************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 10:05:57 2019 Host name : nazare073.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 0.65000000 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 0.6500000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 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 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.495480 0.000000 1.000000 0.000000 IC 4.495480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 112419.36 MHz ( 3.749906 cm-1) @ Nuclear repulsion energy : 62.307692307692 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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.540400 -2.292514 -0.595222 Huckel EHT eigenvalues for symmetry : 2 -0.986717 Huckel EHT eigenvalues for symmetry : 3 -0.986717 Huckel EHT eigenvalues for symmetry : 5 -26.470129 -1.243635 -0.228500 Huckel EHT eigenvalues for symmetry : 6 -0.473283 Huckel EHT eigenvalues for symmetry : 7 -0.473283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 10:05:57 2019 Host name : nazare073.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -195.073722479 7.10D+00 -1.95D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.945412 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -196.334157983 1.89D+00 -1.26D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934584 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -196.446466453 6.55D-01 -1.12D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.954266 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -196.459323973 8.70D-02 -1.29D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948526 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -196.459900803 1.61D-02 -5.77D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949078 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -196.459915728 2.02D-03 -1.49D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948967 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -196.459915976 3.72D-04 -2.49D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948979 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -196.459915981 1.44D-05 -4.31D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948976 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -196.459915981 8.52D-07 -7.84D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -196.459915980662 8.52D-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 -26.45683235 -2.90432312 -1.13231564 0.69987813 0.77170444 1.76720597 2.53183211 3.35232666 5.25182156 6.68111105 7.52781268 8.63550743 9.69896187 13.68446702 15.30501970 22.29823204 2 B3u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789 7.33122367 8.61246826 10.04379794 3 B2u -1.41641023 0.67345826 2.46842760 3.57216466 6.59872789 7.33122367 8.61246826 10.04379794 4 B1g 1.76720597 6.68111105 8.63550743 5 B1u -26.43334789 -1.22716646 0.58124590 1.45618029 2.14465963 2.73047740 3.68054305 4.52417715 8.39816368 8.73713517 9.43285289 10.04637719 10.71887327 18.52095667 22.55816507 74.26766348 6 B2g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717 8.00980599 9.92101272 13.64055315 7 B3g -0.26605598 1.01244270 3.30141129 5.00118459 7.93938717 8.00980599 9.92101272 13.64055315 8 Au 2.73047740 8.73713517 10.04637719 E(LUMO) : 0.58124590 au (symmetry 5) - E(HOMO) : -0.26605598 au (symmetry 6) ------------------------------------------ gap : 0.84730188 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.140 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -196.459915980662 @ Nuclear repulsion: 62.307692307692 @ Electronic energy: -258.767608288355 @ Final gradient norm: 0.000000852283 Date and time (Linux) : Wed Oct 9 10:05:57 2019 Host name : nazare073.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 0.7019 -0.0530 0.0249 -0.0545 0.0261 0.0000 -0.1433 2 F :s -0.0098 0.5739 0.3321 0.1151 0.1169 -0.0000 -0.8330 3 F :s 0.0082 -0.0115 -0.0165 0.4776 0.1301 -0.0000 0.7207 4 F :s 0.0002 -0.1469 0.1591 -1.8489 0.0200 0.0000 -0.8075 5 F :pz -0.0132 -0.5261 0.7325 0.1707 -0.1647 0.0000 0.4069 6 F :pz 0.0083 0.1572 -0.1115 0.2183 -0.4297 -0.0000 -1.0363 7 F :pz 0.0051 0.1617 -0.1462 -0.0368 1.5558 0.0000 1.0116 8 F :dxx 0.0005 -0.0060 0.0057 0.0481 -0.0028 0.0041 0.0785 9 F :dyy 0.0005 -0.0060 0.0057 0.0481 -0.0028 -0.0041 0.0785 10 F :dzz 0.0013 0.0210 -0.0180 0.0521 0.0305 -0.0000 0.0645 11 F :dxx 0.0020 -0.0141 0.0033 0.3417 0.0776 0.2873 0.6421 12 F :dyy 0.0020 -0.0141 0.0033 0.3417 0.0776 -0.2873 0.6421 13 F :dzz 0.0002 0.0013 -0.0160 0.3962 -0.0047 0.0000 -0.0848 14 F :fxxz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 -0.0043 0.0376 15 F :fyyz -0.0001 -0.0018 -0.0006 -0.0122 0.0310 0.0043 0.0376 16 F :fzzz 0.0002 -0.0082 0.0044 -0.0188 0.0457 0.0000 0.1106 Orbital 8 9 10 11 12 13 1 F :s 0.5917 0.4316 0.0000 0.4271 -0.0000 0.8356 2 F :s 2.6231 1.7082 0.0000 1.4955 -0.0000 2.5325 3 F :s -0.5510 0.2846 0.0000 -1.0251 0.0000 -1.5672 4 F :s 0.3571 -1.0024 -0.0000 -0.1816 -0.0000 -0.0680 5 F :pz 1.0373 -1.6030 -0.0000 0.3951 0.0000 0.1975 6 F :pz -1.7956 3.3633 0.0000 1.3780 -0.0000 -3.7794 7 F :pz 0.1570 0.6450 0.0000 -0.8016 -0.0000 0.0745 8 F :dxx -0.0960 -0.0157 -0.1259 0.0580 0.3856 -0.1092 9 F :dyy -0.0960 -0.0157 0.1259 0.0580 -0.3856 -0.1092 10 F :dzz -0.0905 0.0253 0.0000 -0.4458 0.0000 -0.4514 11 F :dxx -0.4975 0.2667 0.1189 -0.3865 -0.1476 -0.5959 12 F :dyy -0.4975 0.2667 -0.1189 -0.3865 0.1476 -0.5959 13 F :dzz -0.8510 -0.8023 0.0000 0.2163 0.0000 0.1521 14 F :fxxz 0.1153 -0.1472 0.2741 -0.1877 0.1304 0.5946 15 F :fyyz 0.1153 -0.1472 -0.2741 -0.1877 -0.1304 0.5946 16 F :fzzz 0.1772 -0.3081 0.0000 -0.3788 0.0000 0.4855 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356 2 F :px -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035 3 F :px -0.1570 0.7821 -0.1787 0.2207 0.0000 0.2020 -0.4175 4 F :dxz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367 5 F :dxz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350 6 F :fxxx -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378 7 F :fxyy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378 8 F :fxzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783 Orbital 8 1 F :px 0.8594 2 F :px -0.9529 3 F :px -0.2549 4 F :dxz -0.5632 5 F :dxz 0.4764 6 F :fxxx 0.2338 7 F :fxyy 0.2338 8 F :fxzz -0.4172 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7383 -0.1445 -0.0520 -2.2636 -0.0000 -0.7618 0.1356 2 F :py -0.0591 -0.7079 0.7023 3.7040 0.0000 0.6915 3.0035 3 F :py -0.1570 0.7821 -0.1787 0.2207 -0.0000 0.2020 -0.4175 4 F :dyz -0.0317 0.0256 0.0150 0.0350 -0.0000 -0.6009 -0.1367 5 F :dyz -0.0306 0.0232 0.7109 -0.0596 0.0000 0.3782 0.0350 6 F :fxxy -0.0005 0.0542 -0.0329 -0.2729 0.3956 -0.0556 -0.5378 7 F :fyyy -0.0005 0.0542 -0.0329 -0.2729 -0.1319 -0.0556 -0.5378 8 F :fyzz 0.0098 0.0483 -0.0384 -0.3155 -0.0000 0.1455 -0.4783 Orbital 8 1 F :py 0.8594 2 F :py -0.9529 3 F :py -0.2549 4 F :dyz -0.5632 5 F :dyz 0.4764 6 F :fxxy 0.2338 7 F :fyyy 0.2338 8 F :fyzz -0.4172 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy 0.0083 -0.2518 0.7713 2 F :dxy 0.5745 0.2379 -0.2952 3 F :fxyz -0.0086 0.5482 0.2609 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7039 0.0013 -0.0515 -0.0476 0.0730 0.0000 0.1176 2 F :s -0.0089 0.6257 -0.4215 0.0499 -0.1726 0.0000 0.8231 3 F :s 0.0056 -0.0073 0.1410 0.8267 -0.1586 -0.0000 -1.7432 4 F :s -0.0011 0.2140 -9.3365 -18.8443 7.2852 -0.0000 13.0964 5 F :pz -0.0139 0.3621 -0.0517 0.1827 0.3641 0.0000 1.1084 6 F :pz 0.0119 -0.0261 0.2170 1.4273 -0.0784 -0.0000 -0.6743 7 F :pz 0.0049 -0.0919 3.7189 4.9993 -2.4090 0.0000 -3.2452 8 F :dxx 0.0002 0.0029 0.0107 0.0764 -0.0326 0.0041 -0.1643 9 F :dyy 0.0002 0.0029 0.0107 0.0764 -0.0326 -0.0041 -0.1643 10 F :dzz 0.0021 -0.0054 0.0164 0.0434 0.0107 -0.0000 -0.0920 11 F :dxx 0.0009 0.0060 0.1779 0.7306 -0.3810 -0.5072 -1.3818 12 F :dyy 0.0009 0.0060 0.1779 0.7306 -0.3810 0.5072 -1.3818 13 F :dzz 0.0009 -0.0147 0.0145 0.4841 0.2815 0.0000 -1.4694 14 F :fxxz -0.0002 0.0001 0.0092 -0.0522 -0.0292 0.0198 0.0946 15 F :fyyz -0.0002 0.0001 0.0092 -0.0522 -0.0292 -0.0198 0.0946 16 F :fzzz -0.0009 0.0024 0.0166 -0.0233 -0.0495 0.0000 0.0667 Orbital 8 9 10 11 12 1 F :s -0.3644 -0.0827 -0.0000 -0.0848 0.0000 2 F :s -1.9698 0.1638 -0.0000 -0.3055 0.0000 3 F :s 0.5898 2.8124 -0.0000 0.5873 0.0000 4 F :s -7.9051 -5.6172 0.0000 2.1008 0.0000 5 F :pz 1.7516 0.7586 -0.0000 -1.0028 0.0000 6 F :pz -1.2315 -2.5709 0.0000 0.1475 -0.0000 7 F :pz 1.7235 0.6461 -0.0000 -0.2298 -0.0000 8 F :dxx 0.0295 0.2959 -0.3434 0.1114 -0.2525 9 F :dyy 0.0295 0.2959 0.3434 0.1114 0.2525 10 F :dzz 0.1683 0.2053 0.0000 0.0107 -0.0000 11 F :dxx 0.8945 1.0148 0.3850 -0.2289 -0.1291 12 F :dyy 0.8945 1.0148 -0.3850 -0.2289 0.1291 13 F :dzz 0.2059 1.9078 -0.0000 0.2314 0.0000 14 F :fxxz 0.1478 -0.2069 -0.2833 0.4097 0.5123 15 F :fyyz 0.1478 -0.2069 0.2833 0.4097 -0.5123 16 F :fzzz 0.0855 -0.2774 0.0000 -0.2200 0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232 2 F :px 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842 3 F :px 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543 4 F :dxz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139 5 F :dxz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698 6 F :fxxx 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657 7 F :fxyy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657 8 F :fxzz 0.0013 -0.0814 -0.2254 0.2241 -0.0000 0.8521 -0.2240 Orbital 8 1 F :px 0.5975 2 F :px 0.6209 3 F :px 0.1803 4 F :dxz -1.2607 5 F :dxz -1.3553 6 F :fxxx 0.0229 7 F :fxyy 0.0229 8 F :fxzz 0.9766 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7678 0.3234 -0.9367 2.7800 -0.0000 0.0820 -1.0232 2 F :py 0.0520 0.6403 -0.6228 -6.6548 0.0000 0.6111 7.2842 3 F :py 0.3524 -2.0564 -0.9084 -0.4815 0.0000 0.7519 -0.1543 4 F :dyz 0.0093 0.0039 0.0423 0.0243 0.0000 0.1845 0.0139 5 F :dyz -0.0037 0.2351 2.1499 1.9014 -0.0000 -1.8898 -1.8698 6 F :fxxy 0.0017 -0.0457 -0.0436 0.3271 0.4835 0.1056 -0.7657 7 F :fyyy 0.0017 -0.0457 -0.0436 0.3271 -0.1612 0.1056 -0.7657 8 F :fyzz 0.0013 -0.0814 -0.2254 0.2241 0.0000 0.8521 -0.2240 Orbital 8 1 F :py 0.5975 2 F :py 0.6209 3 F :py 0.1803 4 F :dyz -1.2607 5 F :dyz -1.3553 6 F :fxxy 0.0229 7 F :fyyy 0.0229 8 F :fyzz 0.9766 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0082 -0.6867 0.5050 2 F :dxy 1.0144 0.7700 0.2581 3 F :fxyz -0.0395 -0.5666 -1.0247 Total CPU time used in SIRIUS : 0.18 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 10:05:57 2019 Host name : nazare073.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster MP2 energy : -196.9745923886544290 Iter. 1: Coupled cluster CC2 energy : -196.9745562120066609 Iter. 2: Coupled cluster CC2 energy : -196.9761541129872171 Iter. 3: Coupled cluster CC2 energy : -196.9763101291795806 Iter. 4: Coupled cluster CC2 energy : -196.9762860077678113 Iter. 5: Coupled cluster CC2 energy : -196.9762843878687022 Iter. 6: Coupled cluster CC2 energy : -196.9762847422060474 Iter. 7: Coupled cluster CC2 energy : -196.9762847804940122 Iter. 8: Coupled cluster CC2 energy : -196.9762847722734875 CC2 energy converged to within 0.10D-07 is -196.976284772273 Final 2-norm of the CC vector function: 5.23704756D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4599159807 Total MP2 energy: -196.9745923887 Total CC2 energy: -196.9762847723 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 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 0.8511046984 23.1597369500 2 0.9828174541 26.7438233525 3 1.3435273708 36.5592394848 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.125180073911167 @@ 1 2 -195.993467318146003 @@ 1 3 -195.632757401424357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3239 % Double Excitation Contribution : 1.6761 % ||T1||/||T2|| : 7.6592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.700125 | | 7 7 | 1 1 | 89 | | -0.700121 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.043230 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.043228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5547 % Double Excitation Contribution : 2.4453 % ||T1||/||T2|| : 6.3163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.675793 | | 7 7 | 1 1 | 89 | | 0.675793 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.046378 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.075768 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.046377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.197540 Printed all double excitations greater than 0.031275 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8448 % Double Excitation Contribution : 4.1552 % ||T1||/||T2|| : 4.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | 0.247223 | | 1 1 | 2 3 | 28 | | 0.419607 | | 5 5 | 1 2 | 68 | | 0.828407 | +-----------------------------------------------------------------------------+ | 6 5 6 5 | 1 1 1 2 | 82 68 | 3389 | 0.064957 | | 7 5 7 5 | 1 1 1 2 | 89 68 | 3984 | 0.064959 | | 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.041166 | | 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.041166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195801 Printed all double excitations greater than 0.040769 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 68 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7867804902 21.4093862082 2 0.8209949140 22.3404080399 3 1.2498632355 34.0105087103 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.189504282055282 @@ 1 2 -196.155289858251280 @@ 1 3 -195.726421536801467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4861 % Double Excitation Contribution (+/-): 0.2594 % / 0.2545 % ||T1||/||T2|| : 13.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.695765 | | 7 7 | 1 1 | 89 | | 0.695765 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.029683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.014338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3869 % Double Excitation Contribution (+/-): 0.1783 % / 0.4347 % ||T1||/||T2|| : 12.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.702630 | | 7 7 | 1 1 | 89 | | -0.702630 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.034600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.0105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0564 % Double Excitation Contribution (+/-): 0.2919 % / 0.6518 % ||T1||/||T2|| : 10.2457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.719252 | | 1 1 | 2 3 | 28 | | 0.222883 | | 5 5 | 1 2 | 68 | | 0.622086 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022064 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022064 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | 0.023251 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | 0.023251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019428 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4649467159 12.6518437223 2 1.2838871196 34.9363456927 3 1.3172315743 35.8436944624 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.511338056417202 @@ 2 2 -195.692397652707854 @@ 2 3 -195.659053197951238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9206 % Double Excitation Contribution : 3.0794 % ||T1||/||T2|| : 5.6102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.982405 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.045504 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.086843 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.074420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1603 % Double Excitation Contribution : 2.8397 % ||T1||/||T2|| : 5.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.970905 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.077790 | | 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | 0.058461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7297 % Double Excitation Contribution : 3.2703 % ||T1||/||T2|| : 5.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.970569 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | 0.055969 | | 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.063449 | | 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.059324 | | 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | 0.038040 | | 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038334 | | 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | 0.038668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036168 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 52 Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4467858182 12.1576605578 2 1.2381270889 33.6911519177 3 1.3076974112 35.5842566856 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.529498954103843 @@ 2 2 -195.738157683341853 @@ 2 3 -195.668587361108166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9799 % Double Excitation Contribution (+/-): 0.3274 % / 0.6927 % ||T1||/||T2|| : 9.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.990581 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.040060 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.033109 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.036893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1694 % Double Excitation Contribution (+/-): 0.2681 % / 0.5624 % ||T1||/||T2|| : 10.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.376661 | | 5 6 | 2 1 | 53 | | 0.894599 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | -0.025822 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | 0.019589 | | 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | -0.026099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9394 % Double Excitation Contribution (+/-): 0.3023 % / 0.7584 % ||T1||/||T2|| : 9.6584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.906760 | | 5 6 | 2 1 | 53 | | 0.390433 | +-----------------------------------------------------------------------------+ | 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.031203 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | 0.022916 | | 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | -0.027514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020597 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4649467159 12.6518437223 2 1.2838871196 34.9363456927 3 1.3172315743 35.8436944624 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.511338056417202 @@ 3 2 -195.692397652707854 @@ 3 3 -195.659053197951238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9206 % Double Excitation Contribution : 3.0794 % ||T1||/||T2|| : 5.6102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.982405 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.045504 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.074420 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.086843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196897 Printed all double excitations greater than 0.035096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1603 % Double Excitation Contribution : 2.8397 % ||T1||/||T2|| : 5.8494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.970905 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | 0.058461 | | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.077790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.197140 Printed all double excitations greater than 0.033703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7297 % Double Excitation Contribution : 3.2703 % ||T1||/||T2|| : 5.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.970569 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.059324 | | 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.055969 | | 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | 0.063449 | | 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.038040 | | 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.038668 | | 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.038334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.196702 Printed all double excitations greater than 0.036168 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4467858182 12.1576605578 2 1.2381270889 33.6911519177 3 1.3076974112 35.5842566856 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.529498954103843 @@ 3 2 -195.738157683341825 @@ 3 3 -195.668587361108166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9799 % Double Excitation Contribution (+/-): 0.3274 % / 0.6927 % ||T1||/||T2|| : 9.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.990581 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.036893 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.040060 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.033109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1694 % Double Excitation Contribution (+/-): 0.2681 % / 0.5624 % ||T1||/||T2|| : 10.9270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.376661 | | 5 7 | 2 1 | 56 | | 0.894599 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | -0.026099 | | 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | -0.025822 | | 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | -0.019589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018227 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9394 % Double Excitation Contribution (+/-): 0.3023 % / 0.7584 % ||T1||/||T2|| : 9.6584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.906760 | | 5 7 | 2 1 | 56 | | 0.390433 | +-----------------------------------------------------------------------------+ | 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.022916 | | 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.027514 | | 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.031203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020597 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8450923048 22.9961313999 2 0.8511041174 23.1597211414 3 1.5488023672 42.1450562805 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.131192467432982 @@ 4 2 -196.125180654869439 @@ 4 3 -195.427482405025160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0413 % Double Excitation Contribution : 1.9587 % ||T1||/||T2|| : 7.0750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.698711 | | 7 6 | 1 1 | 30 | | 0.698711 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.038933 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.038933 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.038933 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.038933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8527 % Double Excitation Contribution : 2.1473 % ||T1||/||T2|| : 6.7506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.698443 | | 7 6 | 1 1 | 30 | | 0.698443 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.040567 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045694 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.040567 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.045694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.1451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6077 % Double Excitation Contribution : 5.3923 % ||T1||/||T2|| : 4.1887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.686844 | | 3 2 | 1 1 | 10 | | 0.686844 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 12 1 3 | 11 38 | 6226 | 0.051550 | | 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.056945 | | 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | 0.056945 | | 6 1 7 1 | 5 9 1 2 | 41 22 | 5568 | 0.051550 | | 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.060166 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.047633 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.047633 | | 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.060166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194533 Printed all double excitations greater than 0.046443 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8209945281 22.3403975396 2 0.8456007115 23.0099658483 3 1.5363307198 41.8056854906 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.155290244127826 @@ 4 2 -196.130684060793044 @@ 4 3 -195.439954052454823 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3869 % Double Excitation Contribution (+/-): 0.1783 % / 0.4348 % ||T1||/||T2|| : 12.7323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702630 | | 7 6 | 1 1 | 30 | | 0.702630 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.016033 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.018574 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.016033 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.018574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199386 Printed all double excitations greater than 0.015660 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3129 % Double Excitation Contribution (+/-): 0.1859 % / 0.5012 % ||T1||/||T2|| : 12.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.703294 | | 7 6 | 1 1 | 30 | | -0.703294 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.017029 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.022182 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.017029 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.022182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.4340 % / 1.1951 % ||T1||/||T2|| : 7.7707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.699176 | | 3 2 | 1 1 | 10 | | 0.699176 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | -0.026079 | | 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | -0.028813 | | 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | -0.028813 | | 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | -0.026079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5005903505 13.6217563604 2 0.5338158243 14.5258674920 3 1.2589672914 34.2582426744 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.475694421732584 @@ 5 2 -196.442468947987237 @@ 5 3 -195.717317480859407 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7080 % Double Excitation Contribution : 2.2920 % ||T1||/||T2|| : 6.5291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.698336 | | 3 7 | 1 1 | 90 | | -0.698336 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.035907 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.053907 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.035907 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.053907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4638 % Double Excitation Contribution : 2.5362 % ||T1||/||T2|| : 6.1991 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697125 | | 3 7 | 1 1 | 90 | | 0.697125 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.043017 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.055178 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.043017 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.055178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197447 Printed all double excitations greater than 0.031851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0473 % Double Excitation Contribution : 3.9527 % ||T1||/||T2|| : 4.9294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 29 | | 0.954482 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054146 | | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.075934 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.075934 | | 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | 0.047035 | | 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.040901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039763 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4580632222 12.4645343306 2 0.4851282508 13.2010112244 3 1.2144369791 33.0465112374 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.518221550115328 @@ 5 2 -196.491156521445532 @@ 5 3 -195.761847793160143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3411 % Double Excitation Contribution (+/-): 0.2224 % / 0.4364 % ||T1||/||T2|| : 12.2792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.701413 | | 3 7 | 1 1 | 90 | | 0.701413 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.017629 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.017453 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020733 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.017453 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.020733 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.017629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2725 % Double Excitation Contribution (+/-): 0.2149 % / 0.5126 % ||T1||/||T2|| : 11.6815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.703486 | | 3 7 | 1 1 | 90 | | -0.703486 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020935 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021202 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020935 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8623 % Double Excitation Contribution (+/-): 0.3946 % / 0.7431 % ||T1||/||T2|| : 9.3219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.286813 | | 1 5 | 2 2 | 71 | | 0.227280 | | 5 1 | 1 3 | 29 | | 0.917332 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.030202 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.035034 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.030202 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.035034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021333 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 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 0.5057021471 13.7608554204 2 0.6134262122 16.6921763441 3 1.3848275656 37.6830749514 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.470582625179929 @@ 6 2 -196.362858560094395 @@ 6 3 -195.591457206700369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7004 % Double Excitation Contribution : 2.2996 % ||T1||/||T2|| : 6.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.963656 | | 1 6 | 2 1 | 54 | | 0.212594 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.063593 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.051713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1915 % Double Excitation Contribution : 2.8085 % ||T1||/||T2|| : 5.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | -0.211181 | | 1 6 | 2 1 | 54 | | 0.961129 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.033563 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.078058 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.065259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197171 Printed all double excitations greater than 0.033517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1289 % Double Excitation Contribution : 3.8711 % ||T1||/||T2|| : 4.9832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.961502 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.050191 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.043776 | | 2 5 6 6 | 5 13 1 1 | 87 64 | 6135 | 0.039638 | | 6 5 1 5 | 4 11 3 1 | 18 64 | 10830 | 0.043379 | | 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | 0.058487 | | 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | 0.054656 | | 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | -0.041571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039350 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 53 Start vector guessed from diagonal ... selected element no. 54 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 0.4833727215 13.1532408426 2 0.6039973142 16.4356029779 3 1.3717265218 37.3265774169 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.492912050727568 @@ 6 2 -196.372287458096650 @@ 6 3 -195.604558250429562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2535 % Double Excitation Contribution (+/-): 0.2379 % / 0.5086 % ||T1||/||T2|| : 11.5304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.984326 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.028906 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.022293 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.026073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1017 % Double Excitation Contribution (+/-): 0.2737 % / 0.6245 % ||T1||/||T2|| : 10.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.984500 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.035740 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.028873 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.033031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9126 % Double Excitation Contribution (+/-): 0.2351 % / 0.8524 % ||T1||/||T2|| : 9.5373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | 0.950855 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 4 11 3 1 | 18 64 | (-) 10830 | -0.020899 | | 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.028351 | | 6 5 1 5 | 5 12 2 1 | 12 65 | (-) 10892 | -0.026526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020856 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 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 0.5057021778 13.7608562552 2 0.6134263520 16.6921801488 3 1.3848274784 37.6830725787 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.470582594499973 @@ 7 2 -196.362858420274023 @@ 7 3 -195.591457293893114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7004 % Double Excitation Contribution : 2.2996 % ||T1||/||T2|| : 6.5181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.963656 | | 1 7 | 2 1 | 57 | | 0.212594 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.051712 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.063593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197687 Printed all double excitations greater than 0.030329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1915 % Double Excitation Contribution : 2.8085 % ||T1||/||T2|| : 5.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | -0.211182 | | 1 7 | 2 1 | 57 | | 0.961129 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.033565 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.065258 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.078057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197172 Printed all double excitations greater than 0.033517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1287 % Double Excitation Contribution : 3.8713 % ||T1||/||T2|| : 4.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.961502 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.050193 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.043778 | | 3 5 7 7 | 2 5 1 1 | 91 59 | 5659 | 0.039636 | | 7 5 1 5 | 4 11 3 1 | 18 64 | 13754 | 0.043381 | | 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | 0.054654 | | 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | 0.058486 | | 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.041591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039351 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 57 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 0.4833726799 13.1532397084 2 0.6039974671 16.4356071388 3 1.3717258094 37.3265580306 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.492912092408176 @@ 7 2 -196.372287305186205 @@ 7 3 -195.604558962863166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2535 % Double Excitation Contribution (+/-): 0.2379 % / 0.5086 % ||T1||/||T2|| : 11.5304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.984326 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.022293 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.026073 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.028906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199252 Printed all double excitations greater than 0.017281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1018 % Double Excitation Contribution (+/-): 0.2737 % / 0.6245 % ||T1||/||T2|| : 10.5037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.984499 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.028873 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.033030 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.035739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9125 % Double Excitation Contribution (+/-): 0.2351 % / 0.8524 % ||T1||/||T2|| : 9.5370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | -0.950856 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 4 11 3 1 | 18 64 | (-) 13754 | 0.020898 | | 7 5 1 5 | 5 12 1 1 | 5 65 | (-) 13809 | 0.026526 | | 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | 0.028351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.198910 Printed all double excitations greater than 0.020857 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5005905755 13.6217624825 2 0.5053219632 13.7505100911 3 1.8129335628 49.3324317258 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.475694196749032 @@ 8 2 -196.470962809048075 @@ 8 3 -195.163351209424548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7079 % Double Excitation Contribution : 2.2921 % ||T1||/||T2|| : 6.5290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.698330 | | 3 6 | 1 1 | 30 | | 0.698340 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043090 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046732 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.043089 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.046731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197695 Printed all double excitations greater than 0.030279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7735 % Double Excitation Contribution : 2.2265 % ||T1||/||T2|| : 6.6268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.698491 | | 3 6 | 1 1 | 30 | | 0.698496 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040645 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.046770 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040645 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.046769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.029843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.3324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0686 % Double Excitation Contribution : 99.9314 % ||T1||/||T2|| : 0.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.017080 | | 2 7 | 3 1 | 39 | | -0.006264 | | 3 6 | 2 1 | 31 | | 0.017086 | | 3 6 | 3 1 | 32 | | -0.006264 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.706843 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.706877 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.005236 Printed all double excitations greater than 0.199931 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4851282508 13.2010112244 2 0.5074105913 13.8073445509 3 1.8129231009 49.3321470420 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.491156521445845 @@ 8 2 -196.468874181015707 @@ 8 3 -195.163361671363106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2725 % Double Excitation Contribution (+/-): 0.2149 % / 0.5126 % ||T1||/||T2|| : 11.6815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703486 | | 3 6 | 1 1 | 30 | | 0.703486 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.020155 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.021981 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.020155 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2207 % Double Excitation Contribution (+/-): 0.2277 % / 0.5516 % ||T1||/||T2|| : 11.2836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703662 | | 3 6 | 1 1 | 30 | | -0.703662 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021745 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022347 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021745 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199219 Printed all double excitations greater than 0.017656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 49.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2751 % Double Excitation Contribution (+/-): 4.6452 % / 95.0797 % ||T1||/||T2|| : 0.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.033930 | | 2 7 | 3 1 | 39 | | -0.012736 | | 3 6 | 2 1 | 31 | | -0.033930 | | 3 6 | 3 1 | 32 | | 0.012736 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.215514 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.689487 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.689487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.010490 Printed all double excitations greater than 0.199725 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -196.9762847722734875 Iter. 1: Coupled cluster CCSD energy : -196.9737522550450706 Iter. 2: Coupled cluster CCSD energy : -196.9779298358948552 Iter. 3: Coupled cluster CCSD energy : -196.9782626589752113 Iter. 4: Coupled cluster CCSD energy : -196.9782328232830935 Iter. 5: Coupled cluster CCSD energy : -196.9782399212991209 Iter. 6: Coupled cluster CCSD energy : -196.9782397235802875 Iter. 7: Coupled cluster CCSD energy : -196.9782395260657495 Iter. 8: Coupled cluster CCSD energy : -196.9782394602781039 Iter. 9: Coupled cluster CCSD energy : -196.9782394545136981 CCSD energy converged to within 0.10D-07 is -196.978239454514 Final 2-norm of the CC vector function: 2.08522738D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9762847723 Total CCSD energy: -196.9782394545 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8488050185 23.0971594789 2 0.9897005622 26.9311222512 3 1.2394520788 33.7272067257 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.129434435969927 @@ 1 2 -195.988538892299005 @@ 1 3 -195.738787375727810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9837 % Double Excitation Contribution : 2.0163 % ||T1||/||T2|| : 6.9711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.698734 | | 7 7 | 1 1 | 89 | | -0.698734 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.049208 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.028399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4917 % Double Excitation Contribution : 2.5083 % ||T1||/||T2|| : 6.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.672253 | | 7 7 | 1 1 | 89 | | 0.672253 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.047645 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.066816 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.047645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.197476 Printed all double excitations greater than 0.031675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4972 % Double Excitation Contribution : 99.5028 % ||T1||/||T2|| : 0.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.046643 | | 3 3 | 1 1 | 47 | | -0.046635 | | 6 6 | 1 1 | 82 | | 0.017236 | | 7 7 | 1 1 | 89 | | -0.017233 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.381521 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.381456 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.505113 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.505063 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.222118 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.222103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.014102 Printed all double excitations greater than 0.199502 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7849075958 21.3584221592 2 0.8195283770 22.3005015378 3 1.2483132303 33.9683309254 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.193331858693142 @@ 1 2 -196.158711077502858 @@ 1 3 -195.729926224165780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4806 % Double Excitation Contribution (+/-): 0.2653 % / 0.2541 % ||T1||/||T2|| : 13.8395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.695443 | | 7 7 | 1 1 | 89 | | 0.695443 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.030349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3493 % Double Excitation Contribution (+/-): 0.1496 % / 0.5011 % ||T1||/||T2|| : 12.3563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.702289 | | 7 7 | 1 1 | 89 | | -0.702289 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8886 % Double Excitation Contribution (+/-): 0.3283 % / 0.7830 % ||T1||/||T2|| : 9.4329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 27 | | -0.710571 | | 1 1 | 2 3 | 28 | | 0.229620 | | 5 5 | 1 2 | 68 | | 0.626673 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022294 | | 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022294 | | 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | 0.024408 | | 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | 0.024408 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.026018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198886 Printed all double excitations greater than 0.021084 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4715726993 12.8321459023 2 1.2682246374 34.5101478736 3 1.2823262086 34.8938711451 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.506666755262302 @@ 2 2 -195.710014817084215 @@ 2 3 -195.695913245900527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9652 % Double Excitation Contribution : 3.0348 % ||T1||/||T2|| : 5.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.982309 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048167 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.087949 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.067605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.034841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4192 % Double Excitation Contribution : 96.5808 % ||T1||/||T2|| : 0.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | 0.046524 | | 5 6 | 2 1 | 53 | | -0.176653 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.332046 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.400733 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.790881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.036982 Printed all double excitations greater than 0.196551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4712 % Double Excitation Contribution : 7.5288 % ||T1||/||T2|| : 3.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 53 | | 0.946100 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | 0.074912 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.143472 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.157135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054877 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4528790190 12.3234649856 2 1.2190449945 33.1719017156 3 1.2376430432 33.6779803642 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.525360435552756 @@ 2 2 -195.759194459976300 @@ 2 3 -195.740596411280649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0874 % Double Excitation Contribution (+/-): 0.2437 % / 0.6690 % ||T1||/||T2|| : 10.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.990659 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.039907 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.027777 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.034575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6270 % Double Excitation Contribution (+/-): 45.4017 % / 53.9713 % ||T1||/||T2|| : 0.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.062768 | | 2 1 | 1 3 | 15 | | 0.037545 | | 5 6 | 2 1 | 53 | | 0.026267 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.547624 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.654721 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.250154 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.375028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.015837 Printed all double excitations greater than 0.199372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4824 % Double Excitation Contribution (+/-): 1.0975 % / 1.4201 % ||T1||/||T2|| : 6.2225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 15 | | -0.370501 | | 5 6 | 2 1 | 53 | | 0.881739 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.049120 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | -0.090784 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.068652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.031734 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4715726993 12.8321459023 2 1.2682246374 34.5101478736 3 1.2823262086 34.8938711451 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.506666755262273 @@ 3 2 -195.710014817084215 @@ 3 3 -195.695913245900499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9652 % Double Excitation Contribution : 3.0348 % ||T1||/||T2|| : 5.6526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.982309 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048167 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.067605 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.087949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196942 Printed all double excitations greater than 0.034841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 34.5101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4192 % Double Excitation Contribution : 96.5808 % ||T1||/||T2|| : 0.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | 0.046524 | | 5 7 | 2 1 | 56 | | -0.176653 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.400733 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.332046 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.790881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.036982 Printed all double excitations greater than 0.196551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4712 % Double Excitation Contribution : 7.5288 % ||T1||/||T2|| : 3.5046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 56 | | 0.946100 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | 0.074912 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.157135 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.143472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.192324 Printed all double excitations greater than 0.054877 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4528790190 12.3234649856 2 1.2190449945 33.1719017156 3 1.2376430432 33.6779803642 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.525360435552756 @@ 3 2 -195.759194459976300 @@ 3 3 -195.740596411280649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0874 % Double Excitation Contribution (+/-): 0.2437 % / 0.6690 % ||T1||/||T2|| : 10.4199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.990659 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.034575 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.039907 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.027777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6270 % Double Excitation Contribution (+/-): 45.4017 % / 53.9713 % ||T1||/||T2|| : 0.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.062768 | | 3 1 | 1 3 | 15 | | 0.037545 | | 5 7 | 2 1 | 56 | | 0.026267 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.250154 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.547624 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.654721 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.375028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.015837 Printed all double excitations greater than 0.199372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4824 % Double Excitation Contribution (+/-): 1.0975 % / 1.4201 % ||T1||/||T2|| : 6.2225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 15 | | -0.370501 | | 5 7 | 2 1 | 56 | | 0.881739 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.068652 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.049120 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.090784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.197466 Printed all double excitations greater than 0.031734 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8434206067 22.9506421789 2 0.8488050742 23.0971609932 3 1.2394525756 33.7272202449 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.134818847837749 @@ 4 2 -196.129434380321783 @@ 4 3 -195.738786878906865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6561 % Double Excitation Contribution : 2.3439 % ||T1||/||T2|| : 6.4548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.697141 | | 7 6 | 1 1 | 30 | | 0.697141 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.043606 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.043606 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.043606 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197642 Printed all double excitations greater than 0.030620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3310 % Double Excitation Contribution : 2.6690 % ||T1||/||T2|| : 6.0388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.696403 | | 7 6 | 1 1 | 30 | | 0.696403 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.044643 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.053445 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.044643 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.053445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197313 Printed all double excitations greater than 0.032674 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2610 % Double Excitation Contribution : 99.7390 % ||T1||/||T2|| : 0.0512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.033796 | | 3 2 | 1 1 | 10 | | 0.033796 | | 6 7 | 1 1 | 37 | | 0.012483 | | 7 6 | 1 1 | 30 | | 0.012483 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.731743 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.437202 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.437202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.010218 Printed all double excitations greater than 0.199739 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8195289818 22.3005179957 2 0.8434356308 22.9510510064 3 1.1995522522 32.6414772139 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.158710472685271 @@ 4 2 -196.134803823700565 @@ 4 3 -195.778687202336272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3492 % Double Excitation Contribution (+/-): 0.1496 % / 0.5011 % ||T1||/||T2|| : 12.3559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702290 | | 7 6 | 1 1 | 30 | | 0.702290 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.016169 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.021018 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.016169 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2430 % Double Excitation Contribution (+/-): 0.1535 % / 0.6035 % ||T1||/||T2|| : 11.4499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702849 | | 7 6 | 1 1 | 30 | | -0.702849 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.025957 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.025957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199242 Printed all double excitations greater than 0.017401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1164 % Double Excitation Contribution (+/-): 0.2581 % / 99.6256 % ||T1||/||T2|| : 0.0341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.014787 | | 3 2 | 1 1 | 10 | | -0.014787 | | 6 7 | 1 1 | 37 | | 0.018631 | | 7 6 | 1 1 | 30 | | -0.018631 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.756851 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.429216 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.429216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.006822 Printed all double excitations greater than 0.199884 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5011497091 13.6369772813 2 0.5351966265 14.5634410324 3 1.2652050827 34.4279816099 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.477089745404044 @@ 5 2 -196.443042827981401 @@ 5 3 -195.713034371807424 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4296 % Double Excitation Contribution : 2.5704 % ||T1||/||T2|| : 6.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.697282 | | 3 7 | 1 1 | 90 | | -0.697282 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033377 | | 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.032552 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.062685 | | 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.032552 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033377 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.062685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2337 % Double Excitation Contribution : 2.7663 % ||T1||/||T2|| : 5.9287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.696244 | | 3 7 | 1 1 | 90 | | 0.696244 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.042288 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.061842 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.042288 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.061842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197214 Printed all double excitations greater than 0.033264 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8754 % Double Excitation Contribution : 9.1246 % ||T1||/||T2|| : 3.1558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 71 | | 0.195171 | | 5 1 | 1 3 | 29 | | 0.920366 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.068294 | | 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.068294 | | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.157747 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.157747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.190657 Printed all double excitations greater than 0.060414 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4582314163 12.4691111251 2 0.4860698767 13.2266341675 3 1.2182747988 33.1509436238 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.520008038248591 @@ 5 2 -196.492169577824484 @@ 5 3 -195.759964655699662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3501 % Double Excitation Contribution (+/-): 0.1919 % / 0.4580 % ||T1||/||T2|| : 12.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.701306 | | 3 7 | 1 1 | 90 | | 0.701306 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.017254 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.016926 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022488 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.016926 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.022488 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.017254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016124 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2788 % Double Excitation Contribution (+/-): 0.1672 % / 0.5541 % ||T1||/||T2|| : 11.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.703437 | | 3 7 | 1 1 | 90 | | -0.703437 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022476 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022636 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022476 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016985 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7601 % Double Excitation Contribution (+/-): 0.3095 % / 0.9304 % ||T1||/||T2|| : 8.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.302880 | | 1 5 | 2 2 | 71 | | 0.243058 | | 5 1 | 1 3 | 29 | | 0.906715 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.025816 | | 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.032936 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.025816 | | 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.032936 | | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.026175 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | 0.026175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022270 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5068996519 13.7934411845 2 0.6157289097 16.7548359297 3 1.2773771671 34.7592008757 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.471339802585504 @@ 6 2 -196.362510544861834 @@ 6 3 -195.700862287385945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4683 % Double Excitation Contribution : 2.5317 % ||T1||/||T2|| : 6.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.961772 | | 1 6 | 2 1 | 54 | | 0.215129 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.033324 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.070495 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.050476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9748 % Double Excitation Contribution : 3.0252 % ||T1||/||T2|| : 5.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | -0.213991 | | 1 6 | 2 1 | 54 | | 0.959124 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.083619 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.062022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6926 % Double Excitation Contribution : 98.3074 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | -0.107267 | | 5 2 | 1 1 | 22 | | -0.068232 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.712974 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.615494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.026020 Printed all double excitations greater than 0.198300 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4846041279 13.1867491128 2 0.6062801393 16.4977218086 3 1.2563443657 34.1868692354 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.493635326657483 @@ 6 2 -196.371959315243146 @@ 6 3 -195.721895088802626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2560 % Double Excitation Contribution (+/-): 0.1961 % / 0.5479 % ||T1||/||T2|| : 11.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.984068 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.032088 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.019754 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.026441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1299 % Double Excitation Contribution (+/-): 0.2141 % / 0.6560 % ||T1||/||T2|| : 10.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.984186 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.037028 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.024412 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.032331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8016 % Double Excitation Contribution (+/-): 10.4562 % / 87.7422 % ||T1||/||T2|| : 0.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | -0.120435 | | 5 2 | 1 1 | 22 | | 0.055385 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.486943 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.313633 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.734654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.026844 Printed all double excitations greater than 0.198190 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5068996519 13.7934411844 2 0.6157289096 16.7548359270 3 1.2773771671 34.7592008747 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.471339802589227 @@ 7 2 -196.362510544960401 @@ 7 3 -195.700862287423547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4683 % Double Excitation Contribution : 2.5317 % ||T1||/||T2|| : 6.2047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.961772 | | 1 7 | 2 1 | 57 | | 0.215129 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.033324 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.050476 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.070495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9748 % Double Excitation Contribution : 3.0252 % ||T1||/||T2|| : 5.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | -0.213991 | | 1 7 | 2 1 | 57 | | 0.959124 | +-----------------------------------------------------------------------------+ | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.062022 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.083619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.196952 Printed all double excitations greater than 0.034786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6926 % Double Excitation Contribution : 98.3074 % ||T1||/||T2|| : 0.1312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | -0.107267 | | 5 3 | 1 1 | 25 | | -0.068232 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.712966 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.615502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.026020 Printed all double excitations greater than 0.198300 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4846041276 13.1867491058 2 0.6062801391 16.4977218049 3 1.2563443651 34.1868692178 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.493635326917115 @@ 7 2 -196.371959315379456 @@ 7 3 -195.721895089447912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2560 % Double Excitation Contribution (+/-): 0.1961 % / 0.5479 % ||T1||/||T2|| : 11.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.984068 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.019754 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.026441 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.032088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199255 Printed all double excitations greater than 0.017251 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1299 % Double Excitation Contribution (+/-): 0.2141 % / 0.6560 % ||T1||/||T2|| : 10.6738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.984186 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.024412 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.032331 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.037028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8016 % Double Excitation Contribution (+/-): 10.4562 % / 87.7422 % ||T1||/||T2|| : 0.1354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | 0.120435 | | 5 3 | 1 1 | 25 | | -0.055385 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.313633 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.486937 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.734661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.026844 Printed all double excitations greater than 0.198190 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5011496055 13.6369744631 2 0.5059850981 13.7685549084 3 1.3031728507 35.4611371324 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.477089848970763 @@ 8 2 -196.472254356430938 @@ 8 3 -195.675066603812922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4296 % Double Excitation Contribution : 2.5704 % ||T1||/||T2|| : 6.1566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.697282 | | 3 6 | 1 1 | 30 | | 0.697282 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043800 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052262 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.043800 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.052262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.197413 Printed all double excitations greater than 0.032065 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5491 % Double Excitation Contribution : 2.4509 % ||T1||/||T2|| : 6.3088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.697627 | | 3 6 | 1 1 | 30 | | 0.697627 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.040928 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.052132 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040928 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.052132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197534 Printed all double excitations greater than 0.031311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0083 % Double Excitation Contribution : 99.9917 % ||T1||/||T2|| : 0.0091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.005394 | | 2 7 | 3 1 | 39 | | -0.002957 | | 3 6 | 2 1 | 31 | | 0.005393 | | 3 6 | 3 1 | 32 | | -0.002957 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.646711 | | 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | 0.227327 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.646744 | | 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | 0.227320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4860698767 13.2266341675 2 0.5083837384 13.8338252327 3 1.2582366420 34.2383606932 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.492169577824512 @@ 8 2 -196.469855716077916 @@ 8 3 -195.720002812489440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2788 % Double Excitation Contribution (+/-): 0.1672 % / 0.5541 % ||T1||/||T2|| : 11.7325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703437 | | 3 6 | 1 1 | 30 | | 0.703437 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.021023 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.024089 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.021023 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.024089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.016985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2252 % Double Excitation Contribution (+/-): 0.1790 % / 0.5959 % ||T1||/||T2|| : 11.3164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703613 | | 3 6 | 1 1 | 30 | | -0.703613 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022235 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.024074 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022235 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.024074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199224 Printed all double excitations greater than 0.017605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0332 % Double Excitation Contribution (+/-): 2.7513 % / 97.2155 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.010725 | | 2 7 | 3 1 | 39 | | -0.006131 | | 3 6 | 2 1 | 31 | | -0.010725 | | 3 6 | 3 1 | 32 | | 0.006131 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.638754 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.221481 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.638754 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.221481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.003644 Printed all double excitations greater than 0.199967 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 95 Number of t2 amplitudes : 20492 Total number of amplitudes in ccsd : 20587 Iter. 1: Coupled cluster RSTAR energy : -196.9782394545136981 Iter. 1: Coupled cluster CC3 energy : -196.9876954834154503 Iter. 2: Coupled cluster CC3 energy : -196.9874864673526247 Iter. 3: Coupled cluster CC3 energy : -196.9875866494410843 Iter. 4: Coupled cluster CC3 energy : -196.9876094431263596 Iter. 5: Coupled cluster CC3 energy : -196.9876046329615065 Iter. 6: Coupled cluster CC3 energy : -196.9876047178896670 Iter. 7: Coupled cluster CC3 energy : -196.9876047757686308 Iter. 8: Coupled cluster CC3 energy : -196.9876047579169267 Iter. 9: Coupled cluster CC3 energy : -196.9876047587698338 CC3 energy converged to within 0.10D-07 is -196.987604758770 Final 2-norm of the CC vector function: 6.27067711D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9782394545 Total CC3 energy: -196.9876047588 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20587 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.239452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8495694751 23.1179613993 2 0.9882633082 26.8920125797 3 1.0284746851 27.9862198057 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.138035283694109 @@ 1 2 -195.999341450583330 @@ 1 3 -195.959130073696713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5203 % Double Excitation Contribution : 2.4797 % ||T1||/||T2|| : 6.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.697054 | | 7 7 | 1 1 | 89 | | -0.697054 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.055108 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.055108 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.034681 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.034681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3250 % Double Excitation Contribution : 3.6750 % ||T1||/||T2|| : 5.1196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.669099 | | 7 7 | 1 1 | 89 | | 0.669099 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054489 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.079764 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054489 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.043046 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.043046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.196291 Printed all double excitations greater than 0.038341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3707 % Double Excitation Contribution : 99.6293 % ||T1||/||T2|| : 0.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.022843 | | 3 3 | 1 1 | 47 | | -0.022843 | | 6 6 | 1 1 | 82 | | 0.036327 | | 7 7 | 1 1 | 89 | | -0.036327 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.355695 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.355694 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.527882 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.527882 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.234846 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.234846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.012177 Printed all double excitations greater than 0.199629 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849467 23.115173 2 0.988025 26.885521 3 1.039640 28.290046 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849472 23.115297 2 0.988035 26.885810 3 1.039088 28.275015 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849471 23.115282 2 0.988034 26.885780 3 1.039114 28.275737 Converged root to diff. -0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.948490519721133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5522 % Double Excitation Contribution : 2.4478 % ||T1||/||T2|| : 6.3129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.697170 | | 7 7 | 1 1 | 89 | | -0.697170 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054805 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054805 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.033595 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.033595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5061 % Double Excitation Contribution : 3.4939 % ||T1||/||T2|| : 5.2556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.669783 | | 7 7 | 1 1 | 89 | | 0.669783 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054281 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.079059 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054281 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.038199 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.038199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.196475 Printed all double excitations greater than 0.037384 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3421 % Double Excitation Contribution : 99.6579 % ||T1||/||T2|| : 0.0586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | 0.023503 | | 3 3 | 1 1 | 47 | | -0.023503 | | 6 6 | 1 1 | 82 | | 0.033860 | | 7 7 | 1 1 | 89 | | -0.033860 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.356632 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.356632 | | 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.526949 | | 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.526949 | | 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.234260 | | 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.234261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.011698 Printed all double excitations greater than 0.199658 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= 0.988034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849450 23.114702 2 0.987982 26.884366 Converged root to diff. 0.000052 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -195.999622442211461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5591 % Double Excitation Contribution : 2.4409 % ||T1||/||T2|| : 6.3220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.697194 | | 7 7 | 1 1 | 89 | | -0.697194 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054725 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054725 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.033389 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.033389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.197544 Printed all double excitations greater than 0.031247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5385 % Double Excitation Contribution : 3.4615 % ||T1||/||T2|| : 5.2810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.669908 | | 7 7 | 1 1 | 89 | | 0.669908 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054215 | | 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.078882 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.054215 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.037318 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.037318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.196508 Printed all double excitations greater than 0.037210 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.849450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.849389 23.113051 Converged root to diff. 0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.138215742692068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5772 % Double Excitation Contribution : 2.4228 % ||T1||/||T2|| : 6.3463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.697261 | | 7 7 | 1 1 | 89 | | -0.697261 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.054557 | | 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.054557 | | 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.032761 | | 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.032761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031130 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41079 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.248313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7879232852 21.4404832425 2 0.8214367287 22.3524304276 3 1.0600372143 28.8450799155 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.199681473536458 @@ 1 2 -196.166168030114676 @@ 1 3 -195.927567544458697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3719 % Double Excitation Contribution (+/-): 0.3437 % / 0.2844 % ||T1||/||T2|| : 12.5781 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.695218 | | 7 7 | 1 1 | 89 | | 0.695218 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.035411 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.016842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.015851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1920 % Double Excitation Contribution (+/-): 0.1747 % / 0.6333 % ||T1||/||T2|| : 11.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.701726 | | 7 7 | 1 1 | 89 | | -0.701726 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.042865 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.024092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8524 % Double Excitation Contribution (+/-): 98.9056 % / 0.2420 % ||T1||/||T2|| : 0.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.040302 | | 3 3 | 1 1 | 47 | | -0.040302 | | 6 6 | 1 1 | 82 | | -0.050758 | | 7 7 | 1 1 | 89 | | -0.050758 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.988087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.018465 Printed all double excitations greater than 0.199146 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.060037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787694 21.434257 2 0.821269 22.347873 3 1.071940 29.168972 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787714 21.434800 2 0.821288 22.348396 3 1.071232 29.149717 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.071232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787713 21.434767 2 0.821287 22.348365 3 1.071274 29.150861 Converged root to diff. -0.000042 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -195.916330314222961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3784 % Double Excitation Contribution (+/-): 0.3384 % / 0.2832 % ||T1||/||T2|| : 12.6438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.695233 | | 7 7 | 1 1 | 89 | | 0.695233 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.035126 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.016212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2021 % Double Excitation Contribution (+/-): 0.1736 % / 0.6244 % ||T1||/||T2|| : 11.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.701762 | | 7 7 | 1 1 | 89 | | -0.701762 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.042550 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.023246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017865 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8299 % Double Excitation Contribution (+/-): 98.9224 % / 0.2477 % ||T1||/||T2|| : 0.0915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 40 | | -0.042012 | | 3 3 | 1 1 | 47 | | -0.042012 | | 6 6 | 1 1 | 82 | | -0.048103 | | 7 7 | 1 1 | 89 | | -0.048103 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.987973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.018220 Printed all double excitations greater than 0.199168 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= 0.821287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787451 21.427631 2 0.821086 22.342892 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= 0.821086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787451 21.427623 2 0.821086 22.342884 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.166518848134643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3856 % Double Excitation Contribution (+/-): 0.3324 % / 0.2819 % ||T1||/||T2|| : 12.7190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.695244 | | 7 7 | 1 1 | 89 | | 0.695244 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2128 % Double Excitation Contribution (+/-): 0.1723 % / 0.6150 % ||T1||/||T2|| : 11.2262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.701799 | | 7 7 | 1 1 | 89 | | -0.701799 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.042205 | | 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.022399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017745 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.787451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.787420 21.426775 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.200185238103558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.4268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3864 % Double Excitation Contribution (+/-): 0.3319 % / 0.2817 % ||T1||/||T2|| : 12.7266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 82 | | 0.695248 | | 7 7 | 1 1 | 89 | | 0.695248 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | 0.034746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015667 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.282326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4755892062 12.9414406151 2 1.0327560618 28.1027219915 3 1.1611556460 31.5966524106 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.512015552605106 @@ 2 2 -195.954848697018548 @@ 2 3 -195.826449112779557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8807 % Double Excitation Contribution : 4.1193 % ||T1||/||T2|| : 4.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976686 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055754 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.107954 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.086633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0586 % Double Excitation Contribution : 99.9414 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.021974 | | 1 2 | 2 1 | 23 | | 0.006598 | | 2 1 | 1 3 | 15 | | 0.006557 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.200018 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.530858 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.786964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.004840 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0709 % Double Excitation Contribution : 96.9291 % ||T1||/||T2|| : 0.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.069081 | | 2 1 | 1 3 | 15 | | 0.042655 | | 5 6 | 2 1 | 53 | | -0.153277 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.285832 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.630849 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.404426 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.348535 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.339648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.035048 Printed all double excitations greater than 0.196905 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.161156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475222 12.931437 2 1.040638 28.317197 3 1.167927 31.780914 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475240 12.931939 2 1.040218 28.305771 3 1.167569 31.771163 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475239 12.931904 2 1.040240 28.306374 3 1.167588 31.771679 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.820017011458589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9296 % Double Excitation Contribution : 4.0704 % ||T1||/||T2|| : 4.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.976939 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055465 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.107066 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.085726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0589 % Double Excitation Contribution : 99.9411 % ||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 | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.021964 | | 1 2 | 2 1 | 23 | | 0.006706 | | 2 1 | 1 3 | 15 | | 0.006844 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.204319 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.526933 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.788065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.004852 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3903 % Double Excitation Contribution : 96.6097 % ||T1||/||T2|| : 0.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.071275 | | 2 1 | 1 3 | 15 | | 0.044727 | | 5 6 | 2 1 | 53 | | -0.161706 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.281542 | | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.635817 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.407587 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.345999 | | 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.329676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.036825 Printed all double excitations greater than 0.196581 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= 1.040240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474893 12.922506 2 1.047871 28.514029 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= 1.047871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474912 12.923018 2 1.047441 28.502309 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= 1.047441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474911 12.922980 2 1.047465 28.502968 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.940139944105312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9759 % Double Excitation Contribution : 4.0241 % ||T1||/||T2|| : 4.8837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.977178 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.055183 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.106223 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.084874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0592 % Double Excitation Contribution : 99.9408 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.021947 | | 1 2 | 2 1 | 23 | | 0.006815 | | 2 1 | 1 3 | 15 | | 0.007139 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.208537 | | 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.523064 | | 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.789132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.004866 Printed all double excitations greater than 0.199941 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473738 12.891080 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473736 12.891009 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.513868869390109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1466 % Double Excitation Contribution : 3.8534 % ||T1||/||T2|| : 4.9951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.978063 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.054102 | | 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.103091 | | 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.081742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039260 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.237643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4575614474 12.4508803445 2 1.0037114664 27.3123783472 3 1.0452883857 28.4437438734 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.530043311383196 @@ 2 2 -195.983893292403280 @@ 2 3 -195.942316373074675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7462 % Double Excitation Contribution (+/-): 0.3395 % / 0.9144 % ||T1||/||T2|| : 8.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988823 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.049516 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.036447 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.043902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0437 % Double Excitation Contribution (+/-): 71.3946 % / 28.5617 % ||T1||/||T2|| : 0.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.013157 | | 2 1 | 1 3 | 15 | | 0.011312 | | 5 6 | 1 1 | 52 | | -0.004597 | | 5 6 | 2 1 | 53 | | -0.009608 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.379117 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.825654 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.203388 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.275463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.004183 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3029 % Double Excitation Contribution (+/-): 27.9048 % / 70.7922 % ||T1||/||T2|| : 0.1149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.099744 | | 5 6 | 2 1 | 53 | | -0.048947 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.599102 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.515030 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.278507 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.467493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.022829 Printed all double excitations greater than 0.198693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.045288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456976 12.434956 2 1.014499 27.605922 3 1.056025 28.735901 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.056025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457006 12.435753 2 1.013933 27.590515 3 1.055459 28.720500 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457003 12.435675 2 1.013963 27.591330 3 1.055489 28.721304 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -195.932116230195959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7700 % Double Excitation Contribution (+/-): 0.3325 % / 0.8975 % ||T1||/||T2|| : 8.9611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988950 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.048858 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.035789 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.043246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0490 % Double Excitation Contribution (+/-): 69.7892 % / 30.1618 % ||T1||/||T2|| : 0.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.014893 | | 2 1 | 1 3 | 15 | | 0.011821 | | 5 6 | 2 1 | 53 | | -0.009283 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.390481 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.816034 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.207729 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.283393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.004429 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3751 % Double Excitation Contribution (+/-): 29.4654 % / 69.1595 % ||T1||/||T2|| : 0.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | -0.101837 | | 5 6 | 2 1 | 53 | | -0.051742 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.594549 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.529070 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.272017 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.462102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.023453 Printed all double excitations greater than 0.198620 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= 1.013963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456890 12.432603 2 1.016129 27.650267 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= 1.016129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456900 12.432891 2 1.016017 27.647231 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= 1.016017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456900 12.432876 2 1.016023 27.647387 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -195.971581940354156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.3311 % / 0.8940 % ||T1||/||T2|| : 8.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.988977 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.048727 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.035660 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.043116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0501 % Double Excitation Contribution (+/-): 69.4572 % / 30.4927 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 22 | | 0.015267 | | 2 1 | 1 3 | 15 | | 0.011913 | | 5 6 | 2 1 | 53 | | -0.009154 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.392835 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.814033 | | 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.208642 | | 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.284950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.004478 Printed all double excitations greater than 0.199950 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455675 12.399544 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455671 12.399431 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.531934050677791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8280 % Double Excitation Contribution (+/-): 0.3159 % / 0.8561 % ||T1||/||T2|| : 9.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 52 | | 0.989263 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.047239 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.034216 | | 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.041642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021652 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.282326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4755892062 12.9414406151 2 1.0327560618 28.1027219915 3 1.1611556460 31.5966524106 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.512015552605078 @@ 3 2 -195.954848697018548 @@ 3 3 -195.826449112779528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8807 % Double Excitation Contribution : 4.1193 % ||T1||/||T2|| : 4.8245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976686 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055754 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.086633 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.107954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0586 % Double Excitation Contribution : 99.9414 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.021974 | | 1 3 | 2 1 | 26 | | 0.006598 | | 3 1 | 1 3 | 15 | | 0.006557 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.530858 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.200018 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.786964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.004840 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.5967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0709 % Double Excitation Contribution : 96.9291 % ||T1||/||T2|| : 0.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.069081 | | 3 1 | 1 3 | 15 | | 0.042655 | | 5 7 | 2 1 | 56 | | -0.153277 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.285832 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.404426 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.630849 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.348535 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.339648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.035048 Printed all double excitations greater than 0.196905 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.161156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475222 12.931437 2 1.040638 28.317197 3 1.167927 31.780914 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475240 12.931939 2 1.040218 28.305771 3 1.167569 31.771163 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.475239 12.931904 2 1.040240 28.306374 3 1.167588 31.771679 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.820017011458589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9296 % Double Excitation Contribution : 4.0704 % ||T1||/||T2|| : 4.8546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.976939 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055465 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.085726 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.107066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195887 Printed all double excitations greater than 0.040351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0589 % Double Excitation Contribution : 99.9411 % ||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 | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.021964 | | 1 3 | 2 1 | 26 | | 0.006706 | | 3 1 | 1 3 | 15 | | 0.006844 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.526933 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.204319 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.788065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.004852 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3903 % Double Excitation Contribution : 96.6097 % ||T1||/||T2|| : 0.1873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.071275 | | 3 1 | 1 3 | 15 | | 0.044727 | | 5 7 | 2 1 | 56 | | -0.161706 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.281542 | | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.407587 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.635817 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.345999 | | 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.329676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.036825 Printed all double excitations greater than 0.196581 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= 1.040240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474893 12.922506 2 1.047871 28.514029 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= 1.047871 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474912 12.923018 2 1.047441 28.502309 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= 1.047441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.474911 12.922980 2 1.047465 28.502968 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.940139944105283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9759 % Double Excitation Contribution : 4.0241 % ||T1||/||T2|| : 4.8837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.977178 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.055183 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.084874 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.106223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.195935 Printed all double excitations greater than 0.040120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0592 % Double Excitation Contribution : 99.9408 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.021947 | | 1 3 | 2 1 | 26 | | 0.006815 | | 3 1 | 1 3 | 15 | | 0.007139 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.523064 | | 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.208537 | | 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.789132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.004866 Printed all double excitations greater than 0.199941 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.474911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473738 12.891080 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473736 12.891009 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.513868869390109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1466 % Double Excitation Contribution : 3.8534 % ||T1||/||T2|| : 4.9951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.978063 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.054102 | | 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.081742 | | 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.103091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196109 Printed all double excitations greater than 0.039260 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.237643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4575614474 12.4508803445 2 1.0037114664 27.3123783472 3 1.0452883857 28.4437438734 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.530043311383196 @@ 3 2 -195.983893292403280 @@ 3 3 -195.942316373074675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7462 % Double Excitation Contribution (+/-): 0.3395 % / 0.9144 % ||T1||/||T2|| : 8.8744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988823 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.043902 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.049516 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.036447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0437 % Double Excitation Contribution (+/-): 71.3946 % / 28.5617 % ||T1||/||T2|| : 0.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.013157 | | 3 1 | 1 3 | 15 | | 0.011312 | | 5 7 | 1 1 | 55 | | -0.004597 | | 5 7 | 2 1 | 56 | | -0.009608 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.203388 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.379117 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.825654 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.275463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.004183 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3029 % Double Excitation Contribution (+/-): 27.9048 % / 70.7922 % ||T1||/||T2|| : 0.1149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.099744 | | 5 7 | 2 1 | 56 | | -0.048947 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.278507 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.599102 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.515030 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.467493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.022829 Printed all double excitations greater than 0.198693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.045288 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456976 12.434956 2 1.014499 27.605922 3 1.056025 28.735901 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.056025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457006 12.435753 2 1.013933 27.590515 3 1.055459 28.720500 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.055459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457003 12.435675 2 1.013963 27.591330 3 1.055489 28.721304 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -195.932116230195959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7700 % Double Excitation Contribution (+/-): 0.3325 % / 0.8975 % ||T1||/||T2|| : 8.9611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988950 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.043246 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.048858 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.035789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0490 % Double Excitation Contribution (+/-): 69.7892 % / 30.1618 % ||T1||/||T2|| : 0.0222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.014893 | | 3 1 | 1 3 | 15 | | 0.011821 | | 5 7 | 2 1 | 56 | | -0.009283 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.207729 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.390481 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.816034 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.283393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.004429 Printed all double excitations greater than 0.199951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3751 % Double Excitation Contribution (+/-): 29.4654 % / 69.1595 % ||T1||/||T2|| : 0.1181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | -0.101837 | | 5 7 | 2 1 | 56 | | -0.051742 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.272017 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.594549 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.529070 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.462102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.023453 Printed all double excitations greater than 0.198620 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= 1.013963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456890 12.432603 2 1.016129 27.650267 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= 1.016129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456900 12.432891 2 1.016017 27.647231 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= 1.016017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456900 12.432876 2 1.016023 27.647387 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -195.971581940354127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7749 % Double Excitation Contribution (+/-): 0.3311 % / 0.8940 % ||T1||/||T2|| : 8.9791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.988977 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.043116 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.048727 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.035660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0501 % Double Excitation Contribution (+/-): 69.4572 % / 30.4927 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 25 | | 0.015267 | | 3 1 | 1 3 | 15 | | 0.011913 | | 5 7 | 2 1 | 56 | | -0.009154 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.208642 | | 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.392835 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.814033 | | 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | -0.284950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.004478 Printed all double excitations greater than 0.199950 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455675 12.399544 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455671 12.399431 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.531934050677791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8280 % Double Excitation Contribution (+/-): 0.3159 % / 0.8561 % ||T1||/||T2|| : 9.1828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 55 | | 0.989263 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.041642 | | 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.047239 | | 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.034216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021652 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.239453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8448077878 22.9883892973 2 0.8495695421 23.1179632221 3 1.0284742350 27.9862075598 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.142796970971460 @@ 4 2 -196.138035216708431 @@ 4 3 -195.959130523726031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0645 % Double Excitation Contribution : 2.9355 % ||T1||/||T2|| : 5.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.695006 | | 7 6 | 1 1 | 30 | | 0.695006 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049728 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049728 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049728 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5974 % Double Excitation Contribution : 3.4026 % ||T1||/||T2|| : 5.3281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693748 | | 7 6 | 1 1 | 30 | | 0.693748 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049991 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059702 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049991 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059702 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.040564 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.040564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1923 % Double Excitation Contribution : 99.8077 % ||T1||/||T2|| : 0.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.016450 | | 3 2 | 1 1 | 10 | | 0.016450 | | 6 7 | 1 1 | 37 | | 0.026163 | | 7 6 | 1 1 | 30 | | 0.026163 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.760312 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.425280 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.425280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.008770 Printed all double excitations greater than 0.199808 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.028474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844647 22.984017 2 0.849467 23.115160 3 1.039641 28.290065 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844657 22.984290 2 0.849474 23.115357 3 1.039087 28.274987 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.039087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844657 22.984276 2 0.849473 23.115347 3 1.039114 28.275738 Converged root to diff. -0.000028 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.948490459884482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1051 % Double Excitation Contribution : 2.8949 % ||T1||/||T2|| : 5.7917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.695152 | | 7 6 | 1 1 | 30 | | 0.695152 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049389 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049389 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049389 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197084 Printed all double excitations greater than 0.034029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6528 % Double Excitation Contribution : 3.3472 % ||T1||/||T2|| : 5.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.693949 | | 7 6 | 1 1 | 30 | | 0.693949 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049728 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059350 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049728 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059350 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.039183 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.039183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196624 Printed all double excitations greater than 0.036591 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1775 % Double Excitation Contribution : 99.8225 % ||T1||/||T2|| : 0.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 17 | | 0.016925 | | 3 2 | 1 1 | 10 | | 0.016925 | | 6 7 | 1 1 | 37 | | 0.024395 | | 7 6 | 1 1 | 30 | | 0.024395 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.759317 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.425719 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.425719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.008427 Printed all double excitations greater than 0.199822 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= 0.849473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844528 22.980788 2 0.849390 23.113076 Converged root to diff. 0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.138214814423094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1348 % Double Excitation Contribution : 2.8652 % ||T1||/||T2|| : 5.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.695258 | | 7 6 | 1 1 | 30 | | 0.695258 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049123 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049123 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049123 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6933 % Double Excitation Contribution : 3.3067 % ||T1||/||T2|| : 5.4076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.694095 | | 7 6 | 1 1 | 30 | | 0.694095 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049519 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.059086 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.049519 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.059086 | | 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.038173 | | 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.038173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036368 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844524 22.980680 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.143080279350386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1348 % Double Excitation Contribution : 2.8652 % ||T1||/||T2|| : 5.8225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | -0.695258 | | 7 6 | 1 1 | 30 | | 0.695258 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.049123 | | 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.049123 | | 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.049123 | | 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.049123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197114 Printed all double excitations greater than 0.033854 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.199552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8213902454 22.3511655539 2 0.8446564470 22.9842711042 3 0.9826941411 26.7404678347 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.166214513369539 @@ 4 2 -196.142948311788643 @@ 4 3 -196.004910617657458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1948 % Double Excitation Contribution (+/-): 0.1744 % / 0.6308 % ||T1||/||T2|| : 11.0992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701736 | | 7 6 | 1 1 | 30 | | 0.701736 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018469 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024304 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018469 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199193 Printed all double excitations greater than 0.017947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0302 % Double Excitation Contribution (+/-): 0.1804 % / 0.7894 % ||T1||/||T2|| : 10.1051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702092 | | 7 6 | 1 1 | 30 | | -0.702092 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029472 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029472 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.022960 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.022960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.019696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5294 % Double Excitation Contribution (+/-): 0.2042 % / 99.2665 % ||T1||/||T2|| : 0.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.050892 | | 7 6 | 1 1 | 30 | | -0.050892 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.772210 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.420411 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.420411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.014551 Printed all double excitations greater than 0.199470 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= 0.982694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821206 22.346160 2 0.844542 22.981158 3 0.994577 27.063818 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= 0.994577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821225 22.346659 2 0.844559 22.981610 3 0.993968 27.047244 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= 0.993968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821224 22.346633 2 0.844558 22.981587 3 0.993999 27.048096 Converged root to diff. -0.000031 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -195.993605476014380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2057 % Double Excitation Contribution (+/-): 0.1731 % / 0.6211 % ||T1||/||T2|| : 11.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701774 | | 7 6 | 1 1 | 30 | | 0.701774 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018321 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024111 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018321 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199204 Printed all double excitations greater than 0.017824 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0481 % Double Excitation Contribution (+/-): 0.1789 % / 0.7730 % ||T1||/||T2|| : 10.2005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702154 | | 7 6 | 1 1 | 30 | | -0.702154 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029259 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029259 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.021954 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.021954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019513 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4392 % Double Excitation Contribution (+/-): 0.2105 % / 99.3503 % ||T1||/||T2|| : 0.0664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.046216 | | 7 6 | 1 1 | 30 | | -0.046216 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.771789 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.420950 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.420950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.013255 Printed all double excitations greater than 0.199560 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= 0.844558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821102 22.343327 2 0.844471 22.979238 Converged root to diff. 0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.143133259778040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2118 % Double Excitation Contribution (+/-): 0.1724 % / 0.6158 % ||T1||/||T2|| : 11.2193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701796 | | 7 6 | 1 1 | 30 | | 0.701796 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018240 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024000 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018240 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0577 % Double Excitation Contribution (+/-): 0.1781 % / 0.7642 % ||T1||/||T2|| : 10.2531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.702189 | | 7 6 | 1 1 | 30 | | -0.702189 | +-----------------------------------------------------------------------------+ | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029148 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029148 | | 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.021401 | | 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.021401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199056 Printed all double excitations greater than 0.019414 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.821102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821069 22.342426 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.166535700934844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2118 % Double Excitation Contribution (+/-): 0.1724 % / 0.6158 % ||T1||/||T2|| : 11.2193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 37 | | 0.701796 | | 7 6 | 1 1 | 30 | | 0.701796 | +-----------------------------------------------------------------------------+ | 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | -0.018240 | | 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.024000 | | 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.018240 | | 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.017756 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20313 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.265205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5040965236 13.7171641829 2 0.5379256092 14.6377004284 3 1.0922287300 29.7210556183 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.483508235159917 @@ 5 2 -196.449679149567260 @@ 5 3 -195.895376028727867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7833 % Double Excitation Contribution : 3.2167 % ||T1||/||T2|| : 5.4852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.694956 | | 3 7 | 1 1 | 90 | | -0.694956 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.041364 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.073371 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.041364 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.073371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.196757 Printed all double excitations greater than 0.035870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4795 % Double Excitation Contribution : 3.5205 % ||T1||/||T2|| : 5.2350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693555 | | 3 7 | 1 1 | 90 | | 0.693555 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.052105 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.073065 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.052105 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.073065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9088 % Double Excitation Contribution : 99.0912 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.072624 | | 5 1 | 1 3 | 29 | | -0.059630 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.649851 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.225274 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.649851 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.225274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.019066 Printed all double excitations greater than 0.199089 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.092229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503749 13.707703 2 0.537507 14.626320 3 1.103619 30.031002 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503769 13.708251 2 0.537532 14.626984 3 1.102912 30.011753 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.102912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503767 13.708210 2 0.537530 14.626934 3 1.102956 30.012954 Converged root to diff. -0.000044 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.884648976041433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8168 % Double Excitation Contribution : 3.1832 % ||T1||/||T2|| : 5.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695076 | | 3 7 | 1 1 | 90 | | -0.695076 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040880 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.072809 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040880 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.072809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5207 % Double Excitation Contribution : 3.4793 % ||T1||/||T2|| : 5.2670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.693703 | | 3 7 | 1 1 | 90 | | 0.693703 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.051496 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.072451 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.051496 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.072451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9917 % Double Excitation Contribution : 99.0083 % ||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 | | +=============================================================================+ | 1 5 | 1 2 | 70 | | 0.075186 | | 5 1 | 1 3 | 29 | | -0.063225 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | -0.649211 | | 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.225076 | | 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.649211 | | 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.225076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.019917 Printed all double excitations greater than 0.199006 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= 0.537530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502923 13.685236 2 0.536534 14.599844 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= 0.536534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502922 13.685197 2 0.536533 14.599798 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.451072022986011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9086 % Double Excitation Contribution : 3.0914 % ||T1||/||T2|| : 5.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695406 | | 3 7 | 1 1 | 90 | | -0.695406 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039594 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.071282 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039594 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.071282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6329 % Double Excitation Contribution : 3.3671 % ||T1||/||T2|| : 5.3572 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.694105 | | 3 7 | 1 1 | 90 | | 0.694105 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.049895 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.070778 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.049895 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.070778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036699 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502885 13.684205 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.484719445010853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9130 % Double Excitation Contribution : 3.0870 % ||T1||/||T2|| : 5.6030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.695422 | | 3 7 | 1 1 | 90 | | -0.695422 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039538 | | 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.071214 | | 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039538 | | 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.071214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035140 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 40530 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.218275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4624946396 12.5851193337 2 0.4897065552 13.3255932234 3 1.0821577866 29.4470113065 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.525110119150440 @@ 5 2 -196.497898203580178 @@ 5 3 -195.905446972188571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1847 % Double Excitation Contribution (+/-): 0.2432 % / 0.5721 % ||T1||/||T2|| : 11.0299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700735 | | 3 7 | 1 1 | 90 | | 0.700735 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.021267 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020656 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026718 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020656 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026718 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.021267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199183 Printed all double excitations greater than 0.018058 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0948 % Double Excitation Contribution (+/-): 0.2074 % / 0.6978 % ||T1||/||T2|| : 10.4627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702775 | | 3 7 | 1 1 | 90 | | -0.702775 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.027192 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.027025 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.027192 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199093 Printed all double excitations greater than 0.019029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0261 % Double Excitation Contribution (+/-): 0.0791 % / 96.8948 % ||T1||/||T2|| : 0.1767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.128532 | | 1 5 | 2 2 | 71 | | -0.039904 | | 5 1 | 1 3 | 29 | | -0.109062 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.680976 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.680976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.034791 Printed all double excitations greater than 0.196951 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= 1.082158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462170 12.576281 2 0.489406 13.317402 3 1.090723 29.680074 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= 1.090723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462198 12.577041 2 0.489433 13.318151 3 1.090208 29.666080 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= 1.090208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462196 12.576996 2 0.489431 13.318106 3 1.090239 29.666905 Converged root to diff. -0.000030 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -195.897366036823371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1921 % Double Excitation Contribution (+/-): 0.2407 % / 0.5672 % ||T1||/||T2|| : 11.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700760 | | 3 7 | 1 1 | 90 | | 0.700760 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.021069 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.020478 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026532 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.020478 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.026532 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.021069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199190 Printed all double excitations greater than 0.017977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1029 % Double Excitation Contribution (+/-): 0.2056 % / 0.6916 % ||T1||/||T2|| : 10.5102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702803 | | 3 7 | 1 1 | 90 | | -0.702803 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.026975 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026834 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.026975 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2036 % Double Excitation Contribution (+/-): 0.0806 % / 96.7158 % ||T1||/||T2|| : 0.1819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 70 | | -0.131235 | | 1 5 | 2 2 | 71 | | -0.041635 | | 5 1 | 1 3 | 29 | | -0.113222 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.680103 | | 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.680103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.035797 Printed all double excitations greater than 0.196770 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= 0.489431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461115 12.547578 2 0.488433 13.290945 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= 0.488433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461113 12.547518 2 0.488431 13.290886 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.499173684299706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2175 % Double Excitation Contribution (+/-): 0.2325 % / 0.5500 % ||T1||/||T2|| : 11.2606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700848 | | 3 7 | 1 1 | 90 | | 0.700848 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.020379 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019852 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025871 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019852 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025871 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.020379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1309 % Double Excitation Contribution (+/-): 0.1993 % / 0.6698 % ||T1||/||T2|| : 10.6798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.702903 | | 3 7 | 1 1 | 90 | | -0.702903 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.026217 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026144 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.026217 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018645 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461078 12.546569 Converged root to diff. 0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.526526823905840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2185 % Double Excitation Contribution (+/-): 0.2322 % / 0.5493 % ||T1||/||T2|| : 11.2673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 83 | | 0.700851 | | 3 7 | 1 1 | 90 | | 0.700851 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | 0.020358 | | 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.019831 | | 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.025847 | | 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | -0.019831 | | 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | -0.025847 | | 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | -0.020358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017681 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.277377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5094635589 13.8632086431 2 0.6180434934 16.8178189580 3 1.0297597008 28.0211868628 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.478141199836728 @@ 6 2 -196.369561265346931 @@ 6 3 -195.957845057956746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8387 % Double Excitation Contribution : 3.1613 % ||T1||/||T2|| : 5.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.959822 | | 1 6 | 2 1 | 54 | | 0.209099 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037857 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.083961 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.062208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9158 % Double Excitation Contribution : 4.0842 % ||T1||/||T2|| : 4.8461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | -0.206990 | | 1 6 | 2 1 | 54 | | 0.955118 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.042461 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.049411 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.099633 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.076721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0633 % Double Excitation Contribution : 99.9367 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | -0.019141 | | 5 2 | 1 1 | 22 | | -0.013871 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.571217 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.777427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.005034 Printed all double excitations greater than 0.199937 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= 1.029760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508997 13.850510 2 0.617608 16.805958 3 1.048154 28.521714 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= 1.048154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509027 13.851319 2 0.617635 16.806698 3 1.046907 28.487799 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= 1.046907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509024 13.851250 2 0.617632 16.806624 3 1.046988 28.489984 Converged root to diff. -0.000080 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.940617079765559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution : 3.1174 % ||T1||/||T2|| : 5.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.959927 | | 1 6 | 2 1 | 54 | | 0.209660 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037569 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.082960 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.061254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0081 % Double Excitation Contribution : 3.9919 % ||T1||/||T2|| : 4.9041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | -0.207671 | | 1 6 | 2 1 | 54 | | 0.955453 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.040595 | | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.047647 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.098433 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.075534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0810 % Double Excitation Contribution : 99.9190 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 46 | | -0.021072 | | 5 2 | 1 1 | 22 | | -0.016571 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.588312 | | 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | 0.764860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.005693 Printed all double excitations greater than 0.199919 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= 0.617632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508412 13.834585 2 0.617045 16.790636 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= 0.617045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508411 13.834561 2 0.617044 16.790610 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.370561183298463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9486 % Double Excitation Contribution : 3.0514 % ||T1||/||T2|| : 5.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.960089 | | 1 6 | 2 1 | 54 | | 0.210489 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037114 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.081473 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.059862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1391 % Double Excitation Contribution : 3.8609 % ||T1||/||T2|| : 4.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | -0.208661 | | 1 6 | 2 1 | 54 | | 0.955925 | +-----------------------------------------------------------------------------+ | 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.045246 | | 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | 0.096654 | | 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | 0.073795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039298 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508286 13.831152 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508285 13.831148 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.479319422731493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9627 % Double Excitation Contribution : 3.0373 % ||T1||/||T2|| : 5.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.960151 | | 1 6 | 2 1 | 54 | | 0.210542 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.037014 | | 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | 0.081155 | | 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | 0.059568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034855 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.256344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4876578378 13.2698447881 2 0.6095526528 16.5867714321 3 1.0120439229 27.5391160243 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.499946920943785 @@ 6 2 -196.378052105948058 @@ 6 3 -195.975560835836433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0655 % Double Excitation Contribution (+/-): 0.2450 % / 0.6895 % ||T1||/||T2|| : 10.2962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.983471 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.038415 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024773 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.032288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8101 % Double Excitation Contribution (+/-): 0.2981 % / 0.8918 % ||T1||/||T2|| : 9.1126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.983074 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.022383 | | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044724 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030976 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2710 % Double Excitation Contribution (+/-): 5.1861 % / 94.5429 % ||T1||/||T2|| : 0.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | -0.018116 | | 1 6 | 2 1 | 54 | | 0.041987 | | 2 5 | 1 2 | 46 | | -0.017905 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.411425 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.305232 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.222583 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.795469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.010411 Printed all double excitations greater than 0.199729 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= 1.012044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487182 13.256899 2 0.609058 16.573300 3 1.029277 28.008065 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= 1.029277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487211 13.257698 2 0.609087 16.574107 3 1.028161 27.977685 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= 1.028161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487208 13.257610 2 0.609083 16.573996 3 1.028234 27.979663 Converged root to diff. -0.000073 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -195.959371014185166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0788 % Double Excitation Contribution (+/-): 0.2415 % / 0.6797 % ||T1||/||T2|| : 10.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.983497 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037944 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.024338 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8385 % Double Excitation Contribution (+/-): 0.2901 % / 0.8714 % ||T1||/||T2|| : 9.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.983160 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.044133 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.030427 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.039151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2472 % Double Excitation Contribution (+/-): 6.2912 % / 93.4617 % ||T1||/||T2|| : 0.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | -0.016388 | | 1 6 | 2 1 | 54 | | 0.038204 | | 2 5 | 1 2 | 46 | | -0.020369 | | 5 2 | 1 1 | 22 | | 0.012022 | +-----------------------------------------------------------------------------+ | 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.388344 | | 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.323244 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.245283 | | 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | -0.792302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.009943 Printed all double excitations greater than 0.199753 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= 0.609083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486582 13.240582 2 0.608419 16.555922 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= 0.608419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486581 13.240542 2 0.608417 16.555871 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.379187672868113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0986 % Double Excitation Contribution (+/-): 0.2363 % / 0.6651 % ||T1||/||T2|| : 10.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.983538 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037256 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023722 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8782 % Double Excitation Contribution (+/-): 0.2791 % / 0.8426 % ||T1||/||T2|| : 9.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 54 | | 0.983279 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | -0.043270 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | 0.029624 | | 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | -0.038312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021183 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486434 13.236536 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486433 13.236528 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.501171303816136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.2351 % / 0.6615 % ||T1||/||T2|| : 10.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 53 | | 0.983559 | +-----------------------------------------------------------------------------+ | 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | -0.037086 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | 0.023573 | | 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | -0.031011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18904 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.277377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5094635589 13.8632086431 2 0.6180434934 16.8178189580 3 1.0297597008 28.0211868627 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.478141199836813 @@ 7 2 -196.369561265346817 @@ 7 3 -195.957845057959247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8387 % Double Excitation Contribution : 3.1613 % ||T1||/||T2|| : 5.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.959822 | | 1 7 | 2 1 | 57 | | 0.209099 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037857 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.062208 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.083961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196813 Printed all double excitations greater than 0.035560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9158 % Double Excitation Contribution : 4.0842 % ||T1||/||T2|| : 4.8461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | -0.206990 | | 1 7 | 2 1 | 57 | | 0.955118 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.042461 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.049411 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.076721 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.099633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040419 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0633 % Double Excitation Contribution : 99.9367 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | -0.019141 | | 5 3 | 1 1 | 25 | | -0.013871 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.571213 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.777431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.005034 Printed all double excitations greater than 0.199937 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= 1.029760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508997 13.850510 2 0.617608 16.805958 3 1.048154 28.521714 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= 1.048154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509027 13.851319 2 0.617635 16.806698 3 1.046907 28.487799 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= 1.046907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.509024 13.851250 2 0.617632 16.806624 3 1.046988 28.489984 Converged root to diff. -0.000080 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.940617079761182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8826 % Double Excitation Contribution : 3.1174 % ||T1||/||T2|| : 5.5747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.959927 | | 1 7 | 2 1 | 57 | | 0.209660 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037569 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.061254 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.082960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.196858 Printed all double excitations greater than 0.035312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0081 % Double Excitation Contribution : 3.9919 % ||T1||/||T2|| : 4.9041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | -0.207671 | | 1 7 | 2 1 | 57 | | 0.955453 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.040595 | | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.047647 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.075534 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.098433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195967 Printed all double excitations greater than 0.039960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0810 % Double Excitation Contribution : 99.9190 % ||T1||/||T2|| : 0.0285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 46 | | -0.021072 | | 5 3 | 1 1 | 25 | | -0.016571 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.588312 | | 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | 0.764860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.005693 Printed all double excitations greater than 0.199919 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= 0.617632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508412 13.834585 2 0.617045 16.790636 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= 0.617045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508411 13.834561 2 0.617044 16.790610 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.370561183298463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9486 % Double Excitation Contribution : 3.0514 % ||T1||/||T2|| : 5.6366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.960089 | | 1 7 | 2 1 | 57 | | 0.210489 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037114 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.059862 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.081473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196925 Printed all double excitations greater than 0.034937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1391 % Double Excitation Contribution : 3.8609 % ||T1||/||T2|| : 4.9901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | -0.208661 | | 1 7 | 2 1 | 57 | | 0.955925 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.045246 | | 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | 0.073795 | | 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | 0.096654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196101 Printed all double excitations greater than 0.039298 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508286 13.831152 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.508286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.508285 13.831148 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.479319422731493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9627 % Double Excitation Contribution : 3.0373 % ||T1||/||T2|| : 5.6502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.960151 | | 1 7 | 2 1 | 57 | | 0.210542 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.037014 | | 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | 0.059568 | | 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | 0.081155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034855 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37740 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.256344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4876578378 13.2698447880 2 0.6095526528 16.5867714320 3 1.0120439230 27.5391160264 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.499946920946428 @@ 7 2 -196.378052105952861 @@ 7 3 -195.975560835760433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0655 % Double Excitation Contribution (+/-): 0.2450 % / 0.6895 % ||T1||/||T2|| : 10.2962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.983471 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024773 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.032288 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.038415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199063 Printed all double excitations greater than 0.019334 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8101 % Double Excitation Contribution (+/-): 0.2981 % / 0.8918 % ||T1||/||T2|| : 9.1126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.983074 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.022383 | | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030976 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039722 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021817 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2710 % Double Excitation Contribution (+/-): 5.1861 % / 94.5429 % ||T1||/||T2|| : 0.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.018116 | | 1 7 | 2 1 | 57 | | -0.041987 | | 3 5 | 1 2 | 46 | | 0.017905 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.222583 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.411434 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.305240 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.795461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.010411 Printed all double excitations greater than 0.199729 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= 1.012044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487182 13.256899 2 0.609058 16.573300 3 1.029277 28.008065 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= 1.029277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487211 13.257698 2 0.609087 16.574107 3 1.028161 27.977685 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= 1.028161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.487208 13.257610 2 0.609083 16.573996 3 1.028234 27.979663 Converged root to diff. -0.000073 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -195.959371014205772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0788 % Double Excitation Contribution (+/-): 0.2415 % / 0.6797 % ||T1||/||T2|| : 10.3711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.983497 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.024338 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031834 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199077 Printed all double excitations greater than 0.019195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8385 % Double Excitation Contribution (+/-): 0.2901 % / 0.8714 % ||T1||/||T2|| : 9.2248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.983160 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.030427 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.039151 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.044133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2472 % Double Excitation Contribution (+/-): 6.2912 % / 93.4617 % ||T1||/||T2|| : 0.0498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.016388 | | 1 7 | 2 1 | 57 | | -0.038204 | | 3 5 | 1 2 | 46 | | 0.020369 | | 5 3 | 1 1 | 25 | | -0.012022 | +-----------------------------------------------------------------------------+ | 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.245283 | | 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.388343 | | 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.323243 | | 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.792304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.009943 Printed all double excitations greater than 0.199753 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= 0.609083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486582 13.240582 2 0.608419 16.555922 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= 0.608419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486581 13.240542 2 0.608417 16.555871 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.379187672867943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0986 % Double Excitation Contribution (+/-): 0.2363 % / 0.6651 % ||T1||/||T2|| : 10.4850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.983538 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023722 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031172 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8782 % Double Excitation Contribution (+/-): 0.2791 % / 0.8426 % ||T1||/||T2|| : 9.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 57 | | 0.983279 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | -0.029624 | | 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | -0.038312 | | 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | -0.043270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021183 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486434 13.236536 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.486434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.486433 13.236528 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.501171303816221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1034 % Double Excitation Contribution (+/-): 0.2351 % / 0.6615 % ||T1||/||T2|| : 10.5137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 56 | | 0.983559 | +-----------------------------------------------------------------------------+ | 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | -0.023573 | | 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | -0.031011 | | 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | -0.037086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 17504 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.303173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5041805709 13.7194512269 2 0.5092254322 13.8567288847 3 1.0485148481 28.5315403803 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.483424187836533 @@ 8 2 -196.478379326584559 @@ 8 3 -195.939089910714017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7749 % Double Excitation Contribution : 3.2251 % ||T1||/||T2|| : 5.4778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.694925 | | 3 6 | 1 1 | 30 | | 0.694925 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.053027 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.061970 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.053027 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.061970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.196748 Printed all double excitations greater than 0.035917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9199 % Double Excitation Contribution : 3.0801 % ||T1||/||T2|| : 5.6095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.695362 | | 3 6 | 1 1 | 30 | | 0.695362 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049903 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.062115 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.049903 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.062115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0055 % Double Excitation Contribution : 99.9945 % ||T1||/||T2|| : 0.0074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.004050 | | 2 7 | 3 1 | 39 | | -0.002811 | | 3 6 | 2 1 | 31 | | 0.004050 | | 3 6 | 3 1 | 32 | | -0.002811 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.655152 | | 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | 0.228555 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.655194 | | 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | 0.228555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 1.048515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503669 13.705531 2 0.508698 13.842382 3 1.066770 29.028277 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= 1.066770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503700 13.706381 2 0.508730 13.843254 3 1.065569 28.995597 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= 1.065569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503698 13.706313 2 0.508728 13.843184 3 1.065648 28.997761 Converged root to diff. -0.000080 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.921956616877537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8239 % Double Excitation Contribution : 3.1761 % ||T1||/||T2|| : 5.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695101 | | 3 6 | 1 1 | 30 | | 0.695101 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052266 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.061200 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.052266 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.061200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9670 % Double Excitation Contribution : 3.0330 % ||T1||/||T2|| : 5.6542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.695531 | | 3 6 | 1 1 | 30 | | 0.695531 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.049153 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.061335 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.049153 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.061335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196944 Printed all double excitations greater than 0.034831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0055 % Double Excitation Contribution : 99.9945 % ||T1||/||T2|| : 0.0074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 38 | | 0.004117 | | 2 7 | 3 1 | 39 | | -0.002811 | | 3 6 | 2 1 | 31 | | 0.004116 | | 3 6 | 3 1 | 32 | | -0.002811 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.654519 | | 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | 0.228584 | | 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.654571 | | 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | 0.228588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199994 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= 0.508728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502889 13.684319 2 0.507892 13.820452 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= 0.507892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502888 13.684286 2 0.507891 13.820419 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.479713697882033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9125 % Double Excitation Contribution : 3.0875 % ||T1||/||T2|| : 5.6025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695420 | | 3 6 | 1 1 | 30 | | 0.695420 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.050922 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059835 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.050922 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.059835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0519 % Double Excitation Contribution : 2.9481 % ||T1||/||T2|| : 5.7376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.695836 | | 3 6 | 1 1 | 30 | | 0.695836 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.047835 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059944 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.047835 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.059944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197030 Printed all double excitations greater than 0.034340 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502883 13.684147 Converged root to diff. 0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.484721589135518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9132 % Double Excitation Contribution : 3.0868 % ||T1||/||T2|| : 5.6032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.695422 | | 3 6 | 1 1 | 30 | | 0.695422 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.050911 | | 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.059822 | | 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.050911 | | 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.059822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035139 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 34965 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.258237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4898013610 13.3281730207 2 0.5117529511 13.9255061727 3 0.9993765000 27.1944179122 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.497803397772259 @@ 8 2 -196.475851807680527 @@ 8 3 -195.988228258757431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0922 % Double Excitation Contribution (+/-): 0.2080 % / 0.6998 % ||T1||/||T2|| : 10.4478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702766 | | 3 6 | 1 1 | 30 | | 0.702766 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.025588 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.028761 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025588 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0205 % Double Excitation Contribution (+/-): 0.2240 % / 0.7554 % ||T1||/||T2|| : 10.0547 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702879 | | 3 6 | 1 1 | 30 | | -0.702879 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027077 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028806 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027077 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019794 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution (+/-): 6.3383 % / 93.6369 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.004907 | | 2 7 | 2 1 | 38 | | 0.007713 | | 2 7 | 3 1 | 39 | | -0.005806 | | 3 6 | 1 1 | 30 | | 0.004907 | | 3 6 | 2 1 | 31 | | -0.007713 | | 3 6 | 3 1 | 32 | | 0.005806 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.244426 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.635363 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.218907 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.635363 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.218907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.003150 Printed all double excitations greater than 0.199975 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= 0.999377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489242 13.312953 2 0.511224 13.911100 3 1.018367 27.711185 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= 1.018367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489278 13.313922 2 0.511257 13.912017 3 1.017091 27.676441 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= 1.017091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489274 13.313816 2 0.511253 13.911910 3 1.017177 27.678790 Converged root to diff. -0.000086 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -195.970427906314285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1065 % Double Excitation Contribution (+/-): 0.2048 % / 0.6887 % ||T1||/||T2|| : 10.5321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702816 | | 3 6 | 1 1 | 30 | | 0.702816 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.025216 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.028390 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.025216 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0363 % Double Excitation Contribution (+/-): 0.2205 % / 0.7433 % ||T1||/||T2|| : 10.1374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702934 | | 3 6 | 1 1 | 30 | | -0.702934 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026689 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028424 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026689 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.199034 Printed all double excitations greater than 0.019634 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0237 % Double Excitation Contribution (+/-): 5.3635 % / 94.6128 % ||T1||/||T2|| : 0.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | -0.003990 | | 2 7 | 2 1 | 38 | | 0.007877 | | 2 7 | 3 1 | 39 | | -0.005788 | | 3 6 | 1 1 | 30 | | 0.003990 | | 3 6 | 2 1 | 31 | | -0.007877 | | 3 6 | 3 1 | 32 | | 0.005788 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.223362 | | 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.637989 | | 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | 0.220194 | | 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.637989 | | 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | -0.220194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.003079 Printed all double excitations greater than 0.199976 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= 0.511253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488462 13.291726 2 0.510487 13.891054 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= 0.510487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488460 13.291679 2 0.510485 13.891008 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.477119602748786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1300 % Double Excitation Contribution (+/-): 0.1995 % / 0.6705 % ||T1||/||T2|| : 10.6745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702900 | | 3 6 | 1 1 | 30 | | 0.702900 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024616 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027789 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024616 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018655 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0621 % Double Excitation Contribution (+/-): 0.2147 % / 0.7233 % ||T1||/||T2|| : 10.2770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.703026 | | 3 6 | 1 1 | 30 | | -0.703026 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026059 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.027809 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.026059 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019370 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.488460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488434 13.290966 Converged root to diff. 0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.499170729927556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1309 % Double Excitation Contribution (+/-): 0.1993 % / 0.6698 % ||T1||/||T2|| : 10.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 37 | | 0.702903 | | 3 6 | 1 1 | 30 | | 0.702903 | +-----------------------------------------------------------------------------+ | 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.024596 | | 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.027769 | | 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.024596 | | 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.027769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199129 Printed all double excitations greater than 0.018646 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -196.4599159807 Total MP2 energy: -196.9745923887 Total CC2 energy: -196.9762847723 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8511047 | 23.15974 | 186795.888 | 98.32 | | ^1Ag | 2 | 0.9828175 | 26.74382 | 215703.496 | 97.55 | | ^1Ag | 3 | 1.3435274 | 36.55924 | 294870.172 | 95.84 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7867805 | 21.40939 | 172678.356 | 99.49 | | ^3Ag | 2 | 0.8209949 | 22.34041 | 180187.554 | 99.39 | | ^3Ag | 3 | 1.2498632 | 34.01051 | 274313.270 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4649467 | 12.65184 | 102044.008 | 96.92 | | ^1B3u | 2 | 1.2838871 | 34.93635 | 281780.650 | 97.16 | | ^1B3u | 3 | 1.3172316 | 35.84369 | 289098.912 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4467858 | 12.15766 | 98058.152 | 98.98 | | ^3B3u | 2 | 1.2381271 | 33.69115 | 271737.484 | 99.17 | | ^3B3u | 3 | 1.3076974 | 35.58426 | 287006.405 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4649467 | 12.65184 | 102044.008 | 96.92 | | ^1B2u | 2 | 1.2838871 | 34.93635 | 281780.650 | 97.16 | | ^1B2u | 3 | 1.3172316 | 35.84369 | 289098.912 | 96.73 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4467858 | 12.15766 | 98058.152 | 98.98 | | ^3B2u | 2 | 1.2381271 | 33.69115 | 271737.484 | 99.17 | | ^3B2u | 3 | 1.3076974 | 35.58426 | 287006.405 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8450923 | 22.99613 | 185476.320 | 98.04 | | ^1B1g | 2 | 0.8511041 | 23.15972 | 186795.761 | 97.85 | | ^1B1g | 3 | 1.5488024 | 42.14506 | 339922.825 | 94.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8209945 | 22.34040 | 180187.470 | 99.39 | | ^3B1g | 2 | 0.8456007 | 23.00997 | 185587.903 | 99.31 | | ^3B1g | 3 | 1.5363307 | 41.80569 | 337185.615 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5005904 | 13.62176 | 109866.882 | 97.71 | | ^1B1u | 2 | 0.5338158 | 14.52587 | 117159.030 | 97.46 | | ^1B1u | 3 | 1.2589673 | 34.25824 | 276311.380 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4580632 | 12.46453 | 100533.256 | 99.34 | | ^3B1u | 2 | 0.4851283 | 13.20101 | 106473.343 | 99.27 | | ^3B1u | 3 | 1.2144370 | 33.04651 | 266538.106 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5057021 | 13.76086 | 110988.791 | 97.70 | | ^1B2g | 2 | 0.6134262 | 16.69218 | 134631.491 | 97.19 | | ^1B2g | 3 | 1.3848276 | 37.68307 | 303934.517 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4833727 | 13.15324 | 106088.049 | 99.25 | | ^3B2g | 2 | 0.6039973 | 16.43560 | 132562.087 | 99.10 | | ^3B2g | 3 | 1.3717265 | 37.32658 | 301059.170 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5057022 | 13.76086 | 110988.798 | 97.70 | | ^1B3g | 2 | 0.6134264 | 16.69218 | 134631.521 | 97.19 | | ^1B3g | 3 | 1.3848275 | 37.68307 | 303934.498 | 96.13 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4833727 | 13.15324 | 106088.040 | 99.25 | | ^3B3g | 2 | 0.6039975 | 16.43561 | 132562.120 | 99.10 | | ^3B3g | 3 | 1.3717258 | 37.32656 | 301059.014 | 98.91 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5005906 | 13.62176 | 109866.931 | 97.71 | | ^1Au | 2 | 0.5053220 | 13.75051 | 110905.351 | 97.77 | | ^1Au | 3 | 1.8129336 | 49.33243 | 397892.922 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4851283 | 13.20101 | 106473.343 | 99.27 | | ^3Au | 2 | 0.5074106 | 13.80734 | 111363.751 | 99.22 | | ^3Au | 3 | 1.8129231 | 49.33215 | 397890.626 | 0.28 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.1251800739 2 ^1Ag -195.9934673181 3 ^1Ag -195.6327574014 1 ^3Ag -196.1895042821 2 ^3Ag -196.1552898583 3 ^3Ag -195.7264215368 1 ^1B3u -196.5113380564 2 ^1B3u -195.6923976527 3 ^1B3u -195.6590531980 1 ^3B3u -196.5294989541 2 ^3B3u -195.7381576833 3 ^3B3u -195.6685873611 1 ^1B2u -196.5113380564 2 ^1B2u -195.6923976527 3 ^1B2u -195.6590531980 1 ^3B2u -196.5294989541 2 ^3B2u -195.7381576833 3 ^3B2u -195.6685873611 1 ^1B1g -196.1311924674 2 ^1B1g -196.1251806549 3 ^1B1g -195.4274824050 1 ^3B1g -196.1552902441 2 ^3B1g -196.1306840608 3 ^3B1g -195.4399540525 1 ^1B1u -196.4756944217 2 ^1B1u -196.4424689480 3 ^1B1u -195.7173174809 1 ^3B1u -196.5182215501 2 ^3B1u -196.4911565214 3 ^3B1u -195.7618477932 1 ^1B2g -196.4705826252 2 ^1B2g -196.3628585601 3 ^1B2g -195.5914572067 1 ^3B2g -196.4929120507 2 ^3B2g -196.3722874581 3 ^3B2g -195.6045582504 1 ^1B3g -196.4705825945 2 ^1B3g -196.3628584203 3 ^1B3g -195.5914572939 1 ^3B3g -196.4929120924 2 ^3B3g -196.3722873052 3 ^3B3g -195.6045589629 1 ^1Au -196.4756941967 2 ^1Au -196.4709628090 3 ^1Au -195.1633512094 1 ^3Au -196.4911565214 2 ^3Au -196.4688741810 3 ^3Au -195.1633616714 Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9762847723 Total CCSD energy: -196.9782394545 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8488050 | 23.09716 | 186291.167 | 97.98 | | ^1Ag | 2 | 0.9897006 | 26.93112 | 217214.164 | 97.49 | | ^1Ag | 3 | 1.2394521 | 33.72721 | 272028.286 | 0.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7849076 | 21.35842 | 172267.304 | 99.48 | | ^3Ag | 2 | 0.8195284 | 22.30050 | 179865.687 | 99.35 | | ^3Ag | 3 | 1.2483132 | 33.96833 | 273973.084 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4715727 | 12.83215 | 103498.243 | 96.97 | | ^1B3u | 2 | 1.2682246 | 34.51015 | 278343.132 | 3.42 | | ^1B3u | 3 | 1.2823262 | 34.89387 | 281438.069 | 92.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4528790 | 12.32346 | 99395.455 | 99.09 | | ^3B3u | 2 | 1.2190450 | 33.17190 | 267549.448 | 0.63 | | ^3B3u | 3 | 1.2376430 | 33.67798 | 271631.248 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4715727 | 12.83215 | 103498.243 | 96.97 | | ^1B2u | 2 | 1.2682246 | 34.51015 | 278343.132 | 3.42 | | ^1B2u | 3 | 1.2823262 | 34.89387 | 281438.069 | 92.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4528790 | 12.32346 | 99395.455 | 99.09 | | ^3B2u | 2 | 1.2190450 | 33.17190 | 267549.448 | 0.63 | | ^3B2u | 3 | 1.2376430 | 33.67798 | 271631.248 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8434206 | 22.95064 | 185109.425 | 97.66 | | ^1B1g | 2 | 0.8488051 | 23.09716 | 186291.179 | 97.33 | | ^1B1g | 3 | 1.2394526 | 33.72722 | 272028.395 | 0.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8195290 | 22.30052 | 179865.820 | 99.35 | | ^3B1g | 2 | 0.8434356 | 22.95105 | 185112.722 | 99.24 | | ^3B1g | 3 | 1.1995523 | 32.64148 | 263271.286 | 0.12 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5011497 | 13.63698 | 109989.647 | 97.43 | | ^1B1u | 2 | 0.5351966 | 14.56344 | 117462.081 | 97.23 | | ^1B1u | 3 | 1.2652051 | 34.42798 | 277680.417 | 90.88 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4582314 | 12.46911 | 100570.170 | 99.35 | | ^3B1u | 2 | 0.4860699 | 13.22663 | 106680.006 | 99.28 | | ^3B1u | 3 | 1.2182748 | 33.15094 | 267380.410 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5068997 | 13.79344 | 111251.613 | 97.47 | | ^1B2g | 2 | 0.6157289 | 16.75484 | 135136.874 | 96.97 | | ^1B2g | 3 | 1.2773772 | 34.75920 | 280351.880 | 1.69 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4846041 | 13.18675 | 106358.311 | 99.26 | | ^3B2g | 2 | 0.6062801 | 16.49772 | 133063.109 | 99.13 | | ^3B2g | 3 | 1.2563444 | 34.18687 | 275735.714 | 1.80 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5068997 | 13.79344 | 111251.613 | 97.47 | | ^1B3g | 2 | 0.6157289 | 16.75484 | 135136.874 | 96.97 | | ^1B3g | 3 | 1.2773772 | 34.75920 | 280351.880 | 1.69 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4846041 | 13.18675 | 106358.311 | 99.26 | | ^3B3g | 2 | 0.6062801 | 16.49772 | 133063.109 | 99.13 | | ^3B3g | 3 | 1.2563444 | 34.18687 | 275735.714 | 1.80 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5011496 | 13.63697 | 109989.624 | 97.43 | | ^1Au | 2 | 0.5059851 | 13.76855 | 111050.892 | 97.55 | | ^1Au | 3 | 1.3031729 | 35.46114 | 286013.378 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4860699 | 13.22663 | 106680.006 | 99.28 | | ^3Au | 2 | 0.5083837 | 13.83383 | 111577.333 | 99.23 | | ^3Au | 3 | 1.2582366 | 34.23836 | 276151.021 | 0.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.1294344360 2 ^1Ag -195.9885388923 3 ^1Ag -195.7387873757 1 ^3Ag -196.1933318587 2 ^3Ag -196.1587110775 3 ^3Ag -195.7299262242 1 ^1B3u -196.5066667553 2 ^1B3u -195.7100148171 3 ^1B3u -195.6959132459 1 ^3B3u -196.5253604356 2 ^3B3u -195.7591944600 3 ^3B3u -195.7405964113 1 ^1B2u -196.5066667553 2 ^1B2u -195.7100148171 3 ^1B2u -195.6959132459 1 ^3B2u -196.5253604356 2 ^3B2u -195.7591944600 3 ^3B2u -195.7405964113 1 ^1B1g -196.1348188478 2 ^1B1g -196.1294343803 3 ^1B1g -195.7387868789 1 ^3B1g -196.1587104727 2 ^3B1g -196.1348038237 3 ^3B1g -195.7786872023 1 ^1B1u -196.4770897454 2 ^1B1u -196.4430428280 3 ^1B1u -195.7130343718 1 ^3B1u -196.5200080382 2 ^3B1u -196.4921695778 3 ^3B1u -195.7599646557 1 ^1B2g -196.4713398026 2 ^1B2g -196.3625105449 3 ^1B2g -195.7008622874 1 ^3B2g -196.4936353267 2 ^3B2g -196.3719593152 3 ^3B2g -195.7218950888 1 ^1B3g -196.4713398026 2 ^1B3g -196.3625105450 3 ^1B3g -195.7008622874 1 ^3B3g -196.4936353269 2 ^3B3g -196.3719593154 3 ^3B3g -195.7218950894 1 ^1Au -196.4770898490 2 ^1Au -196.4722543564 3 ^1Au -195.6750666038 1 ^3Au -196.4921695778 2 ^3Au -196.4698557161 3 ^3Au -195.7200028125 Total SCF energy: -196.4599159807 Total RSTAR energy: -196.9782394545 Total CC3 energy: -196.9876047588 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8493890 | 23.11305 | 186419.339 | 97.58 | | ^1Ag | 2 | 0.9879823 | 26.88437 | 216837.053 | 96.54 | | ^1Ag | 3 | 1.0391142 | 28.27574 | 228059.212 | 0.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7874195 | 21.42678 | 172818.607 | 99.39 | | ^3Ag | 2 | 0.8210859 | 22.34288 | 180207.526 | 99.21 | | ^3Ag | 3 | 1.0712744 | 29.15086 | 235117.562 | 0.83 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4737359 | 12.89101 | 103973.009 | 96.15 | | ^1B3u | 2 | 1.0474648 | 28.50297 | 229891.952 | 0.06 | | ^1B3u | 3 | 1.1675877 | 31.77168 | 256255.888 | 3.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4556707 | 12.39943 | 100008.160 | 98.83 | | ^3B3u | 2 | 1.0160228 | 27.64739 | 222991.231 | 0.05 | | ^3B3u | 3 | 1.0554885 | 28.72130 | 231652.954 | 1.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4737359 | 12.89101 | 103973.009 | 96.15 | | ^1B2u | 2 | 1.0474648 | 28.50297 | 229891.952 | 0.06 | | ^1B2u | 3 | 1.1675877 | 31.77168 | 256255.888 | 3.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4556707 | 12.39943 | 100008.160 | 98.83 | | ^3B2u | 2 | 1.0160228 | 27.64739 | 222991.231 | 0.05 | | ^3B2u | 3 | 1.0554885 | 28.72130 | 231652.954 | 1.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8445245 | 22.98068 | 185351.697 | 97.13 | | ^1B1g | 2 | 0.8493899 | 23.11308 | 186419.543 | 96.69 | | ^1B1g | 3 | 1.0391143 | 28.27574 | 228059.226 | 0.18 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8210691 | 22.34243 | 180203.827 | 99.21 | | ^3B1g | 2 | 0.8444715 | 22.97924 | 185340.069 | 99.06 | | ^3B1g | 3 | 0.9939993 | 27.04810 | 218157.624 | 0.44 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5028853 | 13.68421 | 110370.568 | 96.91 | | ^1B1u | 2 | 0.5365327 | 14.59980 | 117755.323 | 96.63 | | ^1B1u | 3 | 1.1029558 | 30.01295 | 242070.812 | 0.99 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4610779 | 12.54657 | 101194.909 | 99.22 | | ^3B1u | 2 | 0.4884311 | 13.29089 | 107198.229 | 99.13 | | ^3B1u | 3 | 1.0902387 | 29.66690 | 239279.739 | 3.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5082853 | 13.83115 | 111555.736 | 96.96 | | ^1B2g | 2 | 0.6170436 | 16.79061 | 135425.410 | 96.14 | | ^1B2g | 3 | 1.0469877 | 28.48998 | 229787.233 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4864335 | 13.23653 | 106759.802 | 99.10 | | ^3B2g | 2 | 0.6084171 | 16.55587 | 133532.114 | 98.88 | | ^3B2g | 3 | 1.0282337 | 27.97966 | 225671.220 | 0.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5082853 | 13.83115 | 111555.736 | 96.96 | | ^1B3g | 2 | 0.6170436 | 16.79061 | 135425.410 | 96.14 | | ^1B3g | 3 | 1.0469877 | 28.48998 | 229787.233 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4864335 | 13.23653 | 106759.802 | 99.10 | | ^3B3g | 2 | 0.6084171 | 16.55587 | 133532.114 | 98.88 | | ^3B3g | 3 | 1.0282337 | 27.97966 | 225671.220 | 0.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5028832 | 13.68415 | 110370.097 | 96.91 | | ^1Au | 2 | 0.5078911 | 13.82042 | 111469.202 | 97.05 | | ^1Au | 3 | 1.0656481 | 28.99776 | 233882.731 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4884340 | 13.29097 | 107198.877 | 99.13 | | ^3Au | 2 | 0.5104852 | 13.89101 | 112038.540 | 99.06 | | ^3Au | 3 | 1.0171769 | 27.67879 | 223244.513 | 0.02 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.1382157427 2 ^1Ag -195.9996224422 3 ^1Ag -195.9484905197 1 ^3Ag -196.2001852381 2 ^3Ag -196.1665188481 3 ^3Ag -195.9163303142 1 ^1B3u -196.5138688694 2 ^1B3u -195.9401399441 3 ^1B3u -195.8200170115 1 ^3B3u -196.5319340507 2 ^3B3u -195.9715819404 3 ^3B3u -195.9321162302 1 ^1B2u -196.5138688694 2 ^1B2u -195.9401399441 3 ^1B2u -195.8200170115 1 ^3B2u -196.5319340507 2 ^3B2u -195.9715819404 3 ^3B2u -195.9321162302 1 ^1B1g -196.1430802794 2 ^1B1g -196.1382148144 3 ^1B1g -195.9484904599 1 ^3B1g -196.1665357009 2 ^3B1g -196.1431332598 3 ^3B1g -195.9936054760 1 ^1B1u -196.4847194450 2 ^1B1u -196.4510720230 3 ^1B1u -195.8846489760 1 ^3B1u -196.5265268239 2 ^3B1u -196.4991736843 3 ^3B1u -195.8973660368 1 ^1B2g -196.4793194227 2 ^1B2g -196.3705611833 3 ^1B2g -195.9406170798 1 ^3B2g -196.5011713038 2 ^3B2g -196.3791876729 3 ^3B2g -195.9593710142 1 ^1B3g -196.4793194227 2 ^1B3g -196.3705611833 3 ^1B3g -195.9406170798 1 ^3B3g -196.5011713038 2 ^3B3g -196.3791876729 3 ^3B3g -195.9593710142 1 ^1Au -196.4847215891 2 ^1Au -196.4797136979 3 ^1Au -195.9219566169 1 ^3Au -196.4991707299 2 ^3Au -196.4771196027 3 ^3Au -195.9704279063 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 30134.044 5934.558 Date and time (Linux) : Wed Oct 9 11:44:52 2019 Host name : nazare073.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 22 minutes 15 seconds Total wall time used in DALTON: 1 hour 38 minutes 55 seconds Date and time (Linux) : Wed Oct 9 11:44:52 2019 Host name : nazare073.cluster