 | 1 2 | 8 | | 0.001844 | | 5 6 | 3 1 | 40 | | -0.001017 | | 6 5 | 1 1 | 31 | | 0.001275 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.553718 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.584468 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.227482 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.227207 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.400070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.000636 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4513 % Double Excitation Contribution (+/-): 57.1658 % / 42.3830 % ||T1||/||T2|| : 0.0673 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 | 38 | | 0.045288 | | 5 6 | 2 1 | 39 | | 0.047694 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.505331 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.693695 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.287328 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.305908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.013435 Printed all double excitations greater than 0.199548 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.2682131620 7.2984514005 2 0.7567614048 20.5925253415 3 0.8496517158 23.1201992837 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.376815059481544 @@ 3 2 -191.888266816641647 @@ 3 3 -191.795376505636682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6240 % Double Excitation Contribution : 3.3760 % ||T1||/||T2|| : 5.3499 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 | 41 | | 0.981334 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.039154 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.075562 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.102496 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.036966 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.050605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196595 Printed all double excitations greater than 0.036748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0081 % Double Excitation Contribution : 99.9919 % ||T1||/||T2|| : 0.0090 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 | 18 | | 0.005419 | | 1 3 | 2 1 | 19 | | -0.002427 | | 3 1 | 1 2 | 8 | | -0.004853 | | 5 7 | 2 1 | 42 | | -0.003273 | | 5 7 | 3 1 | 43 | | 0.002414 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.329801 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.381656 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.205717 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.780594 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.247693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9928 % Double Excitation Contribution : 99.0072 % ||T1||/||T2|| : 0.1001 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 | 41 | | 0.047571 | | 5 7 | 2 1 | 42 | | 0.086947 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.427604 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.722479 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.242739 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.292916 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.295792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.019928 Printed all double excitations greater than 0.199005 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.2481135333 6.7515126811 2 0.6970160070 18.9667703658 3 0.7518498482 20.4588750877 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.396914688194812 @@ 3 2 -191.948012214494014 @@ 3 3 -191.893178373246229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0760 % Double Excitation Contribution (+/-): 0.2310 % / 0.6929 % ||T1||/||T2|| : 10.3551 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 | 41 | | 0.991797 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.039097 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.043075 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.029413 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.020724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0010 % Double Excitation Contribution (+/-): 39.9323 % / 60.0667 % ||T1||/||T2|| : 0.0032 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 | 18 | | -0.001285 | | 3 1 | 1 1 | 1 | | -0.000895 | | 3 1 | 1 2 | 8 | | -0.001845 | | 5 7 | 3 1 | 43 | | 0.001017 | | 7 5 | 1 1 | 31 | | -0.001276 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.227862 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.553339 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.584466 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.400450 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.227212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.000637 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4513 % Double Excitation Contribution (+/-): 57.1658 % / 42.3830 % ||T1||/||T2|| : 0.0673 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 | 41 | | -0.045288 | | 5 7 | 2 1 | 42 | | -0.047694 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.505366 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.693696 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.305872 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.287328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.013435 Printed all double excitations greater than 0.199548 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.6928831996 18.8543109576 2 0.7192838094 19.5727080945 3 0.7511015901 20.4385139477 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.952145021825430 @@ 4 2 -191.925744412016144 @@ 4 3 -191.893926631396710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.6589 % Double Excitation Contribution : 82.3411 % ||T1||/||T2|| : 0.4631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.296810 | | 7 6 | 1 1 | 24 | | -0.296810 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.318028 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.272323 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.499231 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.499231 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.272323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.084045 Printed all double excitations greater than 0.181484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7415 % Double Excitation Contribution : 35.2585 % ||T1||/||T2|| : 1.3551 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 | 31 | | 0.568262 | | 7 6 | 1 1 | 24 | | -0.568262 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.291003 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.291003 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.291003 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.291003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.160924 Printed all double excitations greater than 0.118758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.6452 % Double Excitation Contribution : 38.3548 % ||T1||/||T2|| : 1.2678 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 | 31 | | 0.554719 | | 7 6 | 1 1 | 24 | | 0.554719 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.385940 | | 4 1 6 6 | 2 4 1 1 | 40 42 | 7686 | 0.131117 | | 4 1 6 6 | 1 5 1 1 | 39 43 | 7739 | 0.131117 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.284126 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.284126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.157029 Printed all double excitations greater than 0.123862 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.6697715568 18.2254111655 2 0.6800313640 18.5045947216 3 0.6980797544 18.9957164054 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -191.975256664630990 @@ 4 2 -191.964996857417162 @@ 4 3 -191.946948467078812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.9964 % Double Excitation Contribution (+/-): 0.1004 % / 80.9031 % ||T1||/||T2|| : 0.4843 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 | 31 | | -0.307754 | | 7 6 | 1 1 | 24 | | 0.307754 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.390646 | | 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | -0.183932 | | 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | -0.183932 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.524013 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.524013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.087170 Printed all double excitations greater than 0.180004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0325 % Double Excitation Contribution (+/-): 0.0217 % / 83.9458 % ||T1||/||T2|| : 0.4370 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 | 31 | | -0.282713 | | 7 6 | 1 1 | 24 | | -0.282713 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.422204 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.482195 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.482195 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.422204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.080081 Printed all double excitations greater than 0.183268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9384 % Double Excitation Contribution (+/-): 0.1090 % / 12.9526 % ||T1||/||T2|| : 2.5799 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 | 31 | | 0.658212 | | 7 6 | 1 1 | 24 | | 0.658212 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.244278 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.244278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.186481 Printed all double excitations greater than 0.072282 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 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 0.2381321249 6.4799047432 2 0.2781161405 7.5679251548 3 0.8784205250 23.9030384044 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.406896096558086 @@ 5 2 -192.366912080926681 @@ 5 3 -191.766607696426803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4344 % Double Excitation Contribution : 2.5656 % ||T1||/||T2|| : 6.1626 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 | 56 | | 0.697493 | | 3 7 | 1 1 | 63 | | -0.697494 | +-----------------------------------------------------------------------------+ | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.077410 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.077410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1873 % Double Excitation Contribution : 2.8127 % ||T1||/||T2|| : 5.8781 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 | 56 | | 0.695941 | | 3 7 | 1 1 | 63 | | 0.695941 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.050449 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.075490 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.050449 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.075490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197167 Printed all double excitations greater than 0.033542 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0850 % Double Excitation Contribution : 99.9150 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | 0.024911 | | 1 5 | 2 1 | 44 | | -0.006070 | | 2 6 | 1 1 | 56 | | 0.005999 | | 3 7 | 1 1 | 63 | | 0.005999 | | 5 1 | 1 2 | 15 | | 0.008913 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.562560 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.393883 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.562538 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.393867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.005832 Printed all double excitations greater than 0.199915 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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 0.1924071727 5.2356655001 2 0.2211033643 6.0165285962 3 0.8319393210 22.6382205040 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.452621048786000 @@ 5 2 -192.423924857147114 @@ 5 3 -191.813088900416830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4527 % Double Excitation Contribution (+/-): 0.1727 % / 0.3746 % ||T1||/||T2|| : 13.4799 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 | 56 | | 0.703071 | | 3 7 | 1 1 | 63 | | 0.703071 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.020912 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.016292 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022045 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.016292 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022045 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.020912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3762 % Double Excitation Contribution (+/-): 0.1232 % / 0.5006 % ||T1||/||T2|| : 12.6214 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 | 56 | | -0.704119 | | 3 7 | 1 1 | 63 | | 0.704119 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.027561 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022157 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.027561 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1366 % Double Excitation Contribution (+/-): 0.0362 % / 99.8272 % ||T1||/||T2|| : 0.0370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 43 | | -0.032223 | | 1 5 | 2 1 | 44 | | 0.011309 | | 5 1 | 1 2 | 15 | | 0.009041 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.686598 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.686755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.007391 Printed all double excitations greater than 0.199863 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.3206804273 8.7261583171 2 0.4157058817 11.3119324655 3 0.7467591542 20.3203502565 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.324347794106160 @@ 6 2 -192.229322339744840 @@ 6 3 -191.898269067278790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0793 % Double Excitation Contribution : 2.9207 % ||T1||/||T2|| : 5.7653 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 | 39 | | 0.953127 | | 1 6 | 2 1 | 40 | | -0.245530 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.035277 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.061614 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.037321 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.077543 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6627 % Double Excitation Contribution : 3.3373 % ||T1||/||T2|| : 5.3819 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 | 39 | | 0.234916 | | 1 6 | 2 1 | 40 | | 0.952960 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.059608 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.067905 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.088847 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.064523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3593 % Double Excitation Contribution : 99.6407 % ||T1||/||T2|| : 0.0600 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 | 39 | | 0.057073 | | 1 6 | 2 1 | 40 | | 0.014464 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.709203 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.649702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.011988 Printed all double excitations greater than 0.199640 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.2920303487 7.9465500194 2 0.4075049505 11.0887737757 3 0.7221469956 19.6506193533 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.352997872751132 @@ 6 2 -192.237523270945047 @@ 6 3 -191.922881225850887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2941 % Double Excitation Contribution (+/-): 0.1653 % / 0.5407 % ||T1||/||T2|| : 11.8598 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 | 39 | | 0.972812 | | 1 6 | 2 1 | 40 | | -0.204657 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.019944 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032951 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.019667 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0218 % Double Excitation Contribution (+/-): 0.2439 % / 0.7344 % ||T1||/||T2|| : 10.0610 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 | 40 | | 0.973007 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.031789 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029956 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.038540 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024700 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.033383 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.027740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1760 % Double Excitation Contribution (+/-): 13.3837 % / 86.4403 % ||T1||/||T2|| : 0.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.039056 | | 2 5 | 1 1 | 32 | | 0.011126 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.527158 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.359079 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.726493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008390 Printed all double excitations greater than 0.199824 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 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 0.3206804273 8.7261583171 2 0.4157058817 11.3119324641 3 0.7467591543 20.3203502589 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.324347794105250 @@ 7 2 -192.229322339795800 @@ 7 3 -191.898269067191336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0793 % Double Excitation Contribution : 2.9207 % ||T1||/||T2|| : 5.7653 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 | 42 | | 0.953127 | | 1 7 | 2 1 | 43 | | -0.245530 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.061614 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.037321 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.035277 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053066 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.077543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197058 Printed all double excitations greater than 0.034180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6627 % Double Excitation Contribution : 3.3373 % ||T1||/||T2|| : 5.3819 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 | 42 | | 0.234916 | | 1 7 | 2 1 | 43 | | 0.952960 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.067905 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.059608 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.064523 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.088847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196634 Printed all double excitations greater than 0.036537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3593 % Double Excitation Contribution : 99.6407 % ||T1||/||T2|| : 0.0600 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 | 42 | | 0.057073 | | 1 7 | 2 1 | 43 | | 0.014464 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.709203 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.649702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.011988 Printed all double excitations greater than 0.199640 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 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 0.2920303494 7.9465500375 2 0.4075049501 11.0887737654 3 0.7221469942 19.6506193166 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.352997872087457 @@ 7 2 -192.237523271323795 @@ 7 3 -191.922881227202197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2941 % Double Excitation Contribution (+/-): 0.1653 % / 0.5407 % ||T1||/||T2|| : 11.8598 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 | 42 | | 0.972812 | | 1 7 | 2 1 | 43 | | -0.204657 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.019944 | | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.019667 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028225 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199293 Printed all double excitations greater than 0.016804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0218 % Double Excitation Contribution (+/-): 0.2439 % / 0.7344 % ||T1||/||T2|| : 10.0610 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 | 43 | | 0.973007 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029955 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.027740 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.031789 | | 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024700 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.033383 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.038540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1760 % Double Excitation Contribution (+/-): 13.3837 % / 86.4403 % ||T1||/||T2|| : 0.0420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.039056 | | 3 5 | 1 1 | 32 | | 0.011126 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.527075 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.359079 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.726577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.008390 Printed all double excitations greater than 0.199824 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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 0.2381321246 6.4799047365 2 0.2431851912 6.6174056706 3 0.8391650132 22.8348415900 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.406896096804473 @@ 8 2 -192.401843030300597 @@ 8 3 -191.805863208240055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4344 % Double Excitation Contribution : 2.5656 % ||T1||/||T2|| : 6.1626 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 | 31 | | 0.697493 | | 3 6 | 1 1 | 24 | | 0.697494 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.059245 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.050009 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.050009 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032035 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6668 % Double Excitation Contribution : 2.3332 % ||T1||/||T2|| : 6.4699 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 | 31 | | 0.698264 | | 3 6 | 1 1 | 24 | | -0.698263 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.059352 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.045707 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.045707 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.059352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0344 % Double Excitation Contribution : 99.9656 % ||T1||/||T2|| : 0.0185 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 | 31 | | -0.012876 | | 3 6 | 1 1 | 24 | | 0.012876 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.686690 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.686707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.003708 Printed all double excitations greater than 0.199966 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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 0.2211033631 6.0165285642 2 0.2449222267 6.6646728134 3 0.7999032151 21.7664737158 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.423924858324312 @@ 8 2 -192.400105994710685 @@ 8 3 -191.845125006390646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3762 % Double Excitation Contribution (+/-): 0.1232 % / 0.5006 % ||T1||/||T2|| : 12.6214 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 | 31 | | 0.704119 | | 3 6 | 1 1 | 24 | | 0.704119 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.026071 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.023647 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023647 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2929 % Double Excitation Contribution (+/-): 0.1363 % / 0.5708 % ||T1||/||T2|| : 11.8498 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 | 31 | | 0.704069 | | 3 6 | 1 1 | 24 | | -0.704069 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025980 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.025562 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.025562 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0744 % Double Excitation Contribution (+/-): 84.3374 % / 15.5881 % ||T1||/||T2|| : 0.0273 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 | 31 | | -0.019045 | | 3 6 | 1 1 | 24 | | 0.019045 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.898536 | | 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.229055 | | 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.229055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.005457 Printed all double excitations greater than 0.199926 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -192.6450282214511560 Iter. 1: Coupled cluster CC3 energy : -192.6544522609724481 Iter. 2: Coupled cluster CC3 energy : -192.6542987765784858 Iter. 3: Coupled cluster CC3 energy : -192.6546143253358707 Iter. 4: Coupled cluster CC3 energy : -192.6546435030227826 Iter. 5: Coupled cluster CC3 energy : -192.6546210612462744 Iter. 6: Coupled cluster CC3 energy : -192.6546256882695332 Iter. 7: Coupled cluster CC3 energy : -192.6546254914418057 Iter. 8: Coupled cluster CC3 energy : -192.6546253370980253 Iter. 9: Coupled cluster CC3 energy : -192.6546253692838775 Iter. 10: Coupled cluster CC3 energy : -192.6546253630549757 CC3 energy converged to within 0.10D-07 is -192.654625363055 Final 2-norm of the CC vector function: 3.66426387D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6450282215 Total CC3 energy: -192.6546253631 +--------------------------------------------+ ! 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: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.751102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4911319843 13.3643811221 2 0.5353236274 14.5668969025 3 0.5875438553 15.9878815881 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.163493378774660 @@ 1 2 -192.119301735632462 @@ 1 3 -192.067081507707826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0542 % Double Excitation Contribution : 99.9458 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.016136 | | 7 7 | 1 1 | 62 | | -0.016136 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.366876 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.366876 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.822322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.004656 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5196 % Double Excitation Contribution : 97.4804 % ||T1||/||T2|| : 0.1608 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 | 55 | | -0.112007 | | 7 7 | 1 1 | 62 | | 0.112007 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532761 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532761 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.277251 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250130 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.277251 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250130 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.224682 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.224682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.031746 Printed all double excitations greater than 0.197464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1976 % Double Excitation Contribution : 98.8024 % ||T1||/||T2|| : 0.1101 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 | 55 | | -0.075126 | | 7 7 | 1 1 | 62 | | -0.075126 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.404964 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.464748 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.404964 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.270450 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.234990 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.270450 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.234990 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.258376 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.258376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.021887 Printed all double excitations greater than 0.198799 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498859 13.574654 2 0.542563 14.763884 3 0.595803 16.212636 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498492 13.564661 2 0.542221 14.754581 3 0.595412 16.201992 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.595412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498509 13.565115 2 0.542237 14.755006 3 0.595430 16.202467 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.059195627187393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0624 % Double Excitation Contribution : 99.9376 % ||T1||/||T2|| : 0.0250 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 | 55 | | -0.017338 | | 7 7 | 1 1 | 62 | | -0.017338 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.370650 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.370650 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.818224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.004997 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6464 % Double Excitation Contribution : 97.3536 % ||T1||/||T2|| : 0.1649 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 | 55 | | -0.114796 | | 7 7 | 1 1 | 62 | | 0.114796 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532634 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532634 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.276920 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250590 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.276920 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250590 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.222991 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.222991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.032536 Printed all double excitations greater than 0.197336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2074 % Double Excitation Contribution : 98.7926 % ||T1||/||T2|| : 0.1106 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 | 55 | | -0.075432 | | 7 7 | 1 1 | 62 | | -0.075432 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.396348 | | 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.436145 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.396348 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.277861 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.240376 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.277861 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.240376 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.274874 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.274874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.021976 Printed all double excitations greater than 0.198789 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= 0.542237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500838 13.628502 2 0.544422 14.814478 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= 0.544422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500751 13.626128 2 0.544338 14.812188 Converged root to diff. 0.000084 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.110287446527906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0650 % Double Excitation Contribution : 99.9350 % ||T1||/||T2|| : 0.0255 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 | 55 | | -0.017701 | | 7 7 | 1 1 | 62 | | -0.017701 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.371747 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.371747 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.816987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.005100 Printed all double excitations greater than 0.199935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6839 % Double Excitation Contribution : 97.3161 % ||T1||/||T2|| : 0.1661 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 | 55 | | -0.115607 | | 7 7 | 1 1 | 62 | | 0.115607 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.532621 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.532621 | | 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.276803 | | 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | 0.250718 | | 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.276803 | | 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.250718 | | 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | 0.222456 | | 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.222456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.032765 Printed all double excitations greater than 0.197298 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502591 13.676197 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502517 13.674186 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.152108248321156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0671 % Double Excitation Contribution : 99.9329 % ||T1||/||T2|| : 0.0259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | -0.017987 | | 7 7 | 1 1 | 62 | | -0.017987 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.372586 | | 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.372586 | | 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | 0.816049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.005181 Printed all double excitations greater than 0.199933 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 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= 0.698080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5097370166 13.8706498056 2 0.5144816565 13.9997580240 3 0.5507090716 14.9855561361 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -192.144888346423642 @@ 1 2 -192.140143706554511 @@ 1 3 -192.103916291423872 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3462 % Double Excitation Contribution (+/-): 0.0037 % / 99.6502 % ||T1||/||T2|| : 0.0589 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 | 55 | | 0.041492 | | 7 7 | 1 1 | 62 | | -0.041492 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.011768 Printed all double excitations greater than 0.199654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2341 % Double Excitation Contribution (+/-): 95.6287 % / 0.1372 % ||T1||/||T2|| : 0.2103 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 | 55 | | -0.144556 | | 7 7 | 1 1 | 62 | | -0.144556 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.973963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.041154 Printed all double excitations greater than 0.195720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4006 % Double Excitation Contribution (+/-): 0.1303 % / 92.4691 % ||T1||/||T2|| : 0.2827 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 | 55 | | 0.191953 | | 7 7 | 1 1 | 62 | | -0.191953 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.956249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.054408 Printed all double excitations greater than 0.192457 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516436 14.052944 2 0.522547 14.219227 3 0.558146 15.187929 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516115 14.044199 2 0.522162 14.208750 3 0.557791 15.178261 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516130 14.044617 2 0.522180 14.209237 3 0.557807 15.178701 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -192.096818343737851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3524 % Double Excitation Contribution (+/-): 0.0036 % / 99.6439 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 55 | | 0.041865 | | 7 7 | 1 1 | 62 | | -0.041865 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011873 Printed all double excitations greater than 0.199647 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5840 % Double Excitation Contribution (+/-): 95.2776 % / 0.1384 % ||T1||/||T2|| : 0.2192 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 | 55 | | -0.150413 | | 7 7 | 1 1 | 62 | | -0.150413 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.972077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.042821 Printed all double excitations greater than 0.195362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9254 % Double Excitation Contribution (+/-): 0.1316 % / 91.9430 % ||T1||/||T2|| : 0.2934 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 | 55 | | 0.198647 | | 7 7 | 1 1 | 62 | | -0.198647 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.953436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056304 Printed all double excitations greater than 0.191911 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517653 14.086047 2 0.524005 14.258892 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.524005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517576 14.083950 2 0.523915 14.256459 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -192.130710131174851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3542 % Double Excitation Contribution (+/-): 0.0036 % / 99.6421 % ||T1||/||T2|| : 0.0596 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 | 55 | | 0.041973 | | 7 7 | 1 1 | 62 | | -0.041973 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011904 Printed all double excitations greater than 0.199645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6747 % Double Excitation Contribution (+/-): 95.1866 % / 0.1387 % ||T1||/||T2|| : 0.2214 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 | 55 | | -0.151893 | | 7 7 | 1 1 | 62 | | -0.151893 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.971589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.043242 Printed all double excitations greater than 0.195269 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517847 14.091345 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.517836 14.091034 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -192.136789368856853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3548 % Double Excitation Contribution (+/-): 0.0036 % / 99.6415 % ||T1||/||T2|| : 0.0597 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 | 55 | | 0.042008 | | 7 7 | 1 1 | 62 | | -0.042008 | +-----------------------------------------------------------------------------+ | 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.990423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011913 Printed all double excitations greater than 0.199645 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.849652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2687339570 7.3126229547 2 0.5634939402 15.3334501058 3 0.6680161759 18.1776448214 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.385891406037217 @@ 2 2 -192.091131422890214 @@ 2 3 -191.986609187137134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1134 % Double Excitation Contribution : 4.8866 % ||T1||/||T2|| : 4.4118 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 | 38 | | 0.973487 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.118790 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.090774 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.074399 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.059156 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.048498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0542 % Double Excitation Contribution : 99.9458 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.022141 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.271284 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.442674 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.206378 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.781865 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.234800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004658 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7924 % Double Excitation Contribution : 99.2076 % ||T1||/||T2|| : 0.0894 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 | 38 | | 0.069219 | | 5 6 | 2 1 | 39 | | 0.055212 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.668770 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.420214 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.243045 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.374023 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.329369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.017804 Printed all double excitations greater than 0.199206 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.668016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268498 7.306198 2 0.573702 15.611217 3 0.677377 18.432363 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268508 7.306463 2 0.573211 15.597870 3 0.676927 18.420128 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268507 7.306439 2 0.573234 15.598501 3 0.676949 18.420714 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -191.977676545573871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2323 % Double Excitation Contribution : 4.7677 % ||T1||/||T2|| : 4.4693 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 | 38 | | 0.974105 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.117872 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.089797 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.072538 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.057105 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.047210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195174 Printed all double excitations greater than 0.043670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0442 % Double Excitation Contribution : 99.9558 % ||T1||/||T2|| : 0.0210 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 | 15 | | 0.004613 | | 5 6 | 1 1 | 38 | | 0.019786 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.279794 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.433337 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.207811 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.782376 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.237682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.004206 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7838 % Double Excitation Contribution : 99.2162 % ||T1||/||T2|| : 0.0889 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 | 38 | | 0.067564 | | 5 6 | 2 1 | 39 | | 0.056459 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.672844 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.421965 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.241963 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.369820 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.326212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.017706 Printed all double excitations greater than 0.199215 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= 0.573234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268391 7.303299 2 0.578477 15.741151 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= 0.578477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268400 7.303546 2 0.578230 15.734425 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= 0.578230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268400 7.303533 2 0.578241 15.734739 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.076384321563893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2930 % Double Excitation Contribution : 4.7070 % ||T1||/||T2|| : 4.4995 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 | 38 | | 0.974420 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043435 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.117375 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.089276 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.071584 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.056079 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.046577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0397 % Double Excitation Contribution : 99.9603 % ||T1||/||T2|| : 0.0199 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 | 15 | | 0.004624 | | 5 6 | 1 1 | 38 | | 0.018637 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.284138 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.428580 | | 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.208444 | | 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.782581 | | 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.239105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.003987 Printed all double excitations greater than 0.199960 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268112 7.295697 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268112 7.295686 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -192.386513831167321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4410 % Double Excitation Contribution : 4.5590 % ||T1||/||T2|| : 4.5754 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 | 38 | | 0.975190 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043065 | | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.116113 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.087968 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.069245 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053654 | | 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | -0.045008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042704 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.751850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497642867 6.7964319663 2 0.5263996638 14.3240634998 3 0.5729279466 15.5901624791 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -192.404861076392280 @@ 2 2 -192.128225699251317 @@ 2 3 -192.081697416471343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6647 % Double Excitation Contribution (+/-): 0.3419 % / 0.9934 % ||T1||/||T2|| : 8.5959 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 | 38 | | 0.989589 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050655 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035901 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.046453 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | -0.023182 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.032104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution (+/-): 56.7948 % / 43.1859 % ||T1||/||T2|| : 0.0139 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 | 38 | | 0.012854 | | 5 6 | 2 1 | 39 | | 0.003774 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.457104 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.707283 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.217578 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.249200 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.342232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.002781 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6122 % Double Excitation Contribution (+/-): 42.1952 % / 57.1926 % ||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 | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.072604 | | 5 6 | 2 1 | 39 | | 0.026667 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.527211 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.607529 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.199968 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.221085 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.426835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.015648 Printed all double excitations greater than 0.199387 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249485 6.788819 2 0.534466 14.543561 3 0.581537 15.824440 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249495 6.789108 2 0.534101 14.533638 3 0.581148 15.813852 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249494 6.789072 2 0.534118 14.534087 3 0.581166 15.814332 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -192.073459355326946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6962 % Double Excitation Contribution (+/-): 0.3325 % / 0.9713 % ||T1||/||T2|| : 8.7006 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 | 38 | | 0.989756 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050216 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035460 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.046037 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.031240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0155 % Double Excitation Contribution (+/-): 55.3965 % / 44.5880 % ||T1||/||T2|| : 0.0125 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 | 38 | | 0.011358 | | 5 6 | 2 1 | 39 | | 0.003577 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.464629 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.697489 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.219115 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.248700 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.348312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.002490 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5852 % Double Excitation Contribution (+/-): 43.5843 % / 55.8306 % ||T1||/||T2|| : 0.0767 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 | 38 | | 0.070379 | | 5 6 | 2 1 | 39 | | 0.027525 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.522967 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.616194 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.227896 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | 0.420991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.015300 Printed all double excitations greater than 0.199414 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= 0.534118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249428 6.787284 2 0.536083 14.587570 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= 0.536083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249435 6.787465 2 0.536003 14.585371 Converged root to diff. 0.000081 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -192.118622823786410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7036 % Double Excitation Contribution (+/-): 0.3303 % / 0.9661 % ||T1||/||T2|| : 8.7258 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 | 38 | | 0.989796 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.050097 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.035345 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045914 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.031056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0147 % Double Excitation Contribution (+/-): 55.0584 % / 44.9269 % ||T1||/||T2|| : 0.0121 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 | 15 | | 0.002453 | | 5 6 | 1 1 | 38 | | 0.011005 | | 5 6 | 2 1 | 39 | | 0.003528 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.466390 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.695143 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.219546 | | 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.248459 | | 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.349822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.002421 Printed all double excitations greater than 0.199985 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249086 6.777975 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249085 6.777949 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -192.405540297011413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7434 % Double Excitation Contribution (+/-): 0.3188 % / 0.9378 % ||T1||/||T2|| : 8.8646 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 | 38 | | 0.990009 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.049516 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.034786 | | 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.045360 | | 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.029911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022419 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.849652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2687339571 7.3126229558 2 0.5634939402 15.3334501079 3 0.6680161758 18.1776448194 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.385891405995181 @@ 3 2 -192.091131422812765 @@ 3 3 -191.986609187211229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1134 % Double Excitation Contribution : 4.8866 % ||T1||/||T2|| : 4.4118 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 | 41 | | 0.973487 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.090774 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.118790 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.059156 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.074399 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.048498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.195052 Printed all double excitations greater than 0.044211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0542 % Double Excitation Contribution : 99.9458 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.022141 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.442668 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.271279 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.206379 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.781870 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.234799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.004658 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7924 % Double Excitation Contribution : 99.2076 % ||T1||/||T2|| : 0.0894 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 | 41 | | 0.069219 | | 5 7 | 2 1 | 42 | | 0.055212 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.420182 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.668801 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.243053 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.373992 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.329361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.017804 Printed all double excitations greater than 0.199206 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.668016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268498 7.306198 2 0.573702 15.611217 3 0.677377 18.432363 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.677377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268508 7.306463 2 0.573211 15.597870 3 0.676927 18.420128 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.676927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268507 7.306439 2 0.573234 15.598501 3 0.676949 18.420714 Converged root to diff. -0.000022 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -191.977676545680737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2323 % Double Excitation Contribution : 4.7677 % ||T1||/||T2|| : 4.4693 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 | 41 | | 0.974105 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.089797 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.117872 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.057105 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.072538 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.047210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195174 Printed all double excitations greater than 0.043670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0442 % Double Excitation Contribution : 99.9558 % ||T1||/||T2|| : 0.0210 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 | 18 | | 0.004613 | | 5 7 | 1 1 | 41 | | 0.019786 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.433337 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.279793 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.207811 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.782376 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.237682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.004206 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7838 % Double Excitation Contribution : 99.2162 % ||T1||/||T2|| : 0.0889 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 | 41 | | 0.067564 | | 5 7 | 2 1 | 42 | | 0.056459 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.421936 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.672873 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.241970 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.369791 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.326205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.017706 Printed all double excitations greater than 0.199215 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= 0.573234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268391 7.303299 2 0.578477 15.741151 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= 0.578477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268400 7.303546 2 0.578230 15.734425 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= 0.578230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268400 7.303533 2 0.578241 15.734739 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.076384321563921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2930 % Double Excitation Contribution : 4.7070 % ||T1||/||T2|| : 4.4995 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 | 41 | | 0.974420 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043435 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.089276 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.117375 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.056079 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.071584 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.046577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.195236 Printed all double excitations greater than 0.043391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0397 % Double Excitation Contribution : 99.9603 % ||T1||/||T2|| : 0.0199 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 | 18 | | 0.004624 | | 5 7 | 1 1 | 41 | | 0.018637 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.428580 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.284138 | | 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.208444 | | 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.782581 | | 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.239105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.003987 Printed all double excitations greater than 0.199960 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268112 7.295697 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.268112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.268112 7.295686 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.386513831167207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4410 % Double Excitation Contribution : 4.5590 % ||T1||/||T2|| : 4.5754 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 | 41 | | 0.975190 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043065 | | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.087968 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.116113 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053654 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.069245 | | 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | -0.045008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.751850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2497642906 6.7964320727 2 0.5263996572 14.3240633213 3 0.5729279437 15.5901624002 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -192.404861072480543 @@ 3 2 -192.128225705809996 @@ 3 3 -192.081697419369675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6647 % Double Excitation Contribution (+/-): 0.3419 % / 0.9934 % ||T1||/||T2|| : 8.5959 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 | 41 | | 0.989589 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.046453 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050655 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035901 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.032101 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.023182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198660 Printed all double excitations greater than 0.023111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution (+/-): 56.7948 % / 43.1859 % ||T1||/||T2|| : 0.0139 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 | 41 | | -0.012854 | | 5 7 | 2 1 | 42 | | -0.003776 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.217782 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.456896 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.707282 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.342443 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.249202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.002782 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6122 % Double Excitation Contribution (+/-): 42.1952 % / 57.1927 % ||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 | | +=============================================================================+ | 5 7 | 1 1 | 41 | | -0.072603 | | 5 7 | 2 1 | 42 | | -0.026666 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.199835 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.527342 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.607530 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.426706 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.221083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.015648 Printed all double excitations greater than 0.199387 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.572928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249484 6.788818 2 0.534466 14.543561 3 0.581537 15.824439 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249495 6.789109 2 0.534101 14.533638 3 0.581148 15.813853 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249494 6.789072 2 0.534118 14.534087 3 0.581166 15.814332 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -192.073459344882281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6962 % Double Excitation Contribution (+/-): 0.3325 % / 0.9713 % ||T1||/||T2|| : 8.7006 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 | 41 | | 0.989756 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.046037 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050216 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035460 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.031236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198692 Printed all double excitations greater than 0.022837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0155 % Double Excitation Contribution (+/-): 55.3965 % / 44.5880 % ||T1||/||T2|| : 0.0125 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 | 41 | | -0.011358 | | 5 7 | 2 1 | 42 | | -0.003577 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.219224 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.464520 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.697489 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.348417 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.248700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.002490 Printed all double excitations greater than 0.199985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5852 % Double Excitation Contribution (+/-): 43.5844 % / 55.8304 % ||T1||/||T2|| : 0.0767 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 | 41 | | -0.070380 | | 5 7 | 2 1 | 42 | | -0.027525 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.523291 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.616194 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.420657 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.227898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.015300 Printed all double excitations greater than 0.199414 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= 0.534118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249428 6.787283 2 0.536083 14.587570 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= 0.536083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249435 6.787465 2 0.536003 14.585371 Converged root to diff. 0.000081 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -192.118622827196589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7036 % Double Excitation Contribution (+/-): 0.3303 % / 0.9661 % ||T1||/||T2|| : 8.7258 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 | 41 | | 0.989796 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045914 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.050097 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.035345 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.031056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0147 % Double Excitation Contribution (+/-): 55.0585 % / 44.9268 % ||T1||/||T2|| : 0.0121 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 | 18 | | -0.002453 | | 5 7 | 1 1 | 41 | | -0.011005 | | 5 7 | 2 1 | 42 | | -0.003528 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.219572 | | 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.466363 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.695144 | | 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | 0.349848 | | 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.248458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.002421 Printed all double excitations greater than 0.199985 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249086 6.777975 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249085 6.777949 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -192.405540297284546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7434 % Double Excitation Contribution (+/-): 0.3188 % / 0.9378 % ||T1||/||T2|| : 8.8646 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 | 41 | | 0.990009 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.045360 | | 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.049516 | | 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.034786 | | 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.029911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022419 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 0.751102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5353234615 14.5668923864 2 0.5791507980 15.7594948797 3 0.6182324960 16.8229619787 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.119301901594895 @@ 4 2 -192.075474565060517 @@ 4 3 -192.036392867091422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3741 % Double Excitation Contribution : 98.6259 % ||T1||/||T2|| : 0.1180 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 | 31 | | -0.082717 | | 7 6 | 1 1 | 24 | | -0.082717 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409466 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.227492 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.559380 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.559380 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.227492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.023445 Printed all double excitations greater than 0.198621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9457 % Double Excitation Contribution : 97.0543 % ||T1||/||T2|| : 0.1742 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 | 31 | | 0.121150 | | 7 6 | 1 1 | 24 | | -0.121150 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.488654 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.488654 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.488654 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.488654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.034326 Printed all double excitations greater than 0.197032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1706 % Double Excitation Contribution : 98.8294 % ||T1||/||T2|| : 0.1088 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 | 31 | | -0.076396 | | 7 6 | 1 1 | 24 | | -0.076396 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.212264 | | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.335424 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.623299 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.623299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.021639 Printed all double excitations greater than 0.198826 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= 0.618232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541272 14.728768 2 0.585615 15.935390 3 0.624170 16.984542 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= 0.624170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541019 14.721871 2 0.585339 15.927889 3 0.623918 16.977672 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= 0.623918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.541030 14.722165 2 0.585351 15.928209 3 0.623929 16.977965 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.030696613674252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4310 % Double Excitation Contribution : 98.5690 % ||T1||/||T2|| : 0.1205 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 | 31 | | -0.084413 | | 7 6 | 1 1 | 24 | | -0.084413 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409292 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.228599 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558501 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558501 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.228599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.023925 Printed all double excitations greater than 0.198564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1327 % Double Excitation Contribution : 96.8673 % ||T1||/||T2|| : 0.1798 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 | 31 | | 0.124939 | | 7 6 | 1 1 | 24 | | -0.124939 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.488125 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.488125 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.488125 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.488125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.035399 Printed all double excitations greater than 0.196842 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2945 % Double Excitation Contribution : 98.7055 % ||T1||/||T2|| : 0.1145 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 | 31 | | -0.080342 | | 7 6 | 1 1 | 24 | | -0.080342 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.328490 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.627777 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.627777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.022755 Printed all double excitations greater than 0.198701 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.585351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542657 14.766435 2 0.587113 15.976163 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.587113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542583 14.764437 2 0.587034 15.973996 Converged root to diff. 0.000080 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.067591808840518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4455 % Double Excitation Contribution : 98.5545 % ||T1||/||T2|| : 0.1211 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 | 31 | | -0.084841 | | 7 6 | 1 1 | 24 | | -0.084841 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409297 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.228732 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558301 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558301 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.228732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.024046 Printed all double excitations greater than 0.198549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1826 % Double Excitation Contribution : 96.8174 % ||T1||/||T2|| : 0.1813 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 | 31 | | 0.125929 | | 7 6 | 1 1 | 24 | | -0.125929 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.487982 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.487982 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.487982 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.487982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.035680 Printed all double excitations greater than 0.196792 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.542583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544409 14.814129 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544335 14.812119 Converged root to diff. 0.000074 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.110289993736302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4661 % Double Excitation Contribution : 98.5339 % ||T1||/||T2|| : 0.1220 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 | 31 | | -0.085445 | | 7 6 | 1 1 | 24 | | -0.085445 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.409135 | | 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.229209 | | 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.558029 | | 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.558029 | | 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.229209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.024217 Printed all double excitations greater than 0.198528 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 0.698080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5012103864 13.6386283957 2 0.5097370091 13.8706496013 3 0.5507090631 14.9855559051 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -192.153414976607280 @@ 4 2 -192.144888353931549 @@ 4 3 -192.103916299913379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2054 % Double Excitation Contribution (+/-): 0.0826 % / 97.7120 % ||T1||/||T2|| : 0.1502 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 | 31 | | -0.104717 | | 7 6 | 1 1 | 24 | | 0.104717 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445297 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.575976 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.575976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.029701 Printed all double excitations greater than 0.197782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3462 % Double Excitation Contribution (+/-): 0.0037 % / 99.6502 % ||T1||/||T2|| : 0.0589 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 | 31 | | -0.041492 | | 7 6 | 1 1 | 24 | | -0.041492 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.496001 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.494615 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.494615 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.496001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.011768 Printed all double excitations greater than 0.199654 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4006 % Double Excitation Contribution (+/-): 0.1303 % / 92.4691 % ||T1||/||T2|| : 0.2827 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 | 31 | | -0.191953 | | 7 6 | 1 1 | 24 | | -0.191953 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.482761 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.473487 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.473487 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.482761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.054408 Printed all double excitations greater than 0.192457 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.550709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507999 13.823357 2 0.516436 14.052944 3 0.558146 15.187929 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.558146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507675 13.814550 2 0.516115 14.044199 3 0.557791 15.178261 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.507691 13.814969 2 0.516130 14.044617 3 0.557807 15.178701 Converged root to diff. -0.000016 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -192.096818343746264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2769 % Double Excitation Contribution (+/-): 0.0839 % / 97.6392 % ||T1||/||T2|| : 0.1526 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 | 31 | | -0.106403 | | 7 6 | 1 1 | 24 | | 0.106403 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445581 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574916 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9393 Printed all single excitations greater than 0.030179 Printed all double excitations greater than 0.197710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3524 % Double Excitation Contribution (+/-): 0.0036 % / 99.6439 % ||T1||/||T2|| : 0.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 31 | | -0.041865 | | 7 6 | 1 1 | 24 | | -0.041865 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.497248 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.493220 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.493220 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.497248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011873 Printed all double excitations greater than 0.199647 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9254 % Double Excitation Contribution (+/-): 0.1316 % / 91.9430 % ||T1||/||T2|| : 0.2934 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 | 31 | | -0.198647 | | 7 6 | 1 1 | 24 | | -0.198647 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.480330 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.473106 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.473106 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.480330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.056304 Printed all double excitations greater than 0.191911 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509489 13.863911 2 0.517908 14.092984 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.517908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509415 13.861876 2 0.517834 14.090969 Converged root to diff. 0.000074 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -192.136791757525032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2965 % Double Excitation Contribution (+/-): 0.0841 % / 97.6194 % ||T1||/||T2|| : 0.1533 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 | 31 | | -0.106862 | | 7 6 | 1 1 | 24 | | 0.106862 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445608 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574693 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.030308 Printed all double excitations greater than 0.197690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3550 % Double Excitation Contribution (+/-): 0.0036 % / 99.6413 % ||T1||/||T2|| : 0.0597 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 | 31 | | -0.042020 | | 7 6 | 1 1 | 24 | | -0.042020 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.497297 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.493126 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.493126 | | 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.497297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.011917 Printed all double excitations greater than 0.199645 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509772 13.871597 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.509772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509757 13.871190 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -192.144868482782670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2978 % Double Excitation Contribution (+/-): 0.0841 % / 97.6180 % ||T1||/||T2|| : 0.1534 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 | 31 | | -0.106893 | | 7 6 | 1 1 | 24 | | 0.106893 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | 0.445612 | | 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.574672 | | 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.574672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.030317 Printed all double excitations greater than 0.197689 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.878421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392864597 6.5113157911 2 0.2790631292 7.5936940277 3 0.6469318719 17.6039117243 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.415338903355689 @@ 5 2 -192.375562233847745 @@ 5 3 -192.007693491143016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7977 % Double Excitation Contribution : 3.2023 % ||T1||/||T2|| : 5.4980 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 | 56 | | 0.695205 | | 3 7 | 1 1 | 63 | | -0.695205 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.037373 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.088262 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.037373 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.088262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3909 % Double Excitation Contribution : 3.6091 % ||T1||/||T2|| : 5.1680 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 | 56 | | 0.693094 | | 3 7 | 1 1 | 63 | | 0.693094 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.060679 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.087190 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.060679 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.087190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196358 Printed all double excitations greater than 0.037995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0591 % Double Excitation Contribution : 99.9409 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.016802 | | 3 7 | 1 1 | 63 | | -0.016802 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.575102 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.389267 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.575102 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.389267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.004861 Printed all double excitations greater than 0.199941 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.646932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239039 6.504571 2 0.278507 7.578556 3 0.660841 17.982390 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239054 6.504991 2 0.278534 7.579285 3 0.660074 17.961534 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.660074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239053 6.504968 2 0.278532 7.579234 3 0.660117 17.962690 Converged root to diff. -0.000042 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -191.994508649737128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8409 % Double Excitation Contribution : 3.1591 % ||T1||/||T2|| : 5.5366 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 | 56 | | 0.695360 | | 3 7 | 1 1 | 63 | | -0.695360 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036961 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.087623 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036961 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.087623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4518 % Double Excitation Contribution : 3.5482 % ||T1||/||T2|| : 5.2138 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 | 56 | | 0.693313 | | 3 7 | 1 1 | 63 | | 0.693313 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.059818 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086398 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.059818 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.086398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0514 % Double Excitation Contribution : 99.9486 % ||T1||/||T2|| : 0.0227 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 | 56 | | 0.015624 | | 3 7 | 1 1 | 63 | | -0.015624 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.573996 | | 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.390177 | | 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.573996 | | 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.390177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.004534 Printed all double excitations greater than 0.199949 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= 0.278532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238746 6.496603 2 0.277898 7.561985 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= 0.277898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238745 6.496589 2 0.277897 7.561957 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.376728539335517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8975 % Double Excitation Contribution : 3.1025 % ||T1||/||T2|| : 5.5886 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 | 56 | | 0.695564 | | 3 7 | 1 1 | 63 | | -0.695564 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036425 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086757 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036425 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.086757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5344 % Double Excitation Contribution : 3.4656 % ||T1||/||T2|| : 5.2777 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 | 56 | | 0.693609 | | 3 7 | 1 1 | 63 | | 0.693609 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.058670 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.085289 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.058670 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.085289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.196504 Printed all double excitations greater than 0.037233 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238722 6.495962 Converged root to diff. 0.000023 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.415903135110568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9022 % Double Excitation Contribution : 3.0978 % ||T1||/||T2|| : 5.5930 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 | 56 | | 0.695581 | | 3 7 | 1 1 | 63 | | -0.695581 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036382 | | 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.086684 | | 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036382 | | 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.086684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035201 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 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= 0.831939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1955100725 5.3200996989 2 0.2234181759 6.0795178242 3 0.6084085005 16.5556374645 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -192.459115290586169 @@ 5 2 -192.431207187142860 @@ 5 3 -192.046216862527046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3318 % Double Excitation Contribution (+/-): 0.2184 % / 0.4498 % ||T1||/||T2|| : 12.1927 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 | 56 | | 0.702652 | | 3 7 | 1 1 | 63 | | 0.702649 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024998 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018894 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.025132 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018899 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025122 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.016348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2352 % Double Excitation Contribution (+/-): 0.1444 % / 0.6204 % ||T1||/||T2|| : 11.3910 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 | 56 | | -0.703610 | | 3 7 | 1 1 | 63 | | 0.703610 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.032506 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025295 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.032505 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199234 Printed all double excitations greater than 0.017490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0402 % Double Excitation Contribution (+/-): 0.0360 % / 99.9238 % ||T1||/||T2|| : 0.0201 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 | 56 | | -0.014067 | | 3 7 | 1 1 | 63 | | 0.014066 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.694058 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.694057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.004010 Printed all double excitations greater than 0.199960 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= 0.608409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195096 5.308837 2 0.223088 6.070524 3 0.621102 16.901033 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= 0.621102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195125 5.309630 2 0.223113 6.071227 3 0.620438 16.882988 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= 0.620438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195124 5.309589 2 0.223112 6.071190 3 0.620473 16.883934 Converged root to diff. -0.000035 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -192.034152180224623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3400 % Double Excitation Contribution (+/-): 0.2149 % / 0.4451 % ||T1||/||T2|| : 12.2683 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 | 56 | | 0.702678 | | 3 7 | 1 1 | 63 | | 0.702677 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024690 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018708 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024940 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018708 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024940 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199339 Printed all double excitations greater than 0.016248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2444 % Double Excitation Contribution (+/-): 0.1429 % / 0.6127 % ||T1||/||T2|| : 11.4603 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 | 56 | | -0.703643 | | 3 7 | 1 1 | 63 | | 0.703643 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.032184 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025108 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.032184 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0369 % Double Excitation Contribution (+/-): 0.0371 % / 99.9260 % ||T1||/||T2|| : 0.0192 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 | 56 | | -0.013477 | | 3 7 | 1 1 | 63 | | 0.013477 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | 0.693470 | | 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | -0.693470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.003844 Printed all double excitations greater than 0.199963 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= 0.223112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194571 5.294550 2 0.222670 6.059149 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= 0.222670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194570 5.294529 2 0.222669 6.059130 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -192.431956420091865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3515 % Double Excitation Contribution (+/-): 0.2100 % / 0.4385 % ||T1||/||T2|| : 12.3773 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 | 56 | | 0.702718 | | 3 7 | 1 1 | 63 | | 0.702718 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024246 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018448 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024671 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018448 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024671 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2575 % Double Excitation Contribution (+/-): 0.1410 % / 0.6015 % ||T1||/||T2|| : 11.5618 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 | 56 | | -0.703690 | | 3 7 | 1 1 | 63 | | 0.703690 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031706 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024830 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031706 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017234 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194523 5.293248 Converged root to diff. 0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -192.460102057966481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3515 % Double Excitation Contribution (+/-): 0.2100 % / 0.4385 % ||T1||/||T2|| : 12.3773 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 | 56 | | 0.702718 | | 3 7 | 1 1 | 63 | | 0.702718 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | -0.024246 | | 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | 0.018448 | | 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.024671 | | 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.018448 | | 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024671 | | 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | 0.024246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199350 Printed all double excitations greater than 0.016106 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.746759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3190153947 8.6808504744 2 0.4119060325 11.2085333100 3 0.5475628133 14.8999420916 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.335609968343050 @@ 6 2 -192.242719330509431 @@ 6 3 -192.107062549763413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3434 % Double Excitation Contribution : 4.6566 % ||T1||/||T2|| : 4.5249 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 | 39 | | 0.950725 | | 1 6 | 2 1 | 40 | | -0.218115 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.066926 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.110115 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.043529 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085732 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060913 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.047723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5113 % Double Excitation Contribution : 6.4887 % ||T1||/||T2|| : 3.7962 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 | 40 | | 0.946469 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.133135 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.132647 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100683 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.074055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193402 Printed all double excitations greater than 0.050946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7113 % Double Excitation Contribution : 99.2887 % ||T1||/||T2|| : 0.0846 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 | 39 | | 0.076060 | | 1 6 | 2 1 | 40 | | -0.034401 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.604904 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.758528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.016868 Printed all double excitations greater than 0.199287 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= 0.547563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319073 8.682420 2 0.412348 11.220559 3 0.559917 15.236122 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= 0.559917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319069 8.682318 2 0.412325 11.219931 3 0.559211 15.216904 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= 0.559211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319069 8.682316 2 0.412325 11.219930 3 0.559249 15.217931 Converged root to diff. -0.000038 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.095376657905490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5260 % Double Excitation Contribution : 4.4740 % ||T1||/||T2|| : 4.6207 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 | 39 | | 0.951065 | | 1 6 | 2 1 | 40 | | -0.220778 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.063470 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.105306 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.043190 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085492 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060502 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.045845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9306 % Double Excitation Contribution : 6.0694 % ||T1||/||T2|| : 3.9340 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 | 39 | | 0.195102 | | 1 6 | 2 1 | 40 | | 0.947633 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.124000 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.125937 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.100173 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.073692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6555 % Double Excitation Contribution : 99.3445 % ||T1||/||T2|| : 0.0812 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 | 39 | | 0.076439 | | 1 6 | 2 1 | 40 | | -0.024104 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.615291 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.750012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.016192 Printed all double excitations greater than 0.199343 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= 0.412325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319103 8.683243 2 0.412568 11.226555 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= 0.412568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319103 8.683243 2 0.412568 11.226554 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 -192.242057079899467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6402 % Double Excitation Contribution : 4.3598 % ||T1||/||T2|| : 4.6837 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 | 39 | | 0.951267 | | 1 6 | 2 1 | 40 | | -0.222476 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.061284 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.102233 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.042963 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085291 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060213 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.044635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1834 % Double Excitation Contribution : 5.8166 % ||T1||/||T2|| : 4.0239 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 | 39 | | 0.198268 | | 1 6 | 2 1 | 40 | | 0.948303 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.118362 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.121631 | | 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.099797 | | 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.073392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.194096 Printed all double excitations greater than 0.048235 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319121 8.683736 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -192.335503933962144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7027 % Double Excitation Contribution : 4.2973 % ||T1||/||T2|| : 4.7192 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 | 39 | | 0.951380 | | 1 6 | 2 1 | 40 | | -0.223392 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.060105 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.100520 | | 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | 0.042817 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.085183 | | 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.060046 | | 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.043920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041460 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.722147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2921097654 7.9487110564 2 0.4042957584 11.0014472152 3 0.5293038170 14.4030895268 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -192.362515597704004 @@ 6 2 -192.250329604696105 @@ 6 3 -192.125321546104402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9913 % Double Excitation Contribution (+/-): 0.2131 % / 0.7956 % ||T1||/||T2|| : 9.9065 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 | 39 | | 0.973646 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.037589 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037993 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.023240 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031802 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.024679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7237 % Double Excitation Contribution (+/-): 0.6947 % / 1.5817 % ||T1||/||T2|| : 6.5521 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 | 40 | | 0.971087 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.072578 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.062355 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043458 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038430 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.070098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4504 % Double Excitation Contribution (+/-): 20.8284 % / 77.7212 % ||T1||/||T2|| : 0.1213 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 | 39 | | 0.104907 | | 1 6 | 2 1 | 40 | | 0.058056 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.460917 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.451149 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.712804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.024087 Printed all double excitations greater than 0.198544 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= 0.529304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292039 7.946773 2 0.404703 11.012520 3 0.540297 14.702228 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= 0.540297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292051 7.947107 2 0.404680 11.011901 3 0.539714 14.686370 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= 0.539714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292050 7.947085 2 0.404679 11.011873 3 0.539745 14.687214 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -192.114880174675420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0210 % Double Excitation Contribution (+/-): 0.2089 % / 0.7702 % ||T1||/||T2|| : 10.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.973563 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.035761 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037705 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022991 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031659 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.023466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9176 % Double Excitation Contribution (+/-): 0.6172 % / 1.4652 % ||T1||/||T2|| : 6.8573 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 | 40 | | 0.971515 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.067749 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.058888 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043268 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038217 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.064465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2051 % Double Excitation Contribution (+/-): 19.3822 % / 79.4126 % ||T1||/||T2|| : 0.1104 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 | 39 | | 0.098397 | | 1 6 | 2 1 | 40 | | 0.047423 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.464135 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.434983 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.720662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.021956 Printed all double excitations greater than 0.198791 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= 0.404679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291998 7.945681 2 0.404894 11.017714 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= 0.404894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291999 7.945689 2 0.404894 11.017724 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 -192.249731439576237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0379 % Double Excitation Contribution (+/-): 0.2063 % / 0.7558 % ||T1||/||T2|| : 10.1460 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 | 39 | | 0.973504 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.034708 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037524 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022836 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031557 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.022782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0255 % Double Excitation Contribution (+/-): 0.5770 % / 1.3975 % ||T1||/||T2|| : 7.0460 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 | 40 | | 0.971736 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.064864 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.056728 | | 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.043117 | | 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.038056 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.061381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028103 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291962 7.944689 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -192.362663387401341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0504 % Double Excitation Contribution (+/-): 0.2045 % / 0.7452 % ||T1||/||T2|| : 10.2129 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 | 39 | | 0.973498 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.033909 | | 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.037406 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.022734 | | 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.031514 | | 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.022228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019490 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.746759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3190153947 8.6808504744 2 0.4119060325 11.2085333100 3 0.5475628133 14.8999420914 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.335609968343078 @@ 7 2 -192.242719330509374 @@ 7 3 -192.107062549769068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3434 % Double Excitation Contribution : 4.6566 % ||T1||/||T2|| : 4.5249 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 | 42 | | 0.950725 | | 1 7 | 2 1 | 43 | | -0.218115 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.110115 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.043529 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.066926 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060913 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085732 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.047723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195288 Printed all double excitations greater than 0.043158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5113 % Double Excitation Contribution : 6.4887 % ||T1||/||T2|| : 3.7962 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 | 43 | | 0.946469 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.132647 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.133135 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.074055 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.193402 Printed all double excitations greater than 0.050946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7113 % Double Excitation Contribution : 99.2887 % ||T1||/||T2|| : 0.0846 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 | 42 | | 0.076060 | | 1 7 | 2 1 | 43 | | -0.034401 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.604904 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.758528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.016868 Printed all double excitations greater than 0.199287 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= 0.547563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319073 8.682420 2 0.412348 11.220559 3 0.559917 15.236122 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= 0.559917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319069 8.682318 2 0.412325 11.219931 3 0.559211 15.216904 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= 0.559211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319069 8.682316 2 0.412325 11.219930 3 0.559249 15.217931 Converged root to diff. -0.000038 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.095376657905462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5260 % Double Excitation Contribution : 4.4740 % ||T1||/||T2|| : 4.6207 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 | 42 | | 0.951065 | | 1 7 | 2 1 | 43 | | -0.220778 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.105306 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.043190 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.063470 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060502 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085492 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.045845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195475 Printed all double excitations greater than 0.042304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9306 % Double Excitation Contribution : 6.0694 % ||T1||/||T2|| : 3.9340 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 | 42 | | 0.195102 | | 1 7 | 2 1 | 43 | | 0.947633 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.125937 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.124000 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.073692 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.100173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6555 % Double Excitation Contribution : 99.3445 % ||T1||/||T2|| : 0.0812 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 | 42 | | 0.076439 | | 1 7 | 2 1 | 43 | | -0.024104 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.615291 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.750012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.016192 Printed all double excitations greater than 0.199343 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= 0.412325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319103 8.683243 2 0.412568 11.226555 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= 0.412568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319103 8.683243 2 0.412568 11.226554 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 -192.242057079899439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6402 % Double Excitation Contribution : 4.3598 % ||T1||/||T2|| : 4.6837 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 | 42 | | 0.951267 | | 1 7 | 2 1 | 43 | | -0.222476 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.102233 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.042963 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.061284 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060213 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085291 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.044635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195592 Printed all double excitations greater than 0.041760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1834 % Double Excitation Contribution : 5.8166 % ||T1||/||T2|| : 4.0239 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 | 42 | | 0.198268 | | 1 7 | 2 1 | 43 | | 0.948303 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.121631 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.118362 | | 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.073392 | | 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.099797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.194096 Printed all double excitations greater than 0.048235 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319121 8.683736 Converged root to diff. -0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -192.335503933962144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7027 % Double Excitation Contribution : 4.2973 % ||T1||/||T2|| : 4.7192 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 | 42 | | 0.951380 | | 1 7 | 2 1 | 43 | | -0.223392 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.100520 | | 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.042817 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.060105 | | 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.060046 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.085183 | | 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | -0.043920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.195656 Printed all double excitations greater than 0.041460 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.722147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2921097654 7.9487110577 2 0.4042957583 11.0014472132 3 0.5293038167 14.4030895200 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -192.362515597657904 @@ 7 2 -192.250329604768382 @@ 7 3 -192.125321546355678 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9913 % Double Excitation Contribution (+/-): 0.2131 % / 0.7956 % ||T1||/||T2|| : 9.9065 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 | 42 | | 0.973646 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.037589 | | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.023240 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031802 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037993 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.024679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7237 % Double Excitation Contribution (+/-): 0.6947 % / 1.5817 % ||T1||/||T2|| : 6.5521 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 | 43 | | 0.971087 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.062355 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.070098 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.072578 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038430 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197711 Printed all double excitations greater than 0.030175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4504 % Double Excitation Contribution (+/-): 20.8284 % / 77.7212 % ||T1||/||T2|| : 0.1213 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 | 42 | | 0.104907 | | 1 7 | 2 1 | 43 | | 0.058056 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.460884 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.451149 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.712837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.024087 Printed all double excitations greater than 0.198544 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= 0.529304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292039 7.946773 2 0.404703 11.012520 3 0.540297 14.702228 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= 0.540297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292051 7.947107 2 0.404680 11.011901 3 0.539714 14.686370 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= 0.539714 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292050 7.947085 2 0.404679 11.011873 3 0.539745 14.687214 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -192.114880174692644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0210 % Double Excitation Contribution (+/-): 0.2089 % / 0.7702 % ||T1||/||T2|| : 10.0570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.973563 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.035761 | | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022991 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031659 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037705 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.023466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.199019 Printed all double excitations greater than 0.019789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9176 % Double Excitation Contribution (+/-): 0.6172 % / 1.4652 % ||T1||/||T2|| : 6.8573 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 | 43 | | 0.971515 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.058887 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.064465 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.067749 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038217 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2051 % Double Excitation Contribution (+/-): 19.3822 % / 79.4126 % ||T1||/||T2|| : 0.1104 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 | 42 | | 0.098396 | | 1 7 | 2 1 | 43 | | 0.047423 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.464122 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.434983 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.720675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.021956 Printed all double excitations greater than 0.198791 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= 0.404679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291998 7.945681 2 0.404894 11.017714 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= 0.404894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291999 7.945689 2 0.404894 11.017724 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 -192.249731439578881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0379 % Double Excitation Contribution (+/-): 0.2063 % / 0.7558 % ||T1||/||T2|| : 10.1460 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 | 42 | | 0.973504 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.034708 | | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022836 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031557 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037524 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.022782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0255 % Double Excitation Contribution (+/-): 0.5770 % / 1.3975 % ||T1||/||T2|| : 7.0460 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 | 43 | | 0.971736 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.056728 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.061381 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.064864 | | 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.038056 | | 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.043117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198016 Printed all double excitations greater than 0.028103 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291962 7.944689 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -192.362663387393269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0504 % Double Excitation Contribution (+/-): 0.2045 % / 0.7452 % ||T1||/||T2|| : 10.2129 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 | 42 | | 0.973498 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.033909 | | 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.022734 | | 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.031514 | | 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.037406 | | 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.022228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199048 Printed all double excitations greater than 0.019490 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 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= 0.839165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2392403720 6.5100616819 2 0.2446243492 6.6565671533 3 0.6140771392 16.7098889702 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.415384991023245 @@ 8 2 -192.410001013850632 @@ 8 3 -192.040548223823180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8056 % Double Excitation Contribution : 3.1944 % ||T1||/||T2|| : 5.5050 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 | 31 | | 0.695233 | | 3 6 | 1 1 | 24 | | 0.695233 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067736 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.057710 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.057710 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196780 Printed all double excitations greater than 0.035746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1161 % Double Excitation Contribution : 2.8839 % ||T1||/||T2|| : 5.8030 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 | 31 | | 0.696282 | | 3 6 | 1 1 | 24 | | -0.696282 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.068301 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.053349 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.053349 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.068301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197095 Printed all double excitations greater than 0.033964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1156 % Double Excitation Contribution : 99.8844 % ||T1||/||T2|| : 0.0340 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 | 31 | | -0.023896 | | 3 6 | 1 1 | 24 | | 0.023896 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.694941 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.694941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.006800 Printed all double excitations greater than 0.199884 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= 0.614077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239008 6.503737 2 0.244369 6.649629 3 0.629951 17.141836 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= 0.629951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239021 6.504098 2 0.244384 6.650038 3 0.628926 17.113942 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= 0.628926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.239020 6.504067 2 0.244383 6.650004 3 0.628992 17.115749 Converged root to diff. -0.000066 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.025633127416199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8445 % Double Excitation Contribution : 3.1555 % ||T1||/||T2|| : 5.5399 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 | 31 | | 0.695373 | | 3 6 | 1 1 | 24 | | 0.695373 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067232 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.057266 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.057266 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196819 Printed all double excitations greater than 0.035528 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1488 % Double Excitation Contribution : 2.8512 % ||T1||/||T2|| : 5.8372 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 | 31 | | 0.696400 | | 3 6 | 1 1 | 24 | | -0.696400 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.067780 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052883 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052883 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.067780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197128 Printed all double excitations greater than 0.033771 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1051 % Double Excitation Contribution : 99.8949 % ||T1||/||T2|| : 0.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.022770 | | 3 6 | 1 1 | 24 | | 0.022770 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.694026 | | 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.694026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.006483 Printed all double excitations greater than 0.199895 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= 0.244383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238724 6.495999 2 0.244056 6.641111 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= 0.244056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238723 6.495992 2 0.244056 6.641104 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.410569292156140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9021 % Double Excitation Contribution : 3.0979 % ||T1||/||T2|| : 5.5928 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 | 31 | | 0.695580 | | 3 6 | 1 1 | 24 | | 0.695580 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066484 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.056583 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.056583 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035202 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1980 % Double Excitation Contribution : 2.8020 % ||T1||/||T2|| : 5.8897 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 | 31 | | 0.696577 | | 3 6 | 1 1 | 24 | | -0.696577 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.066997 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.052185 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.052185 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197178 Printed all double excitations greater than 0.033478 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238719 6.495877 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.415906281266047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9021 % Double Excitation Contribution : 3.0979 % ||T1||/||T2|| : 5.5928 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 | 31 | | 0.695580 | | 3 6 | 1 1 | 24 | | 0.695580 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066484 | | 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.056583 | | 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.056583 | | 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.066484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.196878 Printed all double excitations greater than 0.035202 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 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= 0.799903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2233668254 6.0781205050 2 0.2463038289 6.7022681202 3 0.5899066913 16.0521776248 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -192.431258537680748 @@ 8 2 -192.408321534170653 @@ 8 3 -192.064718671761710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2366 % Double Excitation Contribution (+/-): 0.1441 % / 0.6193 % ||T1||/||T2|| : 11.4016 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 | 31 | | 0.703615 | | 3 6 | 1 1 | 24 | | 0.703615 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.030030 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027698 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027698 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9967 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.017474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1069 % Double Excitation Contribution (+/-): 0.1670 % / 0.7260 % ||T1||/||T2|| : 10.5345 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 | 31 | | 0.703401 | | 3 6 | 1 1 | 24 | | -0.703401 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029972 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029725 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029725 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2380 % Double Excitation Contribution (+/-): 92.4094 % / 7.3526 % ||T1||/||T2|| : 0.0488 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 | 31 | | -0.034344 | | 3 6 | 1 1 | 24 | | 0.034344 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.947361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.009758 Printed all double excitations greater than 0.199762 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= 0.589907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223064 6.069878 2 0.246084 6.696277 3 0.603261 16.415568 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= 0.603261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223091 6.070608 2 0.246108 6.696939 3 0.602477 16.394243 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= 0.602477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223089 6.070565 2 0.246107 6.696900 3 0.602524 16.395500 Converged root to diff. -0.000046 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -192.052101790748310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2451 % Double Excitation Contribution (+/-): 0.1428 % / 0.6121 % ||T1||/||T2|| : 11.4658 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 | 31 | | 0.703645 | | 3 6 | 1 1 | 24 | | 0.703645 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029794 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027450 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027450 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199244 Printed all double excitations greater than 0.017377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1198 % Double Excitation Contribution (+/-): 0.1647 % / 0.7155 % ||T1||/||T2|| : 10.6117 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 | 31 | | 0.703447 | | 3 6 | 1 1 | 24 | | -0.703447 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029726 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029492 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029492 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199118 Printed all double excitations greater than 0.018764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2192 % Double Excitation Contribution (+/-): 91.9118 % / 7.8690 % ||T1||/||T2|| : 0.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.032948 | | 3 6 | 1 1 | 24 | | 0.032948 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.944094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.009364 Printed all double excitations greater than 0.199781 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= 0.246107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222691 6.059728 2 0.245808 6.688771 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= 0.245808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222690 6.059716 2 0.245807 6.688760 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -192.408817961213913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2568 % Double Excitation Contribution (+/-): 0.1411 % / 0.6021 % ||T1||/||T2|| : 11.5565 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 | 31 | | 0.703688 | | 3 6 | 1 1 | 24 | | 0.703688 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029465 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027110 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027110 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1368 % Double Excitation Contribution (+/-): 0.1617 % / 0.7015 % ||T1||/||T2|| : 10.7170 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 | 31 | | 0.703508 | | 3 6 | 1 1 | 24 | | -0.703508 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029388 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029169 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029169 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9966 Printed all single excitations greater than 0.199135 Printed all double excitations greater than 0.018581 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222655 6.058747 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -192.431970497026640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2568 % Double Excitation Contribution (+/-): 0.1411 % / 0.6021 % ||T1||/||T2|| : 11.5565 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 | 31 | | 0.703688 | | 3 6 | 1 1 | 24 | | 0.703688 | +-----------------------------------------------------------------------------+ | 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.029465 | | 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.027110 | | 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.027110 | | 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017242 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -192.1701253941 Total MP2 energy: -192.6452076640 Total CC2 energy: -192.6466276579 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.7472813 | 20.33456 | 164009.292 | 98.57 | | ^1Ag | 2 | 0.9243038 | 25.15159 | 202861.236 | 97.15 | | ^1Ag | 3 | 1.2356422 | 33.62353 | 271192.109 | 5.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6766230 | 18.41185 | 148501.575 | 99.64 | | ^3Ag | 2 | 0.7118677 | 19.37090 | 156236.894 | 99.55 | | ^3Ag | 3 | 1.2742853 | 34.67507 | 279673.287 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2646883 | 7.20253 | 58092.360 | 96.95 | | ^1B3u | 2 | 1.2144713 | 33.04744 | 266545.632 | 91.53 | | ^1B3u | 3 | 1.3836004 | 37.64968 | 303665.189 | 2.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2449110 | 6.66437 | 53751.743 | 99.06 | | ^3B3u | 2 | 1.1797949 | 32.10385 | 258935.059 | 98.61 | | ^3B3u | 3 | 1.3817207 | 37.59853 | 303252.642 | 41.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2646884 | 7.20254 | 58092.390 | 96.95 | | ^1B2u | 2 | 1.2144713 | 33.04745 | 266545.640 | 91.53 | | ^1B2u | 3 | 1.3836003 | 37.64968 | 303665.171 | 2.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2449110 | 6.66437 | 53751.746 | 99.06 | | ^3B2u | 2 | 1.1797944 | 32.10384 | 258934.948 | 98.61 | | ^3B2u | 3 | 1.3817207 | 37.59853 | 303252.628 | 41.31 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7394921 | 20.12260 | 162299.753 | 98.40 | | ^1B1g | 2 | 0.7472812 | 20.33456 | 164009.260 | 97.97 | | ^1B1g | 3 | 1.2386841 | 33.70631 | 271859.740 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7118677 | 19.37090 | 156236.894 | 99.55 | | ^3B1g | 2 | 0.7387410 | 20.10216 | 162134.901 | 99.42 | | ^3B1g | 3 | 1.2386803 | 33.70621 | 271858.901 | 0.31 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2388509 | 6.49946 | 52421.716 | 97.92 | | ^1B1u | 2 | 0.2786349 | 7.58204 | 61153.281 | 97.57 | | ^1B1u | 3 | 1.3515084 | 36.77641 | 296621.798 | 10.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1934009 | 5.26271 | 42446.601 | 99.47 | | ^3B1u | 2 | 0.2212441 | 6.02036 | 48557.466 | 99.40 | | ^3B1u | 3 | 1.3070669 | 35.56710 | 286868.029 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3214920 | 8.74824 | 70559.341 | 97.71 | | ^1B2g | 2 | 0.4160672 | 11.32176 | 91316.185 | 97.38 | | ^1B2g | 3 | 1.1914107 | 32.41994 | 261484.429 | 98.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2926093 | 7.96230 | 64220.312 | 99.35 | | ^3B2g | 2 | 0.4076849 | 11.09367 | 89476.495 | 99.17 | | ^3B2g | 3 | 1.1601626 | 31.56963 | 254626.263 | 99.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3214920 | 8.74824 | 70559.346 | 97.71 | | ^1B3g | 2 | 0.4160672 | 11.32176 | 91316.185 | 97.38 | | ^1B3g | 3 | 1.1914107 | 32.41994 | 261484.428 | 98.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2926095 | 7.96231 | 64220.355 | 99.35 | | ^3B3g | 2 | 0.4076849 | 11.09367 | 89476.484 | 99.17 | | ^3B3g | 3 | 1.1601633 | 31.56965 | 254626.420 | 99.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2388508 | 6.49946 | 52421.701 | 97.92 | | ^1Au | 2 | 0.2437572 | 6.63297 | 53498.514 | 98.06 | | ^1Au | 3 | 1.3562947 | 36.90666 | 297672.269 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2212441 | 6.02036 | 48557.474 | 99.40 | | ^3Au | 2 | 0.2451247 | 6.67018 | 53798.651 | 99.34 | | ^3Au | 3 | 1.3562498 | 36.90543 | 297662.418 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -191.8993463316 2 ^1Ag -191.7223238491 3 ^1Ag -191.4109854787 1 ^3Ag -191.9700046890 2 ^3Ag -191.9347599819 3 ^3Ag -191.3723423901 1 ^1B3u -192.3819393890 2 ^1B3u -191.4321563866 3 ^1B3u -191.2630272374 1 ^3B3u -192.4017166933 2 ^3B3u -191.4668327090 3 ^3B3u -191.2649069427 1 ^1B2u -192.3819392517 2 ^1B2u -191.4321563495 3 ^1B2u -191.2630273225 1 ^3B2u -192.4017166822 2 ^3B2u -191.4668332150 3 ^3B2u -191.2649070078 1 ^1B1g -191.9071355652 2 ^1B1g -191.8993464788 3 ^1B1g -191.4079435298 1 ^3B1g -191.9347599819 2 ^3B1g -191.9078866853 3 ^3B1g -191.4079473513 1 ^1B1u -192.4077767421 2 ^1B1u -192.3679928073 3 ^1B1u -191.2951192903 1 ^3B1u -192.4532267119 2 ^3B1u -192.4253835610 3 ^3B1u -191.3395607311 1 ^1B2g -192.3251356400 2 ^1B2g -192.2305605017 3 ^1B2g -191.4552169240 1 ^3B2g -192.3540183831 2 ^3B2g -192.2389427438 3 ^3B2g -191.4864650270 1 ^1B3g -192.3251356197 2 ^1B3g -192.2305605019 3 ^1B3g -191.4552169283 1 ^3B3g -192.3540181880 2 ^3B3g -192.2389427950 3 ^3B3g -191.4864643114 1 ^1Au -192.4077768123 2 ^1Au -192.4028704897 3 ^1Au -191.2903329906 1 ^3Au -192.4253835266 2 ^3Au -192.4015029677 3 ^3Au -191.2903778748 Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6466276579 Total CCSD energy: -192.6450282215 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6602807 | 17.96715 | 144914.868 | 0.43 | | ^1Ag | 2 | 0.6928832 | 18.85431 | 152070.294 | 28.46 | | ^1Ag | 3 | 0.7511018 | 20.43852 | 164847.798 | 74.22 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6666033 | 18.13920 | 146302.506 | 95.64 | | ^3Ag | 2 | 0.6800315 | 18.50460 | 149249.651 | 16.03 | | ^3Ag | 3 | 0.6980796 | 18.99571 | 153210.761 | 86.94 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2682132 | 7.29845 | 58865.984 | 96.62 | | ^1B3u | 2 | 0.7567614 | 20.59253 | 166089.930 | 0.01 | | ^1B3u | 3 | 0.8496517 | 23.12020 | 186476.995 | 0.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2481135 | 6.75151 | 54454.626 | 99.08 | | ^3B3u | 2 | 0.6970160 | 18.96677 | 152977.334 | 0.00 | | ^3B3u | 3 | 0.7518498 | 20.45888 | 165011.967 | 0.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2682132 | 7.29845 | 58865.984 | 96.62 | | ^1B2u | 2 | 0.7567614 | 20.59253 | 166089.929 | 0.01 | | ^1B2u | 3 | 0.8496517 | 23.12020 | 186476.995 | 0.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2481135 | 6.75151 | 54454.626 | 99.08 | | ^3B2u | 2 | 0.6970160 | 18.96677 | 152977.330 | 0.00 | | ^3B2u | 3 | 0.7518498 | 20.45888 | 165011.967 | 0.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6928832 | 18.85431 | 152070.283 | 17.66 | | ^1B1g | 2 | 0.7192838 | 19.57271 | 157864.547 | 64.74 | | ^1B1g | 3 | 0.7511016 | 20.43851 | 164847.743 | 61.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6697716 | 18.22541 | 146997.864 | 19.00 | | ^3B1g | 2 | 0.6800314 | 18.50459 | 149249.632 | 16.03 | | ^3B1g | 3 | 0.6980798 | 18.99572 | 153210.795 | 86.94 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2381321 | 6.47990 | 52263.960 | 97.43 | | ^1B1u | 2 | 0.2781161 | 7.56793 | 61039.437 | 97.19 | | ^1B1u | 3 | 0.8784205 | 23.90304 | 192791.019 | 0.09 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1924072 | 5.23567 | 42228.493 | 99.45 | | ^3B1u | 2 | 0.2211034 | 6.01653 | 48526.579 | 99.38 | | ^3B1u | 3 | 0.8319393 | 22.63822 | 182589.574 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3206804 | 8.72616 | 70381.218 | 97.08 | | ^1B2g | 2 | 0.4157059 | 11.31193 | 91236.894 | 96.66 | | ^1B2g | 3 | 0.7467592 | 20.32035 | 163894.689 | 0.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2920303 | 7.94655 | 64093.253 | 99.29 | | ^3B2g | 2 | 0.4075050 | 11.08877 | 89436.998 | 99.02 | | ^3B2g | 3 | 0.7221470 | 19.65062 | 158492.944 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3206804 | 8.72616 | 70381.218 | 97.08 | | ^1B3g | 2 | 0.4157059 | 11.31193 | 91236.894 | 96.66 | | ^1B3g | 3 | 0.7467592 | 20.32035 | 163894.689 | 0.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2920303 | 7.94655 | 64093.253 | 99.29 | | ^3B3g | 2 | 0.4075050 | 11.08877 | 89436.998 | 99.02 | | ^3B3g | 3 | 0.7221470 | 19.65062 | 158492.944 | 0.18 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2381321 | 6.47990 | 52263.960 | 97.43 | | ^1Au | 2 | 0.2431852 | 6.61741 | 53372.980 | 97.67 | | ^1Au | 3 | 0.8391650 | 22.83484 | 184175.430 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2211034 | 6.01653 | 48526.579 | 99.38 | | ^3Au | 2 | 0.2449222 | 6.66467 | 53754.215 | 99.29 | | ^3Au | 3 | 0.7999032 | 21.76647 | 175558.462 | 0.07 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -191.9847474932 2 ^1Ag -191.9521449757 3 ^1Ag -191.8939263820 1 ^3Ag -191.9784249494 2 ^3Ag -191.9649967675 3 ^3Ag -191.9469486247 1 ^1B3u -192.3768150593 2 ^1B3u -191.8882668111 3 ^1B3u -191.7953765052 1 ^3B3u -192.3969146868 2 ^3B3u -191.9480121953 3 ^3B3u -191.8931783729 1 ^1B2u -192.3768150595 2 ^1B2u -191.8882668166 3 ^1B2u -191.7953765056 1 ^3B2u -192.3969146882 2 ^3B2u -191.9480122145 3 ^3B2u -191.8931783732 1 ^1B1g -191.9521450218 2 ^1B1g -191.9257444120 3 ^1B1g -191.8939266314 1 ^3B1g -191.9752566646 2 ^3B1g -191.9649968574 3 ^3B1g -191.9469484671 1 ^1B1u -192.4068960966 2 ^1B1u -192.3669120809 3 ^1B1u -191.7666076964 1 ^3B1u -192.4526210488 2 ^3B1u -192.4239248571 3 ^3B1u -191.8130889004 1 ^1B2g -192.3243477941 2 ^1B2g -192.2293223397 3 ^1B2g -191.8982690673 1 ^3B2g -192.3529978728 2 ^3B2g -192.2375232709 3 ^3B2g -191.9228812259 1 ^1B3g -192.3243477941 2 ^1B3g -192.2293223398 3 ^1B3g -191.8982690672 1 ^3B3g -192.3529978721 2 ^3B3g -192.2375232713 3 ^3B3g -191.9228812272 1 ^1Au -192.4068960968 2 ^1Au -192.4018430303 3 ^1Au -191.8058632082 1 ^3Au -192.4239248583 2 ^3Au -192.4001059947 3 ^3Au -191.8451250064 Total SCF energy: -192.1701253941 Total RSTAR energy: -192.6450282215 Total CC3 energy: -192.6546253631 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5025171 | 13.67419 | 110289.757 | 0.07 | | ^1Ag | 2 | 0.5443379 | 14.81219 | 119468.362 | 2.68 | | ^1Ag | 3 | 0.5954297 | 16.20247 | 130681.721 | 1.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5178360 | 14.09103 | 113651.863 | 0.35 | | ^3Ag | 2 | 0.5239152 | 14.25646 | 114986.101 | 4.67 | | ^3Ag | 3 | 0.5578070 | 15.17870 | 122424.489 | 7.93 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2681115 | 7.29569 | 58843.679 | 95.44 | | ^1B3u | 2 | 0.5782410 | 15.73474 | 126909.238 | 0.04 | | ^1B3u | 3 | 0.6769488 | 18.42071 | 148573.091 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2490851 | 6.77795 | 54667.853 | 98.74 | | ^3B3u | 2 | 0.5360025 | 14.58537 | 117638.959 | 0.01 | | ^3B3u | 3 | 0.5811660 | 15.81433 | 127551.194 | 0.59 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2681115 | 7.29569 | 58843.679 | 95.44 | | ^1B2u | 2 | 0.5782410 | 15.73474 | 126909.238 | 0.04 | | ^1B2u | 3 | 0.6769488 | 18.42071 | 148573.091 | 0.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2490851 | 6.77795 | 54667.852 | 98.74 | | ^3B2u | 2 | 0.5360025 | 14.58537 | 117638.958 | 0.01 | | ^3B2u | 3 | 0.5811660 | 15.81433 | 127551.196 | 0.59 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5443354 | 14.81212 | 119467.803 | 1.47 | | ^1B1g | 2 | 0.5870336 | 15.97400 | 128838.972 | 3.18 | | ^1B1g | 3 | 0.6239287 | 16.97796 | 136936.531 | 1.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5097569 | 13.87119 | 111878.702 | 2.30 | | ^3B1g | 2 | 0.5178336 | 14.09097 | 113651.339 | 0.36 | | ^3B1g | 3 | 0.5578070 | 15.17870 | 122424.489 | 7.93 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2387222 | 6.49596 | 52393.472 | 96.90 | | ^1B1u | 2 | 0.2778968 | 7.56196 | 60991.302 | 96.53 | | ^1B1u | 3 | 0.6601167 | 17.96269 | 144878.871 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1945233 | 5.29325 | 42692.930 | 99.35 | | ^3B1u | 2 | 0.2226689 | 6.05913 | 48870.184 | 99.26 | | ^3B1u | 3 | 0.6204732 | 16.88393 | 136178.122 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3191214 | 8.68374 | 70039.057 | 95.70 | | ^1B2g | 2 | 0.4125683 | 11.22655 | 90548.271 | 94.18 | | ^1B2g | 3 | 0.5592487 | 15.21793 | 122740.902 | 0.66 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2919620 | 7.94469 | 64078.246 | 99.05 | | ^3B2g | 2 | 0.4048939 | 11.01772 | 88863.944 | 98.03 | | ^3B2g | 3 | 0.5397452 | 14.68721 | 118460.375 | 1.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3191214 | 8.68374 | 70039.057 | 95.70 | | ^1B3g | 2 | 0.4125683 | 11.22655 | 90548.271 | 94.18 | | ^1B3g | 3 | 0.5592487 | 15.21793 | 122740.902 | 0.66 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2919620 | 7.94469 | 64078.246 | 99.05 | | ^3B3g | 2 | 0.4048939 | 11.01772 | 88863.944 | 98.03 | | ^3B3g | 3 | 0.5397452 | 14.68721 | 118460.375 | 1.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2387191 | 6.49588 | 52392.782 | 96.90 | | ^1Au | 2 | 0.2440561 | 6.64110 | 53564.116 | 97.20 | | ^1Au | 3 | 0.6289922 | 17.11575 | 138047.838 | 0.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2226549 | 6.05875 | 48867.094 | 99.26 | | ^3Au | 2 | 0.2458074 | 6.68876 | 53948.488 | 99.14 | | ^3Au | 3 | 0.6025236 | 16.39550 | 132238.638 | 0.22 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -192.1521082483 2 ^1Ag -192.1102874465 3 ^1Ag -192.0591956272 1 ^3Ag -192.1367893689 2 ^3Ag -192.1307101312 3 ^3Ag -192.0968183437 1 ^1B3u -192.3865138312 2 ^1B3u -192.0763843216 3 ^1B3u -191.9776765456 1 ^3B3u -192.4055402970 2 ^3B3u -192.1186228238 3 ^3B3u -192.0734593553 1 ^1B2u -192.3865138312 2 ^1B2u -192.0763843216 3 ^1B2u -191.9776765457 1 ^3B2u -192.4055402973 2 ^3B2u -192.1186228272 3 ^3B2u -192.0734593449 1 ^1B1g -192.1102899937 2 ^1B1g -192.0675918088 3 ^1B1g -192.0306966137 1 ^3B1g -192.1448684828 2 ^3B1g -192.1367917575 3 ^3B1g -192.0968183437 1 ^1B1u -192.4159031351 2 ^1B1u -192.3767285393 3 ^1B1u -191.9945086497 1 ^3B1u -192.4601020580 2 ^3B1u -192.4319564201 3 ^3B1u -192.0341521802 1 ^1B2g -192.3355039340 2 ^1B2g -192.2420570799 3 ^1B2g -192.0953766579 1 ^3B2g -192.3626633874 2 ^3B2g -192.2497314396 3 ^3B2g -192.1148801747 1 ^1B3g -192.3355039340 2 ^1B3g -192.2420570799 3 ^1B3g -192.0953766579 1 ^3B3g -192.3626633874 2 ^3B3g -192.2497314396 3 ^3B3g -192.1148801747 1 ^1Au -192.4159062813 2 ^1Au -192.4105692922 3 ^1Au -192.0256331274 1 ^3Au -192.4319704970 2 ^3Au -192.4088179612 3 ^3Au -192.0521017907 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10889.015 2857.547 Date and time (Linux) : Wed Oct 9 11:58:59 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 3 hours 1 minute 30 seconds Total wall time used in DALTON: 47 minutes 38 seconds Date and time (Linux) : Wed Oct 9 11:58:59 2019 Host name : nazare020.cluster