************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 11:53:40 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.30000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.981920 0.000000 1.000000 0.000000 IC 17.981920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28104.84 MHz ( 0.937477 cm-1) @ Nuclear repulsion energy : 31.153846153846 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 0.40 seconds Total CPU time used in HERMIT: 0.42 seconds Total wall time used in HERMIT: 0.12 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.386051 -1.806110 -0.790261 Huckel EHT eigenvalues for symmetry : 2 -0.804982 Huckel EHT eigenvalues for symmetry : 3 -0.804982 Huckel EHT eigenvalues for symmetry : 5 -26.386099 -1.446408 -0.555470 Huckel EHT eigenvalues for symmetry : 6 -0.655018 Huckel EHT eigenvalues for symmetry : 7 -0.655018 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 11:53:40 2019 Host name : nazare086.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.620845115 2.02D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001451 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.749874758 4.39D-01 -1.29D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999566 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.756253545 9.34D-02 -6.38D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001549 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.756873295 3.13D-02 -6.20D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000702 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 5 -198.756921621 6.48D-03 -4.83D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000967 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.756923732 6.27D-04 -2.11D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000917 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.756923758 7.35D-05 -2.56D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000920 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.756923758 5.74D-06 -4.31D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000919 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.756923758 4.27D-07 -2.61D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.756923758207 4.27D-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 -26.42575790 -1.78338030 -0.76379789 0.68361229 0.94251813 2.07615996 2.43540560 3.21597631 3.88106240 6.72623929 7.11472336 8.70305753 8.84023441 9.71920651 13.33471514 21.99533087 2 B3u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411 7.31166506 8.71824964 8.86585281 3 B2u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411 7.31166506 8.71824964 8.86585281 4 B1g 2.07615996 7.11472336 8.70305753 5 B1u -26.42549582 -1.48725499 0.12305630 0.77651489 1.22923046 2.33472380 3.20816566 3.44453548 5.39955526 7.46617557 8.46739715 8.86584829 9.21338400 11.54269173 14.54158054 22.35959564 6 B2g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146 7.85049862 9.02056640 9.48015276 7 B3g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146 7.85049862 9.02056640 9.48015276 8 Au 2.33472380 7.46617557 8.86584829 E(LUMO) : 0.12305630 au (symmetry 5) - E(HOMO) : -0.65751666 au (symmetry 6) ------------------------------------------ gap : 0.78057296 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.166 0.033 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.756923758207 @ Nuclear repulsion: 31.153846153846 @ Electronic energy: -229.910769912053 @ Final gradient norm: 0.000000427397 Date and time (Linux) : Wed Oct 9 11:53:40 2019 Host name : nazare086.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7038 -0.0025 0.0034 0.0369 0.0035 -0.0000 0.0540 2 F :s -0.0117 0.6592 0.1754 -0.2049 0.0345 -0.0000 0.3890 3 F :s 0.0039 0.0022 -0.0074 -0.5173 0.1161 -0.0000 0.0491 4 F :s 0.0012 -0.0405 0.0968 2.0598 -0.1988 0.0000 -0.3193 5 F :pz -0.0019 -0.0927 0.6256 -0.0678 -0.0722 0.0000 -0.2599 6 F :pz 0.0007 -0.0168 0.0342 -0.1199 -1.0538 -0.0000 -0.3091 7 F :pz 0.0006 0.0180 -0.0146 0.1998 1.0080 -0.0000 0.4035 8 F :dxx 0.0009 -0.0003 0.0009 -0.0516 0.0079 0.0053 0.0072 9 F :dyy 0.0009 -0.0003 0.0009 -0.0516 0.0079 -0.0053 0.0072 10 F :dzz 0.0008 0.0021 -0.0047 -0.0538 0.0170 -0.0000 -0.0140 11 F :dxx 0.0016 0.0001 -0.0019 -0.3641 0.0667 -0.3464 0.2065 12 F :dyy 0.0016 0.0001 -0.0019 -0.3641 0.0667 0.3464 0.2065 13 F :dzz 0.0015 0.0108 -0.0255 -0.3786 0.1340 -0.0000 -0.3460 14 F :fxxz 0.0001 0.0015 -0.0029 0.0117 0.0672 0.0069 0.0275 15 F :fyyz 0.0001 0.0015 -0.0029 0.0117 0.0672 -0.0069 0.0275 16 F :fzzz 0.0001 -0.0005 0.0003 0.0081 0.0715 0.0000 0.0192 Orbital 8 9 10 11 12 13 1 F :s -0.6558 0.0524 0.2812 -0.0000 -0.0000 0.0500 2 F :s -3.0089 0.1625 0.9227 -0.0000 -0.0000 0.1959 3 F :s 0.9892 -0.0267 -0.3537 0.0000 0.0000 -0.0915 4 F :s -0.7151 0.0390 -0.1111 0.0000 -0.0000 -0.0074 5 F :pz 0.0358 2.4886 -0.1348 0.0000 -0.0000 -0.1295 6 F :pz -0.0458 -4.0088 1.0969 -0.0000 0.0000 2.8510 7 F :pz 0.0683 -0.0995 -0.1834 0.0000 -0.0000 -0.4256 8 F :dxx 0.1397 -0.0090 -0.0910 -0.0199 0.4070 0.1369 9 F :dyy 0.1397 -0.0090 -0.0910 0.0199 -0.4070 0.1369 10 F :dzz 0.1414 -0.0007 -0.0211 -0.0000 0.0000 -0.3189 11 F :dxx 0.8436 0.0463 -0.1153 -0.0077 -0.1934 -0.1464 12 F :dyy 0.8436 0.0463 -0.1153 0.0077 0.1934 -0.1464 13 F :dzz 0.6795 -0.1327 -0.1527 0.0000 0.0000 0.1430 14 F :fxxz -0.0065 0.2745 0.1070 -0.3497 -0.0227 -0.4776 15 F :fyyz -0.0065 0.2745 0.1070 0.3497 0.0227 -0.4776 16 F :fzzz 0.0055 0.2887 -0.3209 0.0000 -0.0000 -0.4283 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495 2 F :px 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219 3 F :px -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287 4 F :dxz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053 5 F :dxz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621 6 F :fxxx -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857 7 F :fxyy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857 8 F :fxzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435 Orbital 8 1 F :px 0.0635 2 F :px 3.1744 3 F :px -0.4230 4 F :dxz 0.0972 5 F :dxz -0.0179 6 F :fxxx -0.5282 7 F :fxyy -0.5282 8 F :fxzz -0.5719 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495 2 F :py 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219 3 F :py -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287 4 F :dyz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053 5 F :dyz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621 6 F :fxxy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857 7 F :fyyy -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857 8 F :fyzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435 Orbital 8 1 F :py 0.0635 2 F :py 3.1744 3 F :py -0.4230 4 F :dyz 0.0972 5 F :dyz -0.0179 6 F :fxxy -0.5282 7 F :fyyy -0.5282 8 F :fyzz -0.5719 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0106 0.0399 0.8139 2 F :dxy 0.6928 0.0154 -0.3868 3 F :fxyz -0.0139 0.6995 -0.0454 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7037 -0.0004 0.0030 0.0566 0.1036 -0.0000 -0.1993 2 F :s -0.0121 0.7209 -0.2312 0.0231 0.5812 -0.0000 -0.7307 3 F :s 0.0041 0.0042 -0.0092 -0.2643 0.6766 0.0000 -0.1503 4 F :s 0.0000 0.0197 -0.2903 0.5113 -5.1820 -0.0000 2.9247 5 F :pz -0.0021 0.1024 0.7292 -0.3171 -0.0554 0.0000 -1.0247 6 F :pz 0.0015 -0.0096 -0.0579 -0.5877 -0.4572 0.0000 1.4070 7 F :pz 0.0012 -0.0188 0.3653 1.1558 2.1483 0.0000 -1.2742 8 F :dxx 0.0009 0.0013 -0.0033 -0.0331 0.0457 0.0008 0.0071 9 F :dyy 0.0009 0.0013 -0.0033 -0.0331 0.0457 -0.0008 0.0071 10 F :dzz 0.0009 -0.0008 0.0018 -0.0237 0.0595 0.0000 0.0037 11 F :dxx 0.0018 0.0028 -0.0050 -0.1589 0.5279 -0.3641 -0.4072 12 F :dyy 0.0018 0.0028 -0.0050 -0.1589 0.5279 0.3641 -0.4072 13 F :dzz 0.0014 -0.0015 0.0025 -0.2296 0.5202 0.0000 0.4159 14 F :fxxz -0.0000 0.0001 0.0050 0.0378 0.0306 -0.0034 -0.1033 15 F :fyyz -0.0000 0.0001 0.0050 0.0378 0.0306 0.0034 -0.1033 16 F :fzzz 0.0000 0.0008 0.0057 0.0405 0.0267 -0.0000 -0.0965 Orbital 8 9 10 11 12 1 F :s -0.5828 -0.1399 -0.0000 -0.0443 0.0000 2 F :s -2.7039 -0.7150 -0.0000 -0.2581 0.0000 3 F :s 1.1254 0.1948 -0.0000 0.1546 0.0000 4 F :s -2.5524 -0.1367 0.0000 -0.7702 -0.0000 5 F :pz -0.5315 2.4189 -0.0000 0.4721 0.0000 6 F :pz 0.7391 -4.2427 -0.0000 0.1496 0.0000 7 F :pz 0.8125 -0.4974 -0.0000 0.1207 0.0000 8 F :dxx 0.1466 0.0091 0.0395 -0.1299 0.4104 9 F :dyy 0.1466 0.0091 -0.0395 -0.1299 -0.4104 10 F :dzz 0.1298 0.0304 -0.0000 0.3295 0.0000 11 F :dxx 0.9840 0.1011 -0.0057 0.2177 -0.2181 12 F :dyy 0.9840 0.1011 0.0057 0.2177 0.2181 13 F :dzz 0.8220 0.6961 -0.0000 0.0386 -0.0000 14 F :fxxz -0.0528 0.1948 -0.3548 0.0842 0.0405 15 F :fyyz -0.0528 0.1948 0.3548 0.0842 -0.0405 16 F :fzzz -0.0588 0.3121 0.0000 -0.2334 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190 2 F :px -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296 3 F :px 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454 4 F :dxz -0.0000 0.0073 0.0074 0.0017 -0.0000 -0.3007 -0.3382 5 F :dxz 0.0018 0.0065 0.8488 -0.0776 0.0000 0.0546 0.1884 6 F :fxxx 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322 7 F :fxyy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322 8 F :fxzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026 Orbital 8 1 F :px 0.1944 2 F :px -1.5844 3 F :px 0.0306 4 F :dxz -0.7227 5 F :dxz 0.5926 6 F :fxxx 0.2886 7 F :fxyy 0.2886 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190 2 F :py -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296 3 F :py 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454 4 F :dyz -0.0000 0.0073 0.0074 0.0017 0.0000 -0.3007 -0.3382 5 F :dyz 0.0018 0.0065 0.8488 -0.0776 -0.0000 0.0546 0.1884 6 F :fxxy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322 7 F :fyyy 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322 8 F :fyzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026 Orbital 8 1 F :py 0.1944 2 F :py -1.5844 3 F :py 0.0306 4 F :dyz -0.7227 5 F :dyz 0.5926 6 F :fxxy 0.2886 7 F :fyyy 0.2886 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 F :dxy -0.0017 -0.0790 -0.8208 2 F :dxy 0.7282 0.0115 0.4362 3 F :fxyz 0.0068 0.7095 -0.0810 Total CPU time used in SIRIUS : 0.21 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 11:53:40 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4258 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4255 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster MP2 energy : -199.2784865164897781 Iter. 1: Coupled cluster CC2 energy : -199.2784639004735538 Iter. 2: Coupled cluster CC2 energy : -199.2846385557959366 Iter. 3: Coupled cluster CC2 energy : -199.2856287938109290 Iter. 4: Coupled cluster CC2 energy : -199.2855731150700080 Iter. 5: Coupled cluster CC2 energy : -199.2855663228604328 Iter. 6: Coupled cluster CC2 energy : -199.2855737314203566 Iter. 7: Coupled cluster CC2 energy : -199.2855733785224857 Iter. 8: Coupled cluster CC2 energy : -199.2855733499812345 Iter. 9: Coupled cluster CC2 energy : -199.2855733484178415 CC2 energy converged to within 0.10D-07 is -199.285573348418 Final 2-norm of the CC vector function: 7.14974095D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7569237582 Total MP2 energy: -199.2784865165 Total CC2 energy: -199.2855733484 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0008355222 27.2341199253 2 1.0953527949 29.8060657464 3 1.1079495459 30.1488407797 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.284737826227172 @@ 1 2 -198.190220553556458 @@ 1 3 -198.177623802483339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.2341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1395 % Double Excitation Contribution : 7.8605 % ||T1||/||T2|| : 3.4237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.240543 | | 5 5 | 1 1 | 41 | | 0.910658 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.127309 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.144547 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.067621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191979 Printed all double excitations greater than 0.056073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1233 % Double Excitation Contribution : 3.8767 % ||T1||/||T2|| : 4.9795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.914789 | | 5 5 | 1 1 | 41 | | -0.218116 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.063590 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.054940 | | 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.060250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.196085 Printed all double excitations greater than 0.039379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1784 % Double Excitation Contribution : 2.8216 % ||T1||/||T2|| : 5.8686 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 | 27 | | -0.565218 | | 3 3 | 1 1 | 34 | | 0.565218 | | 6 6 | 1 1 | 55 | | -0.407034 | | 7 7 | 1 1 | 62 | | 0.407034 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037035 | | 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037035 | | 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.062458 | | 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.062458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197158 Printed all double excitations greater than 0.033595 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 62 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9121690520 24.8213825386 2 1.0100407448 27.4846067740 3 1.0657067823 28.9993567077 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.373404296411167 @@ 1 2 -198.275532603634076 @@ 1 3 -198.219866566142173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7554 % Double Excitation Contribution (+/-): 0.2499 % / 0.9947 % ||T1||/||T2|| : 8.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.951758 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.044051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022312 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2588 % Double Excitation Contribution (+/-): 0.3356 % / 0.4056 % ||T1||/||T2|| : 11.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.422838 | | 2 2 | 1 1 | 27 | | 0.452119 | | 3 3 | 1 1 | 34 | | 0.452119 | | 6 6 | 1 1 | 55 | | 0.423390 | | 7 7 | 1 1 | 62 | | 0.423390 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.017595 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.017595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1337 % Double Excitation Contribution (+/-): 0.2663 % / 0.6001 % ||T1||/||T2|| : 10.6973 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 | 27 | | -0.529595 | | 3 3 | 1 1 | 34 | | 0.529595 | | 6 6 | 1 1 | 55 | | -0.462304 | | 7 7 | 1 1 | 62 | | 0.462304 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.021938 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.021938 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025031 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025031 | | 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.019445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018615 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 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 0.1967561719 5.3540077898 2 0.9294686187 25.2921276936 3 0.9944607953 27.0606547821 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.088817176498992 @@ 2 2 -198.356104729753582 @@ 2 3 -198.291112553136941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9050 % Double Excitation Contribution : 4.0950 % ||T1||/||T2|| : 4.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.970067 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.131277 | | 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.043659 | | 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.043124 | | 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.045290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4346 % Double Excitation Contribution : 5.5654 % ||T1||/||T2|| : 4.1192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 39 | | 0.959581 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.050849 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.118212 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.053147 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.062084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2886 % Double Excitation Contribution : 6.7114 % ||T1||/||T2|| : 3.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.962188 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.066187 | | 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.063122 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.167045 | | 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.053056 | | 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051813 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 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 0.1479006761 4.0245821220 2 0.9054432713 24.6383647361 3 0.9714344886 26.4340771032 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.137672672327540 @@ 2 2 -198.380130077101200 @@ 2 3 -198.314138859852619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8420 % Double Excitation Contribution (+/-): 0.2807 % / 0.8773 % ||T1||/||T2|| : 9.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.982775 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.055523 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.027564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4371 % Double Excitation Contribution (+/-): 0.5322 % / 1.0308 % ||T1||/||T2|| : 7.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.343060 | | 5 6 | 2 1 | 39 | | 0.918663 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.048900 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.048422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8713 % Double Excitation Contribution (+/-): 1.2340 % / 1.8947 % ||T1||/||T2|| : 5.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.922005 | | 5 6 | 2 1 | 39 | | -0.306212 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.078395 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.045504 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.047282 | | 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.088483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035376 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1967561719 5.3540077898 2 0.9294686187 25.2921276936 3 0.9944607953 27.0606547821 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.088817176498992 @@ 3 2 -198.356104729753582 @@ 3 3 -198.291112553136941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9050 % Double Excitation Contribution : 4.0950 % ||T1||/||T2|| : 4.8394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.970067 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.043659 | | 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.043124 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.131277 | | 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.045290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195862 Printed all double excitations greater than 0.040472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4346 % Double Excitation Contribution : 5.5654 % ||T1||/||T2|| : 4.1192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 42 | | 0.959581 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.050849 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.118212 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.062084 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.053147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194355 Printed all double excitations greater than 0.047182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2886 % Double Excitation Contribution : 6.7114 % ||T1||/||T2|| : 3.7283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.962188 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.066187 | | 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053792 | | 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.063122 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.167045 | | 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.053056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051813 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1479006761 4.0245821220 2 0.9054432713 24.6383647361 3 0.9714344886 26.4340771032 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.137672672327540 @@ 3 2 -198.380130077101200 @@ 3 3 -198.314138859852619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8420 % Double Excitation Contribution (+/-): 0.2807 % / 0.8773 % ||T1||/||T2|| : 9.2390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.982775 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.055523 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.027564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021522 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4371 % Double Excitation Contribution (+/-): 0.5322 % / 1.0308 % ||T1||/||T2|| : 7.9361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.343060 | | 5 7 | 2 1 | 42 | | 0.918663 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.048900 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.048422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025004 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8713 % Double Excitation Contribution (+/-): 1.2340 % / 1.8947 % ||T1||/||T2|| : 5.5644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.922005 | | 5 7 | 2 1 | 42 | | -0.306212 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.078395 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.045504 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.047282 | | 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.088483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196846 Printed all double excitations greater than 0.035376 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1026431422 30.0044461891 2 1.1079490818 30.1488281505 3 1.1218297421 30.5265401299 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.182930206208084 @@ 4 2 -198.177624266598883 @@ 4 3 -198.163743606336681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2643 % Double Excitation Contribution : 2.7357 % ||T1||/||T2|| : 5.9627 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 | 14 | | 0.535705 | | 3 2 | 1 1 | 7 | | -0.535705 | | 6 7 | 1 1 | 31 | | 0.445384 | | 7 6 | 1 1 | 24 | | -0.445384 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.054086 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.054086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197245 Printed all double excitations greater than 0.033080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8017 % Double Excitation Contribution : 3.1983 % ||T1||/||T2|| : 5.5015 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 | 14 | | -0.564127 | | 3 2 | 1 1 | 7 | | -0.564127 | | 6 7 | 1 1 | 31 | | -0.406235 | | 7 6 | 1 1 | 24 | | -0.406235 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.062341 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.062341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.196776 Printed all double excitations greater than 0.035768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7951 % Double Excitation Contribution : 8.2049 % ||T1||/||T2|| : 3.3448 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 | 14 | | -0.374241 | | 3 2 | 1 1 | 7 | | -0.374241 | | 6 7 | 1 1 | 31 | | 0.564173 | | 7 6 | 1 1 | 24 | | 0.564173 | +-----------------------------------------------------------------------------+ | 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.101080 | | 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.101080 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.108800 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.108800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.191620 Printed all double excitations greater than 0.057288 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0657054223 28.9993197008 2 1.1031978731 30.0195411842 3 1.1213232393 30.5127574872 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.219867926120173 @@ 4 2 -198.182375475331128 @@ 4 3 -198.164250109151737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1336 % Double Excitation Contribution (+/-): 0.2663 % / 0.6001 % ||T1||/||T2|| : 10.6969 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 | 14 | | -0.529606 | | 3 2 | 1 1 | 7 | | -0.529606 | | 6 7 | 1 1 | 31 | | -0.462291 | | 7 6 | 1 1 | 24 | | -0.462291 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.021942 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.021942 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.025034 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.025034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199132 Printed all double excitations greater than 0.018616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9756 % Double Excitation Contribution (+/-): 0.2893 % / 0.7351 % ||T1||/||T2|| : 9.8296 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 | 14 | | -0.547889 | | 3 2 | 1 1 | 7 | | 0.547889 | | 6 7 | 1 1 | 31 | | -0.440140 | | 7 6 | 1 1 | 24 | | 0.440140 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.024929 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.024929 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.028284 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.028284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3259 % Double Excitation Contribution (+/-): 1.5026 % / 2.1715 % ||T1||/||T2|| : 5.1203 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 | 14 | | -0.449032 | | 3 2 | 1 1 | 7 | | -0.449032 | | 6 7 | 1 1 | 31 | | 0.528384 | | 7 6 | 1 1 | 24 | | 0.528384 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.054995 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.054995 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.047173 | | 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.050465 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.047173 | | 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.050465 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.059279 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.059279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038336 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5909807146 16.0814032856 2 0.9729533785 26.4754082001 3 1.0419499494 28.3529004019 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.694592633818559 @@ 5 2 -198.312619969942119 @@ 5 3 -198.243623398973341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8977 % Double Excitation Contribution : 3.1023 % ||T1||/||T2|| : 5.5888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.197232 | | 3 7 | 1 1 | 63 | | 0.197232 | | 5 1 | 1 2 | 15 | | 0.928243 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088243 | | 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.037430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.196873 Printed all double excitations greater than 0.035226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3037 % Double Excitation Contribution : 4.6963 % ||T1||/||T2|| : 4.5048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.688744 | | 3 7 | 1 1 | 63 | | 0.688744 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.090423 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.090423 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.066473 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.066473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7465 % Double Excitation Contribution : 6.2535 % ||T1||/||T2|| : 3.8718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.588744 | | 3 7 | 1 1 | 63 | | 0.588744 | | 5 1 | 1 1 | 1 | | -0.198594 | | 5 1 | 1 2 | 15 | | -0.199117 | | 5 1 | 2 2 | 16 | | -0.372209 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.101974 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.101974 | | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.055317 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061982 | | 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050965 | | 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050965 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.193646 Printed all double excitations greater than 0.050014 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3043342630 8.2813565595 2 0.9120286915 24.8175631354 3 0.9489473206 25.8221701357 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.981239085389916 @@ 5 2 -198.373544656900691 @@ 5 3 -198.336626027824195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5169 % Double Excitation Contribution (+/-): 0.1271 % / 0.3560 % ||T1||/||T2|| : 14.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.982249 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.015572 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199516 Printed all double excitations greater than 0.013901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6860 % Double Excitation Contribution (+/-): 0.5640 % / 0.7500 % ||T1||/||T2|| : 8.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.676829 | | 3 7 | 1 1 | 63 | | 0.676829 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.041032 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.041032 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.035502 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.035502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198682 Printed all double excitations greater than 0.022926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3642 % Double Excitation Contribution (+/-): 0.6157 % / 1.0201 % ||T1||/||T2|| : 7.7545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.695490 | | 3 7 | 1 1 | 63 | | -0.695490 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.043439 | | 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.043439 | | 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | 0.026610 | | 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | -0.026610 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.040335 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.040335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025580 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400056190 9.2520235328 2 0.8472852659 23.0558049053 3 1.0612480148 28.8780274714 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.945567729393929 @@ 6 2 -198.438288082539458 @@ 6 3 -198.224325333667139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4961 % Double Excitation Contribution : 5.5039 % ||T1||/||T2|| : 4.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.963495 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.050861 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.165029 | | 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.050296 | | 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.059069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9199 % Double Excitation Contribution : 5.0801 % ||T1||/||T2|| : 4.3226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.968259 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.127110 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.053240 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061584 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046193 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.045093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5672 % Double Excitation Contribution : 4.4328 % ||T1||/||T2|| : 4.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.593800 | | 5 2 | 2 1 | 16 | | 0.771112 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.052639 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.064378 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.074977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042109 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3022600184 8.2249134929 2 0.8267830209 22.4979104392 3 1.0452521136 28.4427568603 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.983313329984895 @@ 6 2 -198.458790327546211 @@ 6 3 -198.240321234787103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6331 % Double Excitation Contribution (+/-): 0.2804 % / 1.0865 % ||T1||/||T2|| : 8.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.982291 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.023884 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.067117 | | 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024728 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1926 % Double Excitation Contribution (+/-): 0.6841 % / 1.1233 % ||T1||/||T2|| : 7.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.979595 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.061290 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2583 % Double Excitation Contribution (+/-): 0.5919 % / 1.1498 % ||T1||/||T2|| : 7.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | 0.602411 | | 5 2 | 2 1 | 16 | | 0.778274 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.030982 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.033215 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.046754 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.040391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026395 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3400056190 9.2520235328 2 0.8472852659 23.0558049053 3 1.0612480148 28.8780274714 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.945567729393900 @@ 7 2 -198.438288082539458 @@ 7 3 -198.224325333667139 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4961 % Double Excitation Contribution : 5.5039 % ||T1||/||T2|| : 4.1435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.963495 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.050861 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.165029 | | 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.059069 | | 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.050296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.194418 Printed all double excitations greater than 0.046921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9199 % Double Excitation Contribution : 5.0801 % ||T1||/||T2|| : 4.3226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.968259 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.127110 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.053240 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061584 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046193 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.045093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.194854 Printed all double excitations greater than 0.045078 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5672 % Double Excitation Contribution : 4.4328 % ||T1||/||T2|| : 4.6432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.593800 | | 5 3 | 2 1 | 19 | | 0.771112 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.052639 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.064378 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.074977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195517 Printed all double excitations greater than 0.042109 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 42 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3022600184 8.2249134929 2 0.8267830209 22.4979104392 3 1.0452521136 28.4427568603 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.983313329984895 @@ 7 2 -198.458790327546211 @@ 7 3 -198.240321234787103 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6331 % Double Excitation Contribution (+/-): 0.2804 % / 1.0865 % ||T1||/||T2|| : 8.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.982291 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.023884 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.067117 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029238 | | 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1926 % Double Excitation Contribution (+/-): 0.6841 % / 1.1233 % ||T1||/||T2|| : 7.3708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.979595 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.061290 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.198184 Printed all double excitations greater than 0.026888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2583 % Double Excitation Contribution (+/-): 0.5919 % / 1.1498 % ||T1||/||T2|| : 7.5110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | 0.602411 | | 5 3 | 2 1 | 19 | | 0.778274 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.030982 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.033215 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.046754 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.040391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026395 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9719146564 26.4471431344 2 0.9729547447 26.4754453771 3 1.2546885601 34.1418124718 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.313658692023665 @@ 8 2 -198.312618603710860 @@ 8 3 -198.030884788351187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.4471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4951 % Double Excitation Contribution : 4.5049 % ||T1||/||T2|| : 4.6041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.688910 | | 3 6 | 1 1 | 24 | | 0.689058 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.089932 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.089913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.195443 Printed all double excitations greater than 0.042449 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3036 % Double Excitation Contribution : 4.6964 % ||T1||/||T2|| : 4.5048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.688771 | | 3 6 | 1 1 | 24 | | 0.688717 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.090414 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.090424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195247 Printed all double excitations greater than 0.043342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4588 % Double Excitation Contribution : 6.5412 % ||T1||/||T2|| : 3.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | -0.682394 | | 7 2 | 1 1 | 7 | | -0.683713 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.054120 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.054017 | | 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.116188 | | 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.115954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193348 Printed all double excitations greater than 0.051151 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9489478404 25.8221842794 2 0.9724428554 26.4615161606 3 1.2401042828 33.7449541000 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.336625508053942 @@ 8 2 -198.313130493015933 @@ 8 3 -198.045469065607108 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3642 % Double Excitation Contribution (+/-): 0.6157 % / 1.0201 % ||T1||/||T2|| : 7.7545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.695488 | | 3 6 | 1 1 | 24 | | 0.695492 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.043437 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.043437 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.040333 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.040333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1372 % Double Excitation Contribution (+/-): 0.6972 % / 1.1657 % ||T1||/||T2|| : 7.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.698485 | | 3 6 | 1 1 | 24 | | 0.698486 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045615 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.045615 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.042398 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.042398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1420 % Double Excitation Contribution (+/-): 1.1260 % / 1.7320 % ||T1||/||T2|| : 5.8301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 14 | | -0.694489 | | 7 2 | 1 1 | 7 | | -0.694550 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.054693 | | 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.059984 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.054692 | | 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.059983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197121 Printed all double excitations greater than 0.033811 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2855733484178415 Iter. 1: Coupled cluster CCSD energy : -199.2713571680997120 Iter. 2: Coupled cluster CCSD energy : -199.2798426811765751 Iter. 3: Coupled cluster CCSD energy : -199.2820812084236479 Iter. 4: Coupled cluster CCSD energy : -199.2822770383192506 Iter. 5: Coupled cluster CCSD energy : -199.2823145134651952 Iter. 6: Coupled cluster CCSD energy : -199.2822969236549113 Iter. 7: Coupled cluster CCSD energy : -199.2822927306196732 Iter. 8: Coupled cluster CCSD energy : -199.2822910238533893 Iter. 9: Coupled cluster CCSD energy : -199.2822905893939094 Iter. 10: Coupled cluster CCSD energy : -199.2822904717085919 Iter. 11: Coupled cluster CCSD energy : -199.2822904141950175 Iter. 12: Coupled cluster CCSD energy : -199.2822904125219736 CCSD energy converged to within 0.10D-07 is -199.282290412522 Final 2-norm of the CC vector function: 2.82210225D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7569237582 Total RSTAR energy: -199.2855733484 Total CCSD energy: -199.2822904125 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5514001152 15.0043603890 2 0.5589043828 15.2085618982 3 0.9235420504 25.1308575667 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.730890297288710 @@ 1 2 -198.723386029677528 @@ 1 3 -198.358748362152795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2200 % Double Excitation Contribution : 99.7800 % ||T1||/||T2|| : 0.0470 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 | 27 | | -0.014593 | | 3 3 | 1 1 | 34 | | 0.014593 | | 6 6 | 1 1 | 55 | | 0.028088 | | 7 7 | 1 1 | 62 | | -0.028088 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607249 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607249 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.314200 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.314200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.009381 Printed all double excitations greater than 0.199780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6813 % Double Excitation Contribution : 99.3187 % ||T1||/||T2|| : 0.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.066356 | | 6 6 | 1 1 | 55 | | 0.028348 | | 7 7 | 1 1 | 62 | | 0.028348 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.598367 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598367 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.326160 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.326160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.016508 Printed all double excitations greater than 0.199318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.4446 % Double Excitation Contribution : 30.5554 % ||T1||/||T2|| : 1.5076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.812403 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.120650 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.439663 | | 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.124498 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.141653 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.141653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.166667 Printed all double excitations greater than 0.110554 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9003283971 24.4991819297 2 1.0033786166 27.3033210439 3 1.0607321379 28.8639897474 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.381962015383976 @@ 1 2 -198.278911795937489 @@ 1 3 -198.221558274652466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2128 % Double Excitation Contribution (+/-): 0.2146 % / 1.5726 % ||T1||/||T2|| : 7.4132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.951536 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0565 % Double Excitation Contribution (+/-): 0.3107 % / 0.6329 % ||T1||/||T2|| : 10.2462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.422376 | | 2 2 | 1 1 | 27 | | 0.455369 | | 3 3 | 1 1 | 34 | | 0.455369 | | 6 6 | 1 1 | 55 | | 0.420869 | | 7 7 | 1 1 | 62 | | 0.420869 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.022451 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.022451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199054 Printed all double excitations greater than 0.019427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.1972 % / 0.8259 % ||T1||/||T2|| : 9.8356 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 | 27 | | -0.524387 | | 3 3 | 1 1 | 34 | | 0.524387 | | 6 6 | 1 1 | 55 | | -0.467279 | | 7 7 | 1 1 | 62 | | 0.467279 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.028949 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020230 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928781894 5.2484825178 2 0.9388590528 25.5476544054 3 0.9999158370 27.2090940188 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.089412223108923 @@ 2 2 -198.343431359697831 @@ 2 3 -198.282374575502047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0766 % Double Excitation Contribution : 5.9234 % ||T1||/||T2|| : 3.9852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.960266 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.183566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1652 % Double Excitation Contribution : 5.8348 % ||T1||/||T2|| : 4.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.235467 | | 5 6 | 2 1 | 39 | | 0.931523 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058086 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.075911 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.084857 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.059608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5379 % Double Excitation Contribution : 88.4621 % ||T1||/||T2|| : 0.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.241644 | | 1 2 | 2 1 | 16 | | -0.111097 | | 5 6 | 1 1 | 38 | | 0.173107 | | 5 6 | 2 1 | 39 | | 0.072112 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.205070 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.887181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.067935 Printed all double excitations greater than 0.188109 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445843923 3.9343414492 2 0.9081789558 24.7128064968 3 0.9465707233 25.7574996324 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.137706020237232 @@ 2 2 -198.374111456755713 @@ 2 3 -198.335719689268160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6096 % Double Excitation Contribution (+/-): 0.1927 % / 1.1976 % ||T1||/||T2|| : 8.4216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.980828 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.072536 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.3231 % / 1.2132 % ||T1||/||T2|| : 8.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.449702 | | 5 6 | 2 1 | 39 | | 0.869232 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.033036 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.034302 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.041715 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0105 % Double Excitation Contribution (+/-): 2.7861 % / 73.2035 % ||T1||/||T2|| : 0.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.335932 | | 1 2 | 2 1 | 16 | | -0.216210 | | 2 1 | 1 2 | 8 | | 0.115547 | | 5 6 | 1 1 | 38 | | 0.209975 | | 5 6 | 3 1 | 40 | | -0.098530 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.098001 Printed all double excitations greater than 0.174344 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1928781894 5.2484825178 2 0.9388590528 25.5476544054 3 0.9999158370 27.2090940188 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.089412223108923 @@ 3 2 -198.343431359697831 @@ 3 3 -198.282374575502047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0766 % Double Excitation Contribution : 5.9234 % ||T1||/||T2|| : 3.9852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.960266 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.183566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193986 Printed all double excitations greater than 0.048676 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1652 % Double Excitation Contribution : 5.8348 % ||T1||/||T2|| : 4.0173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.235467 | | 5 7 | 2 1 | 42 | | 0.931523 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058086 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.084857 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.075911 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.059608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048311 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5379 % Double Excitation Contribution : 88.4621 % ||T1||/||T2|| : 0.3611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.241644 | | 1 3 | 2 1 | 19 | | -0.111097 | | 5 7 | 1 1 | 41 | | 0.173107 | | 5 7 | 2 1 | 42 | | 0.072112 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.205070 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.887181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.067935 Printed all double excitations greater than 0.188109 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1445843923 3.9343414492 2 0.9081789558 24.7128064968 3 0.9465707233 25.7574996324 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.137706020237232 @@ 3 2 -198.374111456755713 @@ 3 3 -198.335719689268160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6096 % Double Excitation Contribution (+/-): 0.1927 % / 1.1976 % ||T1||/||T2|| : 8.4216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.980828 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.072536 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4637 % Double Excitation Contribution (+/-): 0.3231 % / 1.2132 % ||T1||/||T2|| : 8.0058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.449702 | | 5 7 | 2 1 | 42 | | 0.869232 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.033036 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.034302 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.041715 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198458 Printed all double excitations greater than 0.024789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0105 % Double Excitation Contribution (+/-): 2.7861 % / 73.2035 % ||T1||/||T2|| : 0.5621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.335932 | | 1 3 | 2 1 | 19 | | -0.216210 | | 3 1 | 1 2 | 8 | | 0.115547 | | 5 7 | 1 1 | 41 | | 0.209975 | | 5 7 | 3 1 | 43 | | -0.098530 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.098001 Printed all double excitations greater than 0.174344 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5514011279 15.0043879453 2 1.0809969716 29.4154239240 3 1.0984998171 29.8917005773 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.730889284613994 @@ 4 2 -198.201293440921120 @@ 4 3 -198.183790595437529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1137 % Double Excitation Contribution : 99.8863 % ||T1||/||T2|| : 0.0337 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 | 14 | | -0.010491 | | 3 2 | 1 1 | 7 | | -0.010491 | | 6 7 | 1 1 | 31 | | 0.020189 | | 7 6 | 1 1 | 24 | | 0.020189 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.872819 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.451618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.006743 Printed all double excitations greater than 0.199886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5860 % Double Excitation Contribution : 61.4140 % ||T1||/||T2|| : 0.7927 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 | 14 | | -0.346086 | | 3 2 | 1 1 | 7 | | -0.346086 | | 6 7 | 1 1 | 31 | | -0.269629 | | 7 6 | 1 1 | 24 | | -0.269629 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.329818 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.665972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.124235 Printed all double excitations greater than 0.156734 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5852 % Double Excitation Contribution : 3.4148 % ||T1||/||T2|| : 5.3183 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 | 14 | | 0.516195 | | 3 2 | 1 1 | 7 | | -0.516195 | | 6 7 | 1 1 | 31 | | 0.464139 | | 7 6 | 1 1 | 24 | | -0.464139 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.056397 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.056397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196556 Printed all double excitations greater than 0.036958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5374723222 14.6253658611 2 1.0127586625 27.5585650778 3 1.0607334291 28.8640248838 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.744818090341340 @@ 4 2 -198.269531750002102 @@ 4 3 -198.221556983415553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4353 % Double Excitation Contribution (+/-): 0.1064 % / 99.4583 % ||T1||/||T2|| : 0.0661 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 | 14 | | -0.017310 | | 3 2 | 1 1 | 7 | | 0.017310 | | 6 7 | 1 1 | 31 | | 0.040816 | | 7 6 | 1 1 | 24 | | -0.040816 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.893225 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.403266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.013195 Printed all double excitations greater than 0.199564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.8133 % Double Excitation Contribution (+/-): 0.1170 % / 83.0698 % ||T1||/||T2|| : 0.4496 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 | 14 | | -0.242272 | | 3 2 | 1 1 | 7 | | 0.242272 | | 6 7 | 1 1 | 31 | | -0.157434 | | 7 6 | 1 1 | 24 | | 0.157434 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.348869 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.804859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.082008 Printed all double excitations greater than 0.182414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9769 % Double Excitation Contribution (+/-): 0.1976 % / 0.8255 % ||T1||/||T2|| : 9.8358 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 | 14 | | -0.524363 | | 3 2 | 1 1 | 7 | | -0.524363 | | 6 7 | 1 1 | 31 | | -0.467305 | | 7 6 | 1 1 | 24 | | -0.467305 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.028917 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.028917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020230 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5876442368 15.9906131059 2 0.9805008971 26.6807866302 3 1.0343177831 28.1452185905 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.694646175737148 @@ 5 2 -198.301789515386872 @@ 5 3 -198.247972629444490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3198 % Double Excitation Contribution : 4.6802 % ||T1||/||T2|| : 4.5129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.196551 | | 3 7 | 1 1 | 63 | | 0.196551 | | 5 1 | 1 2 | 15 | | 0.918702 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.120456 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.056169 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.056169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195264 Printed all double excitations greater than 0.043268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7531 % Double Excitation Contribution : 7.2469 % ||T1||/||T2|| : 3.5776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.675474 | | 3 7 | 1 1 | 63 | | 0.675474 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.080766 | | 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.080766 | | 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.061878 | | 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061878 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.114677 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.114677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.0641 % Double Excitation Contribution : 51.9359 % ||T1||/||T2|| : 0.9620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.358415 | | 3 7 | 1 1 | 63 | | 0.358415 | | 5 1 | 1 1 | 1 | | -0.386126 | | 5 1 | 2 2 | 16 | | -0.231439 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.161635 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.458715 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.458715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.138657 Printed all double excitations greater than 0.144133 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2910869069 7.9208776624 2 0.5995075909 16.3134313926 3 0.6018136693 16.3761829787 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.991203505613100 @@ 5 2 -198.682782821627967 @@ 5 3 -198.680476743202348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4437 % Double Excitation Contribution (+/-): 0.1157 % / 0.4406 % ||T1||/||T2|| : 13.3705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.981274 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003973 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009564 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011554 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008510 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005695 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004013 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003405 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008558 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003327 | | 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | 0.003105 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006200 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013839 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004074 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004101 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004101 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.012797 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.005888 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005162 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006069 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006069 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009282 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005325 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003288 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003288 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.010713 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009667 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.005924 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003148 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008558 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007509 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004480 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004367 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003684 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005285 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006556 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003086 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003616 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004367 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003684 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003860 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005285 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006556 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003086 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003616 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003953 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006678 | | 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | 0.003015 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005683 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003953 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006678 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004181 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005385 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003650 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004752 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003021 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003693 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005385 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003650 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004752 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003021 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003693 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003789 | | 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003125 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003460 | | 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003166 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005728 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004156 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005790 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003518 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004881 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003724 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004672 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004432 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003323 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003321 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007404 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.009596 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004156 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005790 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003518 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004881 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003724 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004672 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004432 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003323 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003321 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007404 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.009596 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003270 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003270 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007816 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003102 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003102 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004509 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004162 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009240 | | 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003129 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004773 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003550 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005486 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003467 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005131 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005554 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004006 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003270 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003270 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003102 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007816 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003102 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004509 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004162 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009240 | | 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003129 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004773 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003550 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005486 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003467 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005131 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005554 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199443 Printed all double excitations greater than 0.002983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7021 % Double Excitation Contribution (+/-): 0.1016 % / 99.1963 % ||T1||/||T2|| : 0.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.052069 | | 3 7 | 1 1 | 63 | | 0.052069 | | 6 2 | 1 1 | 29 | | 0.024149 | | 7 3 | 1 1 | 36 | | -0.024149 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.693908 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.693908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.016758 Printed all double excitations greater than 0.199297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9679 % Double Excitation Contribution (+/-): 0.0980 % / 98.9341 % ||T1||/||T2|| : 0.0989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.055433 | | 3 7 | 1 1 | 63 | | -0.055433 | | 5 1 | 1 1 | 1 | | -0.029257 | | 5 1 | 1 2 | 15 | | -0.034209 | | 6 2 | 1 1 | 29 | | 0.022647 | | 7 3 | 1 1 | 36 | | 0.022647 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692870 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.019677 Printed all double excitations greater than 0.199030 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3233086698 8.7976764322 2 0.8594037598 23.3855658994 3 0.8770940297 23.8669426314 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.958981742727900 @@ 6 2 -198.422886652721331 @@ 6 3 -198.405196382785419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9857 % Double Excitation Contribution : 11.0143 % ||T1||/||T2|| : 2.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.934303 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.279403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188664 Printed all double excitations greater than 0.066376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7378 % Double Excitation Contribution : 7.2622 % ||T1||/||T2|| : 3.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.949227 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.111951 | | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.159987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192601 Printed all double excitations greater than 0.053897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4230 % Double Excitation Contribution : 89.5770 % ||T1||/||T2|| : 0.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.134697 | | 5 2 | 1 1 | 15 | | 0.272726 | | 5 2 | 2 1 | 16 | | -0.077300 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.901689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.064569 Printed all double excitations greater than 0.189290 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2948385065 8.0229638812 2 0.8048400032 21.9008105550 3 0.8367597805 22.7693918797 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.987451905987797 @@ 6 2 -198.477450409307693 @@ 6 3 -198.445530631982962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9177 % Double Excitation Contribution (+/-): 0.1651 % / 1.9172 % ||T1||/||T2|| : 6.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.977920 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.109102 | | 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0598 % Double Excitation Contribution (+/-): 2.1133 % / 73.8269 % ||T1||/||T2|| : 0.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.194027 | | 1 6 | 2 1 | 40 | | -0.241825 | | 5 2 | 1 1 | 15 | | 0.350976 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.820023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.098102 Printed all double excitations greater than 0.174287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3012 % Double Excitation Contribution (+/-): 0.4663 % / 2.2325 % ||T1||/||T2|| : 6.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.966362 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.057387 | | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.097734 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.034060 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.043621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032856 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3233086698 8.7976764322 2 0.8594037598 23.3855658994 3 0.8770940297 23.8669426314 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.958981742727900 @@ 7 2 -198.422886652721331 @@ 7 3 -198.405196382785419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9857 % Double Excitation Contribution : 11.0143 % ||T1||/||T2|| : 2.8424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.934303 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.279403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.188664 Printed all double excitations greater than 0.066376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.3856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7378 % Double Excitation Contribution : 7.2622 % ||T1||/||T2|| : 3.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.949227 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.111951 | | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.159987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.192601 Printed all double excitations greater than 0.053897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4230 % Double Excitation Contribution : 89.5770 % ||T1||/||T2|| : 0.3411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.134697 | | 5 3 | 1 1 | 18 | | 0.272726 | | 5 3 | 2 1 | 19 | | -0.077300 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.901689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.064569 Printed all double excitations greater than 0.189290 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2948385065 8.0229638812 2 0.8048400032 21.9008105550 3 0.8367597805 22.7693918797 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.987451905987797 @@ 7 2 -198.477450409307693 @@ 7 3 -198.445530631982962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9177 % Double Excitation Contribution (+/-): 0.1651 % / 1.9172 % ||T1||/||T2|| : 6.8573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.977920 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.109102 | | 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.0598 % Double Excitation Contribution (+/-): 2.1133 % / 73.8269 % ||T1||/||T2|| : 0.5629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.194027 | | 1 7 | 2 1 | 43 | | -0.241825 | | 5 3 | 1 1 | 18 | | 0.350976 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.820023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.098102 Printed all double excitations greater than 0.174287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3012 % Double Excitation Contribution (+/-): 0.4663 % / 2.2325 % ||T1||/||T2|| : 6.0044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.966362 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.057387 | | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.097734 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.034060 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.043621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197283 Printed all double excitations greater than 0.032856 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5965166588 16.2320439905 2 0.9804996763 26.6807534104 3 0.9822354639 26.7279865917 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.685773753712112 @@ 8 2 -198.301790736188963 @@ 8 3 -198.300054948665178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1693 % Double Excitation Contribution : 99.8307 % ||T1||/||T2|| : 0.0412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.025308 | | 3 6 | 1 1 | 24 | | -0.025308 | | 6 3 | 1 1 | 14 | | -0.012460 | | 7 2 | 1 1 | 7 | | 0.012460 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.696090 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.696090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.008230 Printed all double excitations greater than 0.199831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7529 % Double Excitation Contribution : 7.2471 % ||T1||/||T2|| : 3.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.675475 | | 3 6 | 1 1 | 24 | | 0.675471 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080781 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080782 | | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.114682 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.114682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192617 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7581 % Double Excitation Contribution : 4.2419 % ||T1||/||T2|| : 4.7513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.685881 | | 3 6 | 1 1 | 24 | | 0.685860 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.083620 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.083622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195712 Printed all double excitations greater than 0.041192 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5995074433 16.3134273771 2 0.9481198596 25.7996537780 3 0.9567690910 26.0350113352 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.682782969193624 @@ 8 2 -198.334170552874696 @@ 8 3 -198.325521321530573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7019 % Double Excitation Contribution (+/-): 0.1015 % / 99.1965 % ||T1||/||T2|| : 0.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.052065 | | 3 6 | 1 1 | 24 | | -0.052065 | | 6 3 | 1 1 | 14 | | 0.024147 | | 7 2 | 1 1 | 7 | | 0.024147 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693909 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.693909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.016756 Printed all double excitations greater than 0.199297 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3728 % Double Excitation Contribution (+/-): 0.2325 % / 52.3947 % ||T1||/||T2|| : 0.9488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.476668 | | 3 6 | 1 1 | 24 | | 0.476668 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.488892 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.488892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.137656 Printed all double excitations greater than 0.145089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6417 % Double Excitation Contribution (+/-): 0.3667 % / 0.9916 % ||T1||/||T2|| : 8.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.690532 | | 3 6 | 1 1 | 24 | | 0.690532 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.041439 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.041439 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.031241 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.031241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023309 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 68 Number of t2 amplitudes : 12107 Total number of amplitudes in ccsd : 12175 Iter. 1: Coupled cluster RSTAR energy : -199.2822904125219736 Iter. 1: Coupled cluster CC3 energy : -199.3000955654982818 Iter. 2: Coupled cluster CC3 energy : -199.2989643274187017 Iter. 3: Coupled cluster CC3 energy : -199.2999473742380587 Iter. 4: Coupled cluster CC3 energy : -199.3000327740825526 Iter. 5: Coupled cluster CC3 energy : -199.3000071297108491 Iter. 6: Coupled cluster CC3 energy : -199.3000082911535173 Iter. 7: Coupled cluster CC3 energy : -199.3000087788469727 Iter. 8: Coupled cluster CC3 energy : -199.3000078636526666 Iter. 9: Coupled cluster CC3 energy : -199.3000081023639609 Iter. 10: Coupled cluster CC3 energy : -199.3000079528034405 Iter. 11: Coupled cluster CC3 energy : -199.3000080124812143 Iter. 12: Coupled cluster CC3 energy : -199.3000080164520966 CC3 energy converged to within 0.10D-07 is -199.300008016452 Final 2-norm of the CC vector function: 2.66321537D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7569237582 Total RSTAR energy: -199.2822904125 Total CC3 energy: -199.3000080165 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12175 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.923542 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3923129137 10.6753774258 2 0.4065996052 11.0641380779 3 0.8253595192 22.4591749895 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.907695102729889 @@ 1 2 -198.893408411207361 @@ 1 3 -198.474648497209785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1221 % Double Excitation Contribution : 99.8779 % ||T1||/||T2|| : 0.0350 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 | 27 | | -0.009714 | | 3 3 | 1 1 | 34 | | 0.009714 | | 6 6 | 1 1 | 55 | | 0.020690 | | 7 7 | 1 1 | 62 | | -0.020690 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.629104 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.629104 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.268145 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.268145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.006989 Printed all double excitations greater than 0.199878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4012 % Double Excitation Contribution : 99.5988 % ||T1||/||T2|| : 0.0635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.051272 | | 6 6 | 1 1 | 55 | | 0.020883 | | 7 7 | 1 1 | 62 | | 0.020883 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612811 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612811 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.298516 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.298516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.012668 Printed all double excitations greater than 0.199598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.9734 % Double Excitation Contribution : 64.0266 % ||T1||/||T2|| : 0.7496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.583764 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.547746 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.338570 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.338570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.119956 Printed all double excitations greater than 0.160033 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.825360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395384 10.758959 2 0.409410 11.140605 3 0.828457 22.543449 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.828457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.395293 10.756466 2 0.409324 11.138282 3 0.828361 22.540858 Converged root to diff. 0.000095 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.471646718954048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1239 % Double Excitation Contribution : 99.8761 % ||T1||/||T2|| : 0.0352 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 | 27 | | -0.009820 | | 3 3 | 1 1 | 34 | | 0.009820 | | 6 6 | 1 1 | 55 | | 0.020850 | | 7 7 | 1 1 | 62 | | -0.020850 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.628120 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.628120 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.270167 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.270167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.007040 Printed all double excitations greater than 0.199876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4030 % Double Excitation Contribution : 99.5970 % ||T1||/||T2|| : 0.0636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.051295 | | 6 6 | 1 1 | 55 | | 0.021024 | | 7 7 | 1 1 | 62 | | 0.021024 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.612100 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.612100 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.299812 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.299812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.012697 Printed all double excitations greater than 0.199597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8322 % Double Excitation Contribution : 63.1678 % ||T1||/||T2|| : 0.7636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.590753 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.550315 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.331046 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.331046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.121379 Printed all double excitations greater than 0.158956 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= 0.409324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406912 11.072651 2 0.420048 11.430080 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= 0.420048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406638 11.065182 2 0.419796 11.423228 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= 0.419796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406644 11.065351 2 0.419802 11.423385 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.880206328328171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1302 % Double Excitation Contribution : 99.8698 % ||T1||/||T2|| : 0.0361 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 | 27 | | -0.010209 | | 3 3 | 1 1 | 34 | | 0.010209 | | 6 6 | 1 1 | 55 | | 0.021401 | | 7 7 | 1 1 | 62 | | -0.021401 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.624790 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.624790 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.276917 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.276917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.007216 Printed all double excitations greater than 0.199870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4114 % Double Excitation Contribution : 99.5886 % ||T1||/||T2|| : 0.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.051522 | | 6 6 | 1 1 | 55 | | 0.021540 | | 7 7 | 1 1 | 62 | | 0.021540 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.609611 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.609611 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.304308 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.304308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.012828 Printed all double excitations greater than 0.199588 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406979 11.074457 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406979 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406971 11.074234 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.893037392106720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1304 % Double Excitation Contribution : 99.8696 % ||T1||/||T2|| : 0.0361 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 | 27 | | -0.010213 | | 3 3 | 1 1 | 34 | | 0.010213 | | 6 6 | 1 1 | 55 | | 0.021422 | | 7 7 | 1 1 | 62 | | -0.021422 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.624706 | | 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.624706 | | 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.277072 | | 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.277072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.007221 Printed all double excitations greater than 0.199870 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24282 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.060732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8963991882 24.3922627163 2 1.0025770220 27.2815085460 3 1.0593263109 28.8257352504 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.403608828227220 @@ 1 2 -198.297430994443232 @@ 1 3 -198.240681705522405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6484 % Double Excitation Contribution (+/-): 0.2794 % / 2.0722 % ||T1||/||T2|| : 6.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.951132 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7060 % Double Excitation Contribution (+/-): 0.3826 % / 0.9115 % ||T1||/||T2|| : 8.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.432834 | | 2 2 | 1 1 | 27 | | 0.456914 | | 3 3 | 1 1 | 34 | | 0.456914 | | 6 6 | 1 1 | 55 | | 0.413711 | | 7 7 | 1 1 | 62 | | 0.413711 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026812 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026812 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028445 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5135 % Double Excitation Contribution (+/-): 0.2633 % / 1.2231 % ||T1||/||T2|| : 8.1408 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 | 27 | | -0.533380 | | 3 3 | 1 1 | 34 | | 0.533380 | | 6 6 | 1 1 | 55 | | -0.454452 | | 7 7 | 1 1 | 62 | | 0.454452 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.029722 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.029722 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.039342 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.039342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024384 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= 1.059326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.896400 24.392272 2 1.002576 27.281482 3 1.059325 28.825693 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.240683258835787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6484 % Double Excitation Contribution (+/-): 0.2794 % / 2.0722 % ||T1||/||T2|| : 6.4439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.951132 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7060 % Double Excitation Contribution (+/-): 0.3826 % / 0.9115 % ||T1||/||T2|| : 8.7338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.432835 | | 2 2 | 1 1 | 27 | | 0.456913 | | 3 3 | 1 1 | 34 | | 0.456913 | | 6 6 | 1 1 | 55 | | 0.413711 | | 7 7 | 1 1 | 62 | | 0.413711 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026812 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026812 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028445 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5135 % Double Excitation Contribution (+/-): 0.2633 % / 1.2231 % ||T1||/||T2|| : 8.1408 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 | 27 | | -0.533380 | | 3 3 | 1 1 | 34 | | 0.533380 | | 6 6 | 1 1 | 55 | | -0.454452 | | 7 7 | 1 1 | 62 | | 0.454452 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.029722 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.029722 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.039342 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.039342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024384 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.002576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.896540 24.396095 2 1.002595 27.281990 Converged root to diff. -0.000019 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.297413313938449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6573 % Double Excitation Contribution (+/-): 0.2784 % / 2.0643 % ||T1||/||T2|| : 6.4565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.951106 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.197643 Printed all double excitations greater than 0.030612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7123 % Double Excitation Contribution (+/-): 0.3815 % / 0.9062 % ||T1||/||T2|| : 8.7555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.432465 | | 2 2 | 1 1 | 27 | | 0.456961 | | 3 3 | 1 1 | 34 | | 0.456961 | | 6 6 | 1 1 | 55 | | 0.413838 | | 7 7 | 1 1 | 62 | | 0.413838 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.026682 | | 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026682 | | 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.028341 | | 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.028341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022695 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.896540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.896783 24.402715 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.896783 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.896783 24.402714 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.403224761038075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.4027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6731 % Double Excitation Contribution (+/-): 0.2763 % / 2.0506 % ||T1||/||T2|| : 6.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.951061 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.069414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.197659 Printed all double excitations greater than 0.030508 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.999916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1888788141 5.1396539800 2 0.8496677694 23.1206361245 3 0.9356362043 25.4599562354 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.111129202336372 @@ 2 2 -198.450340247031704 @@ 2 3 -198.364371812172863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9654 % Double Excitation Contribution : 8.0346 % ||T1||/||T2|| : 3.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.949256 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.226327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8362 % Double Excitation Contribution : 95.1638 % ||T1||/||T2|| : 0.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.075025 | | 5 6 | 1 1 | 38 | | 0.189646 | | 5 6 | 2 1 | 39 | | -0.047203 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.209338 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.043983 Printed all double excitations greater than 0.195104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2005 % Double Excitation Contribution : 7.7995 % ||T1||/||T2|| : 3.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.212807 | | 5 6 | 2 1 | 39 | | 0.924326 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.080213 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.057425 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.057086 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.120721 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068823 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.070080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055855 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.935636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189018 5.143431 2 0.851658 23.174780 3 0.935690 25.461408 Converged root to diff. -0.000053 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.364318448696849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9985 % Double Excitation Contribution : 8.0015 % ||T1||/||T2|| : 3.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.949436 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.225709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191832 Printed all double excitations greater than 0.056574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8524 % Double Excitation Contribution : 95.1476 % ||T1||/||T2|| : 0.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.075507 | | 5 6 | 1 1 | 38 | | 0.189251 | | 5 6 | 2 1 | 39 | | -0.049264 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.209879 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.044056 Printed all double excitations greater than 0.195087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2502 % Double Excitation Contribution : 7.7498 % ||T1||/||T2|| : 3.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.212777 | | 5 6 | 2 1 | 39 | | 0.924620 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.079743 | | 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.057340 | | 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.056729 | | 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.120352 | | 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.068550 | | 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.069588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055677 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.851658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189195 5.148268 2 0.854164 23.242985 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.854164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189191 5.148145 2 0.854089 23.240955 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.445918616866749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0390 % Double Excitation Contribution : 7.9610 % ||T1||/||T2|| : 3.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.949657 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.224957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191874 Printed all double excitations greater than 0.056431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8748 % Double Excitation Contribution : 95.1252 % ||T1||/||T2|| : 0.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.076108 | | 5 6 | 1 1 | 38 | | 0.188735 | | 5 6 | 2 1 | 39 | | -0.051947 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.210607 | | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.923320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.044158 Printed all double excitations greater than 0.195064 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190471 5.182972 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190469 5.182919 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.109539256748860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3092 % Double Excitation Contribution : 7.6908 % ||T1||/||T2|| : 3.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.951126 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.219865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192155 Printed all double excitations greater than 0.055464 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.946571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1430756271 3.8932858612 2 0.7975263685 21.7017964301 3 0.9046543938 24.6168982866 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.156932389313084 @@ 2 2 -198.502481647978925 @@ 2 3 -198.395353622663180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1986 % Double Excitation Contribution (+/-): 0.2133 % / 1.5881 % ||T1||/||T2|| : 7.3833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.978557 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089682 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3055 % Double Excitation Contribution (+/-): 3.0865 % / 86.6079 % ||T1||/||T2|| : 0.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.139231 | | 1 2 | 4 1 | 18 | | -0.082950 | | 5 6 | 1 1 | 38 | | 0.254813 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.892834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.064204 Printed all double excitations greater than 0.189414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8034 % Double Excitation Contribution (+/-): 0.4213 % / 1.7753 % ||T1||/||T2|| : 6.6727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.437761 | | 5 6 | 2 1 | 39 | | 0.871687 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.030023 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.048341 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.033459 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037838 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045362 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029642 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.904654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143147 3.895220 2 0.798845 21.737676 3 0.904679 24.617581 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.395328542904736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2029 % Double Excitation Contribution (+/-): 0.2131 % / 1.5840 % ||T1||/||T2|| : 7.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.978585 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089511 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3210 % Double Excitation Contribution (+/-): 3.0878 % / 86.5912 % ||T1||/||T2|| : 0.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.139866 | | 1 2 | 4 1 | 18 | | -0.083021 | | 5 6 | 1 1 | 38 | | 0.254569 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.892571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.064253 Printed all double excitations greater than 0.189398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8118 % Double Excitation Contribution (+/-): 0.4196 % / 1.7686 % ||T1||/||T2|| : 6.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.437744 | | 5 6 | 2 1 | 39 | | 0.871772 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | 0.029937 | | 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.048148 | | 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.033403 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.037731 | | 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045224 | | 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.033720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029585 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143322 3.899986 2 0.802045 21.824752 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143320 3.899930 2 0.801951 21.822187 Converged root to diff. 0.000094 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.498057391956337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2135 % Double Excitation Contribution (+/-): 0.2126 % / 1.5739 % ||T1||/||T2|| : 7.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.978655 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.089115 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3584 % Double Excitation Contribution (+/-): 3.0911 % / 86.5505 % ||T1||/||T2|| : 0.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 16 | | -0.141390 | | 1 2 | 4 1 | 18 | | -0.083169 | | 5 6 | 1 1 | 38 | | 0.253902 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.891952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.064369 Printed all double excitations greater than 0.189359 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144329 3.927405 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144329 3.927403 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.155678589374020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2675 % Double Excitation Contribution (+/-): 0.2101 % / 1.5224 % ||T1||/||T2|| : 7.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 38 | | 0.979010 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.087041 | | 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026325 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.999916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1888788141 5.1396539800 2 0.8496677694 23.1206361245 3 0.9356362043 25.4599562354 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.111129202336372 @@ 3 2 -198.450340247031704 @@ 3 3 -198.364371812172863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9654 % Double Excitation Contribution : 8.0346 % ||T1||/||T2|| : 3.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.949256 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.226327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191797 Printed all double excitations greater than 0.056691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8362 % Double Excitation Contribution : 95.1638 % ||T1||/||T2|| : 0.2254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.075025 | | 5 7 | 1 1 | 41 | | 0.189646 | | 5 7 | 2 1 | 42 | | -0.047203 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.209338 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.043983 Printed all double excitations greater than 0.195104 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2005 % Double Excitation Contribution : 7.7995 % ||T1||/||T2|| : 3.4382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.212807 | | 5 7 | 2 1 | 42 | | 0.924326 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.057086 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.080213 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.057425 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.120721 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.070080 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.192042 Printed all double excitations greater than 0.055855 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.935636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189018 5.143431 2 0.851658 23.174780 3 0.935690 25.461408 Converged root to diff. -0.000053 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.364318448696849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9985 % Double Excitation Contribution : 8.0015 % ||T1||/||T2|| : 3.3908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.949436 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.225709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191832 Printed all double excitations greater than 0.056574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8524 % Double Excitation Contribution : 95.1476 % ||T1||/||T2|| : 0.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.075507 | | 5 7 | 1 1 | 41 | | 0.189251 | | 5 7 | 2 1 | 42 | | -0.049264 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.209879 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.044056 Printed all double excitations greater than 0.195087 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2502 % Double Excitation Contribution : 7.7498 % ||T1||/||T2|| : 3.4501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.212777 | | 5 7 | 2 1 | 42 | | 0.924620 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.056729 | | 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.079743 | | 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.057340 | | 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.120352 | | 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.069588 | | 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.068550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.192094 Printed all double excitations greater than 0.055677 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.851658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189195 5.148268 2 0.854164 23.242985 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.854164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189191 5.148145 2 0.854089 23.240955 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.445918616866749 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0390 % Double Excitation Contribution : 7.9610 % ||T1||/||T2|| : 3.4002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.949657 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.224957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.191874 Printed all double excitations greater than 0.056431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8748 % Double Excitation Contribution : 95.1252 % ||T1||/||T2|| : 0.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.076108 | | 5 7 | 1 1 | 41 | | 0.188735 | | 5 7 | 2 1 | 42 | | -0.051947 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.210607 | | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.923320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.044158 Printed all double excitations greater than 0.195064 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190471 5.182972 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190469 5.182919 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.109539256748860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3092 % Double Excitation Contribution : 7.6908 % ||T1||/||T2|| : 3.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.951126 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.219865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.192155 Printed all double excitations greater than 0.055464 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.946571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1430756271 3.8932858612 2 0.7975263685 21.7017964301 3 0.9046543938 24.6168982866 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.156932389313084 @@ 3 2 -198.502481647978925 @@ 3 3 -198.395353622663180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1986 % Double Excitation Contribution (+/-): 0.2133 % / 1.5881 % ||T1||/||T2|| : 7.3833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.978557 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089682 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198190 Printed all double excitations greater than 0.026843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3055 % Double Excitation Contribution (+/-): 3.0865 % / 86.6079 % ||T1||/||T2|| : 0.3390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.139231 | | 1 3 | 4 1 | 21 | | -0.082950 | | 5 7 | 1 1 | 41 | | 0.254813 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.892834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.064204 Printed all double excitations greater than 0.189414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8034 % Double Excitation Contribution (+/-): 0.4213 % / 1.7753 % ||T1||/||T2|| : 6.6727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.437761 | | 5 7 | 2 1 | 42 | | 0.871687 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.048341 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.030023 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.033459 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037838 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045362 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.029642 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.904654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143147 3.895220 2 0.798845 21.737676 3 0.904679 24.617581 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.395328542904736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2029 % Double Excitation Contribution (+/-): 0.2131 % / 1.5840 % ||T1||/||T2|| : 7.3923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.978585 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089511 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198195 Printed all double excitations greater than 0.026811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3210 % Double Excitation Contribution (+/-): 3.0878 % / 86.5912 % ||T1||/||T2|| : 0.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.139866 | | 1 3 | 4 1 | 21 | | -0.083021 | | 5 7 | 1 1 | 41 | | 0.254569 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.892571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.064253 Printed all double excitations greater than 0.189398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8118 % Double Excitation Contribution (+/-): 0.4196 % / 1.7686 % ||T1||/||T2|| : 6.6858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.437744 | | 5 7 | 2 1 | 42 | | 0.871772 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.048148 | | 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | 0.029937 | | 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.033403 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.037731 | | 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045224 | | 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.033720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.197800 Printed all double excitations greater than 0.029585 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.798845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143322 3.899986 2 0.802045 21.824752 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.802045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143320 3.899930 2 0.801951 21.822187 Converged root to diff. 0.000094 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.498057391956337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2135 % Double Excitation Contribution (+/-): 0.2126 % / 1.5739 % ||T1||/||T2|| : 7.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.978655 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.089115 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.035043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198205 Printed all double excitations greater than 0.026732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.3584 % Double Excitation Contribution (+/-): 3.0911 % / 86.5505 % ||T1||/||T2|| : 0.3399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 19 | | -0.141390 | | 1 3 | 4 1 | 21 | | -0.083169 | | 5 7 | 1 1 | 41 | | 0.253902 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.891952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.064369 Printed all double excitations greater than 0.189359 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144329 3.927405 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144329 3.927403 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.155678589374020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2675 % Double Excitation Contribution (+/-): 0.2101 % / 1.5224 % ||T1||/||T2|| : 7.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 41 | | 0.979010 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.087041 | | 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026325 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.098500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3864290644 10.5152697406 2 0.8397952182 22.8519903398 3 1.0972264956 29.8570517369 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.913578952078694 @@ 4 2 -198.460212798264507 @@ 4 3 -198.202781520861066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution : 99.9386 % ||T1||/||T2|| : 0.0248 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 | 14 | | -0.006832 | | 3 2 | 1 1 | 7 | | -0.006832 | | 6 7 | 1 1 | 31 | | 0.014653 | | 7 6 | 1 1 | 24 | | 0.014653 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.906823 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.379360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.004955 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3493 % Double Excitation Contribution : 99.6507 % ||T1||/||T2|| : 0.0592 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 | 14 | | -0.037407 | | 3 2 | 1 1 | 7 | | -0.037407 | | 6 7 | 1 1 | 31 | | -0.016437 | | 7 6 | 1 1 | 24 | | -0.016437 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.375000 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.902106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.011821 Printed all double excitations greater than 0.199650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4413 % Double Excitation Contribution : 6.5587 % ||T1||/||T2|| : 3.7745 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 | 14 | | 0.525257 | | 3 2 | 1 1 | 7 | | -0.525257 | | 6 7 | 1 1 | 31 | | 0.436245 | | 7 6 | 1 1 | 24 | | -0.436245 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.074121 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.074121 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.062868 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.062868 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.079070 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.079070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193330 Printed all double excitations greater than 0.051220 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= 1.097226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386474 10.516492 2 0.839884 22.854417 3 1.097227 29.857059 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.202781246837901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0614 % Double Excitation Contribution : 99.9386 % ||T1||/||T2|| : 0.0248 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 | 14 | | -0.006832 | | 3 2 | 1 1 | 7 | | -0.006832 | | 6 7 | 1 1 | 31 | | 0.014652 | | 7 6 | 1 1 | 24 | | 0.014652 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.906804 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.379408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.004954 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3495 % Double Excitation Contribution : 99.6505 % ||T1||/||T2|| : 0.0592 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 | 14 | | -0.037414 | | 3 2 | 1 1 | 7 | | -0.037414 | | 6 7 | 1 1 | 31 | | -0.016437 | | 7 6 | 1 1 | 24 | | -0.016437 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.375043 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.902082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.011823 Printed all double excitations greater than 0.199650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4413 % Double Excitation Contribution : 6.5587 % ||T1||/||T2|| : 3.7745 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 | 14 | | 0.525257 | | 3 2 | 1 1 | 7 | | -0.525257 | | 6 7 | 1 1 | 31 | | 0.436245 | | 7 6 | 1 1 | 24 | | -0.436245 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.074121 | | 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.074121 | | 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.062868 | | 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.062868 | | 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.079070 | | 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.079070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.193330 Printed all double excitations greater than 0.051220 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= 0.839884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394939 10.746839 2 0.856417 23.304287 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= 0.856417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394429 10.732958 2 0.855436 23.277591 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= 0.855436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.394459 10.733785 2 0.855494 23.279184 Converged root to diff. -0.000059 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.444513703419290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0637 % Double Excitation Contribution : 99.9363 % ||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 3 | 1 1 | 14 | | -0.007044 | | 3 2 | 1 1 | 7 | | -0.007044 | | 6 7 | 1 1 | 31 | | 0.014946 | | 7 6 | 1 1 | 24 | | 0.014946 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.903169 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.387428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.005048 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4146 % Double Excitation Contribution : 99.5854 % ||T1||/||T2|| : 0.0645 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 | 14 | | -0.040553 | | 3 2 | 1 1 | 7 | | -0.040553 | | 6 7 | 1 1 | 31 | | -0.018670 | | 7 6 | 1 1 | 24 | | -0.018670 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.381671 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.897618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.012878 Printed all double excitations greater than 0.199585 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.394459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407284 11.082761 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406962 11.073990 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406970 11.074211 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.893038230476350 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0674 % Double Excitation Contribution : 99.9326 % ||T1||/||T2|| : 0.0260 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 | 14 | | -0.007347 | | 3 2 | 1 1 | 7 | | -0.007347 | | 6 7 | 1 1 | 31 | | 0.015394 | | 7 6 | 1 1 | 24 | | 0.015394 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.898090 | | 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.398358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.005190 Printed all double excitations greater than 0.199933 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.060733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3653379820 9.9413521946 2 0.7690456900 20.9267977468 3 1.0593263105 28.8257352395 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.934670034454626 @@ 4 2 -198.530962326409167 @@ 4 3 -198.240681705922270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2283 % Double Excitation Contribution (+/-): 0.1020 % / 99.6696 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.010944 | | 3 2 | 1 1 | 7 | | 0.010944 | | 6 7 | 1 1 | 31 | | 0.028928 | | 7 6 | 1 1 | 24 | | -0.028928 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.934156 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.301154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.009557 Printed all double excitations greater than 0.199772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9092 % Double Excitation Contribution (+/-): 0.1062 % / 98.9845 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.061884 | | 3 2 | 1 1 | 7 | | 0.061884 | | 6 7 | 1 1 | 31 | | -0.021025 | | 7 6 | 1 1 | 24 | | 0.021025 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.296717 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.928172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.019071 Printed all double excitations greater than 0.199089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5135 % Double Excitation Contribution (+/-): 0.2633 % / 1.2231 % ||T1||/||T2|| : 8.1408 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 | 14 | | -0.533380 | | 3 2 | 1 1 | 7 | | -0.533380 | | 6 7 | 1 1 | 31 | | -0.454452 | | 7 6 | 1 1 | 24 | | -0.454452 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.029722 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.029722 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.039342 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.039342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024384 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.365393 9.942861 2 0.769139 20.929350 3 1.059325 28.825693 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.240683260665293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2284 % Double Excitation Contribution (+/-): 0.1020 % / 99.6696 % ||T1||/||T2|| : 0.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.010947 | | 3 2 | 1 1 | 7 | | 0.010947 | | 6 7 | 1 1 | 31 | | 0.028928 | | 7 6 | 1 1 | 24 | | -0.028928 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.934132 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.301227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.009557 Printed all double excitations greater than 0.199772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9095 % Double Excitation Contribution (+/-): 0.1063 % / 98.9842 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.061892 | | 3 2 | 1 1 | 7 | | 0.061892 | | 6 7 | 1 1 | 31 | | -0.021035 | | 7 6 | 1 1 | 24 | | 0.021035 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.296786 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.928144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.019074 Printed all double excitations greater than 0.199088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5135 % Double Excitation Contribution (+/-): 0.2633 % / 1.2231 % ||T1||/||T2|| : 8.1408 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 | 14 | | -0.533380 | | 3 2 | 1 1 | 7 | | -0.533380 | | 6 7 | 1 1 | 31 | | -0.454452 | | 7 6 | 1 1 | 24 | | -0.454452 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | 0.029722 | | 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | -0.029722 | | 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.039342 | | 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.039342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024384 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= 0.769139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375920 10.229305 2 0.786889 21.412338 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= 0.786889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375325 10.213117 2 0.785893 21.385244 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= 0.785893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375359 10.214025 2 0.785949 21.386766 Converged root to diff. -0.000056 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.514058798735164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2393 % Double Excitation Contribution (+/-): 0.1017 % / 99.6590 % ||T1||/||T2|| : 0.0490 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 | 14 | | -0.011360 | | 3 2 | 1 1 | 7 | | 0.011360 | | 6 7 | 1 1 | 31 | | 0.029689 | | 7 6 | 1 1 | 24 | | -0.029689 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.929567 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.313950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.009784 Printed all double excitations greater than 0.199761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0660 % Double Excitation Contribution (+/-): 0.1056 % / 98.8283 % ||T1||/||T2|| : 0.1038 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 | 14 | | -0.066654 | | 3 2 | 1 1 | 7 | | 0.066654 | | 6 7 | 1 1 | 31 | | -0.024574 | | 7 6 | 1 1 | 24 | | 0.024574 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.307857 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.922374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.020650 Printed all double excitations greater than 0.198931 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387821 10.553139 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387821 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387477 10.543796 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.387477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.387487 10.544054 Converged root to diff. -0.000009 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.912521154790824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2526 % Double Excitation Contribution (+/-): 0.1014 % / 99.6461 % ||T1||/||T2|| : 0.0503 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 | 14 | | -0.011851 | | 3 2 | 1 1 | 7 | | 0.011851 | | 6 7 | 1 1 | 31 | | 0.030583 | | 7 6 | 1 1 | 24 | | -0.030583 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.924424 | | 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.327684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.010051 Printed all double excitations greater than 0.199747 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11962 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.034318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5731342292 15.5957757134 2 0.7760271511 21.1167729650 3 0.8338351641 22.6898090185 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.726873787299041 @@ 5 2 -198.523980865388495 @@ 5 3 -198.466172852337536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0496 % Double Excitation Contribution : 5.9504 % ||T1||/||T2|| : 3.9756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.923566 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129720 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.086067 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.086067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9405 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3923 % Double Excitation Contribution : 99.6077 % ||T1||/||T2|| : 0.0628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.039569 | | 3 7 | 1 1 | 63 | | -0.039569 | | 6 2 | 1 1 | 29 | | 0.017796 | | 7 3 | 1 1 | 36 | | -0.017796 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.689490 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.689490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.012527 Printed all double excitations greater than 0.199607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2026 % Double Excitation Contribution : 94.7974 % ||T1||/||T2|| : 0.2343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.195849 | | 5 1 | 1 2 | 15 | | -0.099639 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.660387 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.660387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.045619 Printed all double excitations greater than 0.194728 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.833835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574730 15.639200 2 0.790003 21.497075 3 0.845888 23.017785 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.845888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574640 15.636753 2 0.789215 21.475644 3 0.845209 22.999300 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.845209 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.574645 15.636883 2 0.789260 21.476858 3 0.845247 23.000347 Converged root to diff. -0.000038 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.454760786949379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1350 % Double Excitation Contribution : 5.8650 % ||T1||/||T2|| : 4.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.923254 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129884 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.083503 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.083503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.194046 Printed all double excitations greater than 0.048436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4669 % Double Excitation Contribution : 99.5331 % ||T1||/||T2|| : 0.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.043587 | | 3 7 | 1 1 | 63 | | -0.043587 | | 6 2 | 1 1 | 29 | | 0.018799 | | 7 3 | 1 1 | 36 | | -0.018799 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.688481 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.688481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.013666 Printed all double excitations greater than 0.199533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3671 % Double Excitation Contribution : 94.6329 % ||T1||/||T2|| : 0.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.200898 | | 5 1 | 1 2 | 15 | | -0.094775 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.659069 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.659069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.046334 Printed all double excitations greater than 0.194559 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= 0.789260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575056 15.648057 2 0.792864 21.574935 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= 0.792864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575028 15.647310 2 0.792636 21.568731 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= 0.792636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.575030 15.647352 2 0.792651 21.569125 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.507357228768882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1560 % Double Excitation Contribution : 5.8440 % ||T1||/||T2|| : 4.0139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.923172 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129909 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.082872 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.082872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.194068 Printed all double excitations greater than 0.048349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4881 % Double Excitation Contribution : 99.5119 % ||T1||/||T2|| : 0.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | 0.044661 | | 3 7 | 1 1 | 63 | | -0.044661 | | 6 2 | 1 1 | 29 | | 0.019081 | | 7 3 | 1 1 | 36 | | -0.019081 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.688205 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.688205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.013973 Printed all double excitations greater than 0.199511 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.575030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576487 15.687016 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.576487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.576479 15.686781 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.723529407145151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2327 % Double Excitation Contribution : 5.7673 % ||T1||/||T2|| : 4.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.922852 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129964 | | 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.080602 | | 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.080602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9389 Printed all single excitations greater than 0.194147 Printed all double excitations greater than 0.048030 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 23855 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.601814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944257769 8.0117329354 2 0.4627176347 12.5911873396 3 0.4655112027 12.6672041909 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.005582239594645 @@ 5 2 -198.837290381714155 @@ 5 3 -198.834496813743755 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3771 % Double Excitation Contribution (+/-): 0.1232 % / 0.4997 % ||T1||/||T2|| : 12.6310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.981233 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004032 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010279 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012445 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008845 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005885 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004190 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003478 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008934 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003520 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006939 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014484 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004450 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004102 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004102 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014503 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006306 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005280 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006565 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006565 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009895 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005638 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003473 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003473 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011330 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009923 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006131 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003251 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008934 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008003 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004733 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004767 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003933 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005729 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007085 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003304 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003821 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004767 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003933 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004049 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005729 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007085 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003304 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003821 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006865 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006865 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004361 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005419 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003808 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004805 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003587 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005419 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003808 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004805 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003587 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003821 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003427 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005834 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004390 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005973 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003558 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004883 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004582 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004565 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003422 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003372 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007930 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010171 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004390 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005973 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003558 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004883 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004582 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004565 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003422 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003372 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007930 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010171 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003329 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003329 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008693 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003161 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003161 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004807 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004321 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010301 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005162 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003626 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010384 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004508 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005529 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005846 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004147 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003329 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003329 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003161 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008693 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003161 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004807 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004321 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010301 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005162 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003626 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010384 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004508 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005529 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005846 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003157 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3641 % Double Excitation Contribution (+/-): 0.0975 % / 99.5384 % ||T1||/||T2|| : 0.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.035228 | | 3 7 | 1 1 | 63 | | 0.035228 | | 6 2 | 1 1 | 29 | | 0.019776 | | 7 3 | 1 1 | 36 | | -0.019776 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694223 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.012068 Printed all double excitations greater than 0.199636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7496 % Double Excitation Contribution (+/-): 0.0942 % / 99.1561 % ||T1||/||T2|| : 0.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.036176 | | 3 7 | 1 1 | 63 | | -0.036176 | | 5 1 | 1 1 | 1 | | -0.018049 | | 5 1 | 1 2 | 15 | | -0.057600 | | 6 2 | 1 1 | 29 | | 0.019466 | | 7 3 | 1 1 | 36 | | 0.019466 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692802 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.017316 Printed all double excitations greater than 0.199249 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294625 8.017154 2 0.465664 12.671372 3 0.468441 12.746917 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.468441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294622 8.017066 2 0.465603 12.669699 3 0.468380 12.745255 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.831628489078497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3790 % Double Excitation Contribution (+/-): 0.1230 % / 0.4980 % ||T1||/||T2|| : 12.6507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.981239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004031 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010262 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012423 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008841 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005882 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004186 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003477 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008927 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003516 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006924 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014473 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004443 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004100 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004100 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014460 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006294 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005281 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006552 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006552 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009885 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005630 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003468 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003468 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011317 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009919 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006128 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003250 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008927 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007991 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004727 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004755 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003928 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005716 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007069 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003298 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003815 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004755 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003928 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004045 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005716 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007069 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003298 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003815 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006861 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006861 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004360 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005421 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003803 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004804 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003591 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005421 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003803 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004804 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003591 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003430 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005833 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004380 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005968 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003557 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004886 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004586 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004563 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003421 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003371 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007918 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010159 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004380 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005968 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003557 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004886 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004586 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004563 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003421 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003371 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007918 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010159 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003328 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003328 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008673 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003160 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003160 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004800 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004318 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010275 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005151 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003624 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010210 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004471 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005516 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005841 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004144 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003328 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003328 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003160 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008673 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003160 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004800 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004318 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010275 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005151 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003624 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010210 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004471 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005516 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005841 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3703 % Double Excitation Contribution (+/-): 0.0973 % / 99.5324 % ||T1||/||T2|| : 0.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.035586 | | 3 7 | 1 1 | 63 | | 0.035586 | | 6 2 | 1 1 | 29 | | 0.019903 | | 7 3 | 1 1 | 36 | | -0.019903 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694185 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.012170 Printed all double excitations greater than 0.199629 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7472 % Double Excitation Contribution (+/-): 0.0940 % / 99.1588 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.036560 | | 3 7 | 1 1 | 63 | | -0.036560 | | 5 1 | 1 1 | 1 | | -0.018288 | | 5 1 | 1 2 | 15 | | -0.056766 | | 6 2 | 1 1 | 29 | | 0.019572 | | 7 3 | 1 1 | 36 | | 0.019572 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.692795 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.692795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.017289 Printed all double excitations greater than 0.199251 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= 0.465603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294625 8.017150 2 0.465662 12.671320 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.834345573746361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3790 % Double Excitation Contribution (+/-): 0.1230 % / 0.4980 % ||T1||/||T2|| : 12.6507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.981239 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004031 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010262 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012423 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008841 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005882 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004186 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003477 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008927 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003516 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006924 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014473 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004443 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004100 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004100 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014460 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006294 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005281 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006552 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006552 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009885 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005630 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003468 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003468 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011317 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009919 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006128 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003250 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008927 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007991 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004727 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004755 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003928 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005716 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007069 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003298 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003815 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004755 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003928 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004045 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005716 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007069 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003298 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003815 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006861 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005707 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006861 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004360 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005421 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003803 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004804 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003591 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005421 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003803 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004804 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003591 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003430 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005833 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004380 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005968 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003557 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004886 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004586 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004563 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003421 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003371 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007918 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010159 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004380 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005968 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003557 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004886 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004586 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004563 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003421 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003371 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007918 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010159 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003328 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003328 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008673 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003160 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003160 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004800 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004318 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010275 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005151 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003624 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010210 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004471 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005516 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005841 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004144 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003328 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003328 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003160 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008673 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003160 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004800 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004318 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010275 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005151 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003624 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010210 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004471 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005516 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005841 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.003152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3703 % Double Excitation Contribution (+/-): 0.0973 % / 99.5324 % ||T1||/||T2|| : 0.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 56 | | -0.035586 | | 3 7 | 1 1 | 63 | | 0.035586 | | 6 2 | 1 1 | 29 | | 0.019903 | | 7 3 | 1 1 | 36 | | -0.019903 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.694185 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.694185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.012170 Printed all double excitations greater than 0.199629 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294861 8.023565 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294860 8.023558 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.005147664206874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3808 % Double Excitation Contribution (+/-): 0.1227 % / 0.4964 % ||T1||/||T2|| : 12.6693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.981243 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004030 | | 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010240 | | 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.012395 | | 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008834 | | 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005878 | | 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004182 | | 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003476 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008916 | | 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003510 | | 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.006907 | | 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014457 | | 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004434 | | 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004097 | | 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004097 | | 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014404 | | 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006279 | | 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005280 | | 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006536 | | 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006536 | | 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.009872 | | 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005621 | | 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003462 | | 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003462 | | 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011299 | | 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009913 | | 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006125 | | 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003248 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008916 | | 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.007975 | | 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004722 | | 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004740 | | 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.003922 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005699 | | 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007051 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003292 | | 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003809 | | 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004740 | | 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.003922 | | 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004040 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005699 | | 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007051 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003292 | | 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003809 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003999 | | 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006859 | | 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005708 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003999 | | 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006859 | | 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.004358 | | 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005419 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003796 | | 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.004802 | | 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003595 | | 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005419 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003796 | | 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.004802 | | 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003595 | | 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.003820 | | 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003432 | | 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.005832 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004370 | | 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.005962 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003555 | | 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004889 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003710 | | 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004591 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004560 | | 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003419 | | 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003370 | | 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007903 | | 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010145 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004370 | | 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.005962 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003555 | | 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004889 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003710 | | 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004591 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004560 | | 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003419 | | 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003370 | | 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007903 | | 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010145 | | 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003327 | | 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003327 | | 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008644 | | 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003159 | | 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003159 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004793 | | 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004314 | | 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010241 | | 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005138 | | 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003623 | | 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.010141 | | 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004440 | | 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005501 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.005833 | | 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004140 | | 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003327 | | 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003327 | | 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003159 | | 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008644 | | 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003159 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004793 | | 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004314 | | 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010241 | | 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005138 | | 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003623 | | 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.010141 | | 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004440 | | 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005501 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.005833 | | 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003147 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.877094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3098985561 8.4327686761 2 0.7359672272 20.0266869855 3 0.8582662852 23.3546136409 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.990109460354091 @@ 6 2 -198.564040789245382 @@ 6 3 -198.441741731257167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0761 % Double Excitation Contribution : 17.9239 % ||T1||/||T2|| : 2.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.897028 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.376585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181192 Printed all double excitations greater than 0.084673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1904 % Double Excitation Contribution : 86.8096 % ||T1||/||T2|| : 0.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.084173 | | 5 2 | 1 1 | 15 | | 0.344030 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.889853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.072637 Printed all double excitations greater than 0.186343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3508 % Double Excitation Contribution : 6.6492 % ||T1||/||T2|| : 3.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.956649 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.141717 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066531 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061076 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056082 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.058162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193236 Printed all double excitations greater than 0.051572 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309976 8.434868 2 0.736509 20.041436 3 0.858253 23.354243 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.441755346414539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1116 % Double Excitation Contribution : 17.8884 % ||T1||/||T2|| : 2.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.897226 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.376135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181231 Printed all double excitations greater than 0.084589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1772 % Double Excitation Contribution : 86.8228 % ||T1||/||T2|| : 0.3896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.084271 | | 5 2 | 1 1 | 15 | | 0.343805 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.889887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.072601 Printed all double excitations greater than 0.186358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3603 % Double Excitation Contribution : 6.6397 % ||T1||/||T2|| : 3.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.956705 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.141571 | | 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066446 | | 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061022 | | 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.056023 | | 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.058120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193246 Printed all double excitations greater than 0.051535 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= 0.736509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310453 8.447846 2 0.739905 20.133827 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= 0.739905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310440 8.447511 2 0.739812 20.131302 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.560196266850255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3287 % Double Excitation Contribution : 17.6713 % ||T1||/||T2|| : 2.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.898432 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.373417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181470 Printed all double excitations greater than 0.084075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1019 % Double Excitation Contribution : 86.8981 % ||T1||/||T2|| : 0.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.085199 | | 5 2 | 1 1 | 15 | | 0.342379 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.890053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.072393 Printed all double excitations greater than 0.186438 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311971 8.489151 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311966 8.489021 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.988042224061275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9955 % Double Excitation Contribution : 17.0045 % ||T1||/||T2|| : 2.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.902126 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.364931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.182204 Printed all double excitations greater than 0.082473 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.836760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2880408039 7.8379889824 2 0.6571933675 17.8831412232 3 0.8354300401 22.7332078025 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.011967212576877 @@ 6 2 -198.642814648956460 @@ 6 3 -198.464577976324648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5627 % Double Excitation Contribution (+/-): 0.1685 % / 3.2687 % ||T1||/||T2|| : 5.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.970896 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8739 % Double Excitation Contribution (+/-): 2.1513 % / 72.9747 % ||T1||/||T2|| : 0.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.150997 | | 5 2 | 1 1 | 15 | | 0.455853 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.818918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099748 Printed all double excitations greater than 0.173351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.5850 % / 1.5536 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.970337 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069314 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.030079 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.053475 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.835430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288042 7.838020 2 0.657233 17.884230 3 0.835425 22.733062 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.464583322305458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5632 % Double Excitation Contribution (+/-): 0.1686 % / 3.2683 % ||T1||/||T2|| : 5.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.970898 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.155295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8734 % Double Excitation Contribution (+/-): 2.1513 % / 72.9753 % ||T1||/||T2|| : 0.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.150997 | | 5 2 | 1 1 | 15 | | 0.455847 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.818921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099746 Printed all double excitations greater than 0.173351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8614 % Double Excitation Contribution (+/-): 0.5850 % / 1.5536 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 39 | | 0.970337 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.069314 | | 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.030080 | | 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.053475 | | 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029248 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= 0.657233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288508 7.850698 2 0.662533 18.028428 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= 0.662533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288499 7.850464 2 0.662382 18.024338 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= 0.662382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288499 7.850467 2 0.662386 18.024450 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.637621633276382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6332 % Double Excitation Contribution (+/-): 0.1683 % / 3.1985 % ||T1||/||T2|| : 5.3574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.971285 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.153208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7476 % Double Excitation Contribution (+/-): 2.1549 % / 73.0975 % ||T1||/||T2|| : 0.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 40 | | -0.153570 | | 5 2 | 1 1 | 15 | | 0.453320 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.819244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.099494 Printed all double excitations greater than 0.173496 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289389 7.874677 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289389 7.874686 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.010618607884908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7583 % Double Excitation Contribution (+/-): 0.1682 % / 3.0735 % ||T1||/||T2|| : 5.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 15 | | 0.971973 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.149398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036009 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11448 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.877094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3098985561 8.4327686761 2 0.7359672272 20.0266869855 3 0.8582662852 23.3546136409 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.990109460354091 @@ 7 2 -198.564040789245411 @@ 7 3 -198.441741731257167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0761 % Double Excitation Contribution : 17.9239 % ||T1||/||T2|| : 2.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.897028 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.376585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181192 Printed all double excitations greater than 0.084673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1904 % Double Excitation Contribution : 86.8096 % ||T1||/||T2|| : 0.3898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.084173 | | 5 3 | 1 1 | 18 | | 0.344030 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.889853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.072637 Printed all double excitations greater than 0.186343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3508 % Double Excitation Contribution : 6.6492 % ||T1||/||T2|| : 3.7469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.956649 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.141717 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066531 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061076 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056082 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.058162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193236 Printed all double excitations greater than 0.051572 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.858266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309976 8.434868 2 0.736509 20.041436 3 0.858253 23.354243 Converged root to diff. 0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.441755346414539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1116 % Double Excitation Contribution : 17.8884 % ||T1||/||T2|| : 2.1425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.897226 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.376135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181231 Printed all double excitations greater than 0.084589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1772 % Double Excitation Contribution : 86.8228 % ||T1||/||T2|| : 0.3896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.084271 | | 5 3 | 1 1 | 18 | | 0.343805 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.889887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.072601 Printed all double excitations greater than 0.186358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3603 % Double Excitation Contribution : 6.6397 % ||T1||/||T2|| : 3.7498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.956705 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.141571 | | 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066446 | | 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061022 | | 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.056023 | | 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.058120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193246 Printed all double excitations greater than 0.051535 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= 0.736509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310453 8.447846 2 0.739905 20.133827 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= 0.739905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310440 8.447511 2 0.739812 20.131302 Converged root to diff. 0.000093 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.560196266850255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3287 % Double Excitation Contribution : 17.6713 % ||T1||/||T2|| : 2.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.898432 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.373417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.181470 Printed all double excitations greater than 0.084075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1019 % Double Excitation Contribution : 86.8981 % ||T1||/||T2|| : 0.3883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.085199 | | 5 3 | 1 1 | 18 | | 0.342379 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.890053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.072393 Printed all double excitations greater than 0.186438 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310440 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311971 8.489151 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311966 8.489021 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.988042224061275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9955 % Double Excitation Contribution : 17.0045 % ||T1||/||T2|| : 2.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.902126 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.364931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.182204 Printed all double excitations greater than 0.082473 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22842 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.836760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2880408039 7.8379889824 2 0.6571933675 17.8831412232 3 0.8354300401 22.7332078025 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.011967212576906 @@ 7 2 -198.642814648956460 @@ 7 3 -198.464577976324648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5627 % Double Excitation Contribution (+/-): 0.1685 % / 3.2687 % ||T1||/||T2|| : 5.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.970896 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8739 % Double Excitation Contribution (+/-): 2.1513 % / 72.9747 % ||T1||/||T2|| : 0.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.150997 | | 5 3 | 1 1 | 18 | | 0.455853 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.818918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099748 Printed all double excitations greater than 0.173351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8615 % Double Excitation Contribution (+/-): 0.5850 % / 1.5536 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.970337 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069314 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.030079 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.053475 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029247 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.835430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288042 7.838020 2 0.657233 17.884230 3 0.835425 22.733062 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.464583322305458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5632 % Double Excitation Contribution (+/-): 0.1686 % / 3.2683 % ||T1||/||T2|| : 5.3006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.970898 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.155295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.196533 Printed all double excitations greater than 0.037077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8734 % Double Excitation Contribution (+/-): 2.1513 % / 72.9753 % ||T1||/||T2|| : 0.5754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.150997 | | 5 3 | 1 1 | 18 | | 0.455847 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.818921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.099746 Printed all double excitations greater than 0.173351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8614 % Double Excitation Contribution (+/-): 0.5850 % / 1.5536 % ||T1||/||T2|| : 6.7647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 42 | | 0.970337 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.069314 | | 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.030080 | | 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.053475 | | 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197850 Printed all double excitations greater than 0.029248 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= 0.657233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288508 7.850698 2 0.662533 18.028428 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= 0.662533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288499 7.850464 2 0.662382 18.024338 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= 0.662382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288499 7.850467 2 0.662386 18.024450 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.637621633276382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6332 % Double Excitation Contribution (+/-): 0.1683 % / 3.1985 % ||T1||/||T2|| : 5.3574 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.971285 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.153208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.196604 Printed all double excitations greater than 0.036698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.7476 % Double Excitation Contribution (+/-): 2.1549 % / 73.0975 % ||T1||/||T2|| : 0.5735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 43 | | -0.153570 | | 5 3 | 1 1 | 18 | | 0.453320 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.819244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.099494 Printed all double excitations greater than 0.173496 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289389 7.874677 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289389 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289389 7.874686 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.010618607884908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7583 % Double Excitation Contribution (+/-): 0.1682 % / 3.0735 % ||T1||/||T2|| : 5.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 18 | | 0.971973 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.149398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036009 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 10938 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.982235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4502285841 12.2513429839 2 0.7798451490 21.2206659737 3 0.9810792444 26.6965242603 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.849779432364159 @@ 8 2 -198.520162867452910 @@ 8 3 -198.318928772034212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0838 % Double Excitation Contribution : 99.9162 % ||T1||/||T2|| : 0.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.016652 | | 3 6 | 1 1 | 24 | | -0.016652 | | 6 3 | 1 1 | 14 | | -0.009843 | | 7 2 | 1 1 | 7 | | 0.009843 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695593 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.005788 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4121 % Double Excitation Contribution : 99.5879 % ||T1||/||T2|| : 0.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.040670 | | 3 6 | 1 1 | 24 | | -0.040670 | | 6 3 | 1 1 | 14 | | -0.018074 | | 7 2 | 1 1 | 7 | | -0.018074 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.689202 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.689202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.012839 Printed all double excitations greater than 0.199587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3300 % Double Excitation Contribution : 5.6700 % ||T1||/||T2|| : 4.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.680748 | | 3 6 | 1 1 | 24 | | 0.680748 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.101574 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.101574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194247 Printed all double excitations greater than 0.047623 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.981079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.450258 12.252157 2 0.779928 21.222933 3 0.981077 26.696468 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.318930848503157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0838 % Double Excitation Contribution : 99.9162 % ||T1||/||T2|| : 0.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.016654 | | 3 6 | 1 1 | 24 | | -0.016654 | | 6 3 | 1 1 | 14 | | -0.009843 | | 7 2 | 1 1 | 7 | | 0.009843 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695593 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.005789 Printed all double excitations greater than 0.199916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4121 % Double Excitation Contribution : 99.5879 % ||T1||/||T2|| : 0.0643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.040670 | | 3 6 | 1 1 | 24 | | -0.040670 | | 6 3 | 1 1 | 14 | | -0.018074 | | 7 2 | 1 1 | 7 | | -0.018074 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.689202 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.689202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.012839 Printed all double excitations greater than 0.199587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3300 % Double Excitation Contribution : 5.6700 % ||T1||/||T2|| : 4.0788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.680748 | | 3 6 | 1 1 | 24 | | 0.680748 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.101574 | | 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.101574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194247 Printed all double excitations greater than 0.047623 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= 0.779928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455256 12.388141 2 0.793453 21.590955 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= 0.793453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454932 12.379335 2 0.792599 21.567718 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= 0.792599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454953 12.379892 2 0.792653 21.569194 Converged root to diff. -0.000054 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.507354697456719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0863 % Double Excitation Contribution : 99.9137 % ||T1||/||T2|| : 0.0294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.016964 | | 3 6 | 1 1 | 24 | | -0.016964 | | 6 3 | 1 1 | 14 | | -0.009942 | | 7 2 | 1 1 | 7 | | 0.009942 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695546 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.005875 Printed all double excitations greater than 0.199914 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4884 % Double Excitation Contribution : 99.5116 % ||T1||/||T2|| : 0.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.044684 | | 3 6 | 1 1 | 24 | | -0.044684 | | 6 3 | 1 1 | 14 | | -0.019070 | | 7 2 | 1 1 | 7 | | -0.019070 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.688213 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.688213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.013977 Printed all double excitations greater than 0.199511 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462558 12.586857 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462397 12.582470 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462401 12.582563 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.837607309757544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0903 % Double Excitation Contribution : 99.9097 % ||T1||/||T2|| : 0.0301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.017449 | | 3 6 | 1 1 | 24 | | -0.017449 | | 6 3 | 1 1 | 14 | | -0.010102 | | 7 2 | 1 1 | 7 | | 0.010102 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.695480 | | 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.695480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.006010 Printed all double excitations greater than 0.199910 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 21839 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.956769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4543025920 12.3622023771 2 0.6910465536 18.8043332759 3 0.9560225938 26.0146981137 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.845705424501688 @@ 8 2 -198.608961462889937 @@ 8 3 -198.343985422638241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3456 % Double Excitation Contribution (+/-): 0.0982 % / 99.5562 % ||T1||/||T2|| : 0.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.034100 | | 3 6 | 1 1 | 24 | | -0.034100 | | 6 3 | 1 1 | 14 | | 0.019440 | | 7 2 | 1 1 | 7 | | 0.019440 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694348 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.011758 Printed all double excitations greater than 0.199654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8435 % Double Excitation Contribution (+/-): 0.1151 % / 99.0414 % ||T1||/||T2|| : 0.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.055505 | | 3 6 | 1 1 | 24 | | 0.055505 | | 6 3 | 1 1 | 14 | | -0.029307 | | 7 2 | 1 1 | 7 | | 0.029307 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.687976 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.687976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.018369 Printed all double excitations greater than 0.199155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1466 % Double Excitation Contribution (+/-): 0.4996 % / 1.3538 % ||T1||/||T2|| : 7.2771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.688670 | | 3 6 | 1 1 | 24 | | 0.688670 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050082 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.050082 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.037686 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.037686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027228 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= 0.956023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454321 12.362717 2 0.691101 18.805824 3 0.956020 26.014634 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.343987784800845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3456 % Double Excitation Contribution (+/-): 0.0982 % / 99.5561 % ||T1||/||T2|| : 0.0589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.034103 | | 3 6 | 1 1 | 24 | | -0.034103 | | 6 3 | 1 1 | 14 | | 0.019440 | | 7 2 | 1 1 | 7 | | 0.019440 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694348 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.011758 Printed all double excitations greater than 0.199654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8435 % Double Excitation Contribution (+/-): 0.1151 % / 99.0414 % ||T1||/||T2|| : 0.0922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.055505 | | 3 6 | 1 1 | 24 | | 0.055505 | | 6 3 | 1 1 | 14 | | -0.029307 | | 7 2 | 1 1 | 7 | | 0.029307 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.687976 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.687976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.018369 Printed all double excitations greater than 0.199155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1466 % Double Excitation Contribution (+/-): 0.4996 % / 1.3538 % ||T1||/||T2|| : 7.2771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | 0.688670 | | 3 6 | 1 1 | 24 | | 0.688670 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.050082 | | 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.050082 | | 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.037686 | | 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.037686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027228 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= 0.691101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460707 12.536466 2 0.709068 19.294727 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= 0.709068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460294 12.525236 2 0.707946 19.264181 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= 0.707946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460320 12.525936 2 0.708015 19.266080 Converged root to diff. -0.000070 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.591992572554460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3590 % Double Excitation Contribution (+/-): 0.0977 % / 99.5433 % ||T1||/||T2|| : 0.0600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.034920 | | 3 6 | 1 1 | 24 | | -0.034920 | | 6 3 | 1 1 | 14 | | 0.019683 | | 7 2 | 1 1 | 7 | | 0.019683 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694257 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.011983 Printed all double excitations greater than 0.199641 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0036 % Double Excitation Contribution (+/-): 0.1150 % / 98.8814 % ||T1||/||T2|| : 0.1007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.061337 | | 3 6 | 1 1 | 24 | | 0.061337 | | 6 3 | 1 1 | 14 | | -0.031154 | | 7 2 | 1 1 | 7 | | 0.031154 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.686494 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.686494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.020036 Printed all double excitations greater than 0.198994 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465774 12.674348 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465659 12.671238 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465662 12.671303 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.834346180084850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3706 % Double Excitation Contribution (+/-): 0.0973 % / 99.5321 % ||T1||/||T2|| : 0.0610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 31 | | -0.035609 | | 3 6 | 1 1 | 24 | | -0.035609 | | 6 3 | 1 1 | 14 | | 0.019904 | | 7 2 | 1 1 | 7 | | 0.019904 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.694183 | | 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.694183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.012175 Printed all double excitations greater than 0.199629 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7569237582 Total MP2 energy: -199.2784865165 Total CC2 energy: -199.2855733484 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 1.0008355 | 27.23412 | 219658.005 | 92.14 | | ^1Ag | 2 | 1.0953528 | 29.80607 | 240402.149 | 96.12 | | ^1Ag | 3 | 1.1079495 | 30.14884 | 243166.816 | 97.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9121691 | 24.82138 | 200197.965 | 98.76 | | ^3Ag | 2 | 1.0100407 | 27.48461 | 221678.318 | 99.26 | | ^3Ag | 3 | 1.0657068 | 28.99936 | 233895.601 | 99.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1967562 | 5.35401 | 43182.988 | 95.90 | | ^1B3u | 2 | 0.9294686 | 25.29213 | 203994.781 | 94.43 | | ^1B3u | 3 | 0.9944608 | 27.06065 | 218258.914 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1479007 | 4.02458 | 32460.446 | 98.84 | | ^3B3u | 2 | 0.9054433 | 24.63836 | 198721.826 | 98.44 | | ^3B3u | 3 | 0.9714345 | 26.43408 | 213205.224 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1967562 | 5.35401 | 43182.988 | 95.90 | | ^1B2u | 2 | 0.9294686 | 25.29213 | 203994.781 | 94.43 | | ^1B2u | 3 | 0.9944608 | 27.06065 | 218258.914 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1479007 | 4.02458 | 32460.446 | 98.84 | | ^3B2u | 2 | 0.9054433 | 24.63836 | 198721.826 | 98.44 | | ^3B2u | 3 | 0.9714345 | 26.43408 | 213205.224 | 96.87 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1026431 | 30.00445 | 242002.195 | 97.26 | | ^1B1g | 2 | 1.1079491 | 30.14883 | 243166.714 | 96.80 | | ^1B1g | 3 | 1.1218297 | 30.52654 | 246213.167 | 91.80 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0657054 | 28.99932 | 233895.303 | 99.13 | | ^3B1g | 2 | 1.1031979 | 30.01954 | 242123.944 | 98.98 | | ^3B1g | 3 | 1.1213232 | 30.51276 | 246102.002 | 96.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5909807 | 16.08140 | 129705.273 | 96.90 | | ^1B1u | 2 | 0.9729534 | 26.47541 | 213538.582 | 95.30 | | ^1B1u | 3 | 1.0419499 | 28.35290 | 228681.579 | 93.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3043343 | 8.28136 | 66793.650 | 99.52 | | ^3B1u | 2 | 0.9120287 | 24.81756 | 200167.159 | 98.69 | | ^3B1u | 3 | 0.9489473 | 25.82217 | 208269.861 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3400056 | 9.25202 | 74622.607 | 94.50 | | ^1B2g | 2 | 0.8472853 | 23.05580 | 185957.620 | 94.92 | | ^1B2g | 3 | 1.0612480 | 28.87803 | 232917.015 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3022600 | 8.22491 | 66338.406 | 98.63 | | ^3B2g | 2 | 0.8267830 | 22.49791 | 181457.897 | 98.19 | | ^3B2g | 3 | 1.0452521 | 28.44276 | 229406.320 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3400056 | 9.25202 | 74622.607 | 94.50 | | ^1B3g | 2 | 0.8472853 | 23.05580 | 185957.620 | 94.92 | | ^1B3g | 3 | 1.0612480 | 28.87803 | 232917.015 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3022600 | 8.22491 | 66338.406 | 98.63 | | ^3B3g | 2 | 0.8267830 | 22.49791 | 181457.897 | 98.19 | | ^3B3g | 3 | 1.0452521 | 28.44276 | 229406.320 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.9719147 | 26.44714 | 213310.609 | 95.50 | | ^1Au | 2 | 0.9729547 | 26.47545 | 213538.882 | 95.30 | | ^1Au | 3 | 1.2546886 | 34.14181 | 275372.307 | 93.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.9489478 | 25.82218 | 208269.976 | 98.36 | | ^3Au | 2 | 0.9724429 | 26.46152 | 213426.535 | 98.14 | | ^3Au | 3 | 1.2401043 | 33.74495 | 272171.428 | 97.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.2847378262 2 ^1Ag -198.1902205536 3 ^1Ag -198.1776238025 1 ^3Ag -198.3734042964 2 ^3Ag -198.2755326036 3 ^3Ag -198.2198665661 1 ^1B3u -199.0888171765 2 ^1B3u -198.3561047298 3 ^1B3u -198.2911125531 1 ^3B3u -199.1376726723 2 ^3B3u -198.3801300771 3 ^3B3u -198.3141388599 1 ^1B2u -199.0888171765 2 ^1B2u -198.3561047298 3 ^1B2u -198.2911125531 1 ^3B2u -199.1376726723 2 ^3B2u -198.3801300771 3 ^3B2u -198.3141388599 1 ^1B1g -198.1829302062 2 ^1B1g -198.1776242666 3 ^1B1g -198.1637436063 1 ^3B1g -198.2198679261 2 ^3B1g -198.1823754753 3 ^3B1g -198.1642501092 1 ^1B1u -198.6945926338 2 ^1B1u -198.3126199699 3 ^1B1u -198.2436233990 1 ^3B1u -198.9812390854 2 ^3B1u -198.3735446569 3 ^3B1u -198.3366260278 1 ^1B2g -198.9455677294 2 ^1B2g -198.4382880825 3 ^1B2g -198.2243253337 1 ^3B2g -198.9833133300 2 ^3B2g -198.4587903275 3 ^3B2g -198.2403212348 1 ^1B3g -198.9455677294 2 ^1B3g -198.4382880825 3 ^1B3g -198.2243253337 1 ^3B3g -198.9833133300 2 ^3B3g -198.4587903275 3 ^3B3g -198.2403212348 1 ^1Au -198.3136586920 2 ^1Au -198.3126186037 3 ^1Au -198.0308847884 1 ^3Au -198.3366255081 2 ^3Au -198.3131304930 3 ^3Au -198.0454690656 Total SCF energy: -198.7569237582 Total RSTAR energy: -199.2855733484 Total CCSD energy: -199.2822904125 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5514001 | 15.00436 | 121018.336 | 0.22 | | ^1Ag | 2 | 0.5589044 | 15.20856 | 122665.332 | 0.68 | | ^1Ag | 3 | 0.9235421 | 25.13086 | 202694.049 | 69.44 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.9003284 | 24.49918 | 197599.241 | 98.21 | | ^3Ag | 2 | 1.0033786 | 27.30332 | 220216.150 | 99.06 | | ^3Ag | 3 | 1.0607321 | 28.86399 | 232803.793 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1928782 | 5.24848 | 42331.869 | 94.08 | | ^1B3u | 2 | 0.9388591 | 25.54765 | 206055.743 | 94.17 | | ^1B3u | 3 | 0.9999158 | 27.20909 | 219456.158 | 11.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1445844 | 3.93434 | 31732.606 | 98.61 | | ^3B3u | 2 | 0.9081790 | 24.71281 | 199322.240 | 98.46 | | ^3B3u | 3 | 0.9465707 | 25.75750 | 207748.259 | 24.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1928782 | 5.24848 | 42331.869 | 94.08 | | ^1B2u | 2 | 0.9388591 | 25.54765 | 206055.743 | 94.17 | | ^1B2u | 3 | 0.9999158 | 27.20909 | 219456.158 | 11.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1445844 | 3.93434 | 31732.606 | 98.61 | | ^3B2u | 2 | 0.9081790 | 24.71281 | 199322.240 | 98.46 | | ^3B2u | 3 | 0.9465707 | 25.75750 | 207748.259 | 24.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5514011 | 15.00439 | 121018.558 | 0.11 | | ^1B1g | 2 | 1.0809970 | 29.41542 | 237251.410 | 38.59 | | ^1B1g | 3 | 1.0984998 | 29.89170 | 241092.840 | 96.59 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5374723 | 14.62537 | 117961.539 | 0.44 | | ^3B1g | 2 | 1.0127587 | 27.55857 | 222274.832 | 16.81 | | ^3B1g | 3 | 1.0607334 | 28.86402 | 232804.076 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5876442 | 15.99061 | 128973.001 | 95.32 | | ^1B1u | 2 | 0.9805009 | 26.68079 | 215195.071 | 92.75 | | ^1B1u | 3 | 1.0343178 | 28.14522 | 227006.512 | 48.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2910869 | 7.92088 | 63886.191 | 99.44 | | ^3B1u | 2 | 0.5995076 | 16.31343 | 131576.706 | 0.70 | | ^3B1u | 3 | 0.6018137 | 16.37618 | 132082.832 | 0.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3233087 | 8.79768 | 70958.050 | 88.99 | | ^1B2g | 2 | 0.8594038 | 23.38557 | 188617.322 | 92.74 | | ^1B2g | 3 | 0.8770940 | 23.86694 | 192499.887 | 10.42 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2948385 | 8.02296 | 64709.572 | 97.92 | | ^3B2g | 2 | 0.8048400 | 21.90081 | 176641.961 | 24.06 | | ^3B2g | 3 | 0.8367598 | 22.76939 | 183647.543 | 97.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3233087 | 8.79768 | 70958.050 | 88.99 | | ^1B3g | 2 | 0.8594038 | 23.38557 | 188617.322 | 92.74 | | ^1B3g | 3 | 0.8770940 | 23.86694 | 192499.887 | 10.42 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2948385 | 8.02296 | 64709.572 | 97.92 | | ^3B3g | 2 | 0.8048400 | 21.90081 | 176641.961 | 24.06 | | ^3B3g | 3 | 0.8367598 | 22.76939 | 183647.543 | 97.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5965167 | 16.23204 | 130920.273 | 0.17 | | ^1Au | 2 | 0.9804997 | 26.68075 | 215194.803 | 92.75 | | ^1Au | 3 | 0.9822355 | 26.72799 | 215575.764 | 95.76 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5995074 | 16.31343 | 131576.674 | 0.70 | | ^3Au | 2 | 0.9481199 | 25.79965 | 208088.255 | 47.37 | | ^3Au | 3 | 0.9567691 | 26.03501 | 209986.542 | 98.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7308902973 2 ^1Ag -198.7233860297 3 ^1Ag -198.3587483622 1 ^3Ag -198.3819620154 2 ^3Ag -198.2789117959 3 ^3Ag -198.2215582747 1 ^1B3u -199.0894122231 2 ^1B3u -198.3434313597 3 ^1B3u -198.2823745755 1 ^3B3u -199.1377060202 2 ^3B3u -198.3741114568 3 ^3B3u -198.3357196893 1 ^1B2u -199.0894122231 2 ^1B2u -198.3434313597 3 ^1B2u -198.2823745755 1 ^3B2u -199.1377060202 2 ^3B2u -198.3741114568 3 ^3B2u -198.3357196893 1 ^1B1g -198.7308892846 2 ^1B1g -198.2012934409 3 ^1B1g -198.1837905954 1 ^3B1g -198.7448180903 2 ^3B1g -198.2695317500 3 ^3B1g -198.2215569834 1 ^1B1u -198.6946461757 2 ^1B1u -198.3017895154 3 ^1B1u -198.2479726294 1 ^3B1u -198.9912035056 2 ^3B1u -198.6827828216 3 ^3B1u -198.6804767432 1 ^1B2g -198.9589817427 2 ^1B2g -198.4228866527 3 ^1B2g -198.4051963828 1 ^3B2g -198.9874519060 2 ^3B2g -198.4774504093 3 ^3B2g -198.4455306320 1 ^1B3g -198.9589817427 2 ^1B3g -198.4228866527 3 ^1B3g -198.4051963828 1 ^3B3g -198.9874519060 2 ^3B3g -198.4774504093 3 ^3B3g -198.4455306320 1 ^1Au -198.6857737537 2 ^1Au -198.3017907362 3 ^1Au -198.3000549487 1 ^3Au -198.6827829692 2 ^3Au -198.3341705529 3 ^3Au -198.3255213215 Total SCF energy: -198.7569237582 Total RSTAR energy: -199.2822904125 Total CC3 energy: -199.3000080165 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4069706 | 11.07423 | 89319.727 | 0.13 | | ^1Ag | 2 | 0.4198017 | 11.42339 | 92135.820 | 0.41 | | ^1Ag | 3 | 0.8283613 | 22.54086 | 181804.289 | 36.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8967833 | 24.40271 | 196821.173 | 97.67 | | ^3Ag | 2 | 1.0025947 | 27.28199 | 220044.101 | 98.71 | | ^3Ag | 3 | 1.0593248 | 28.82569 | 232494.909 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1904688 | 5.18292 | 41803.060 | 92.31 | | ^1B3u | 2 | 0.8540894 | 23.24095 | 187450.954 | 4.87 | | ^1B3u | 3 | 0.9356896 | 25.46141 | 205360.121 | 92.25 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1443294 | 3.92740 | 31676.648 | 98.27 | | ^3B3u | 2 | 0.8019506 | 21.82219 | 176007.816 | 10.36 | | ^3B3u | 3 | 0.9046795 | 24.61758 | 198554.192 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1904688 | 5.18292 | 41803.060 | 92.31 | | ^1B2u | 2 | 0.8540894 | 23.24095 | 187450.954 | 4.87 | | ^1B2u | 3 | 0.9356896 | 25.46141 | 205360.121 | 92.25 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1443294 | 3.92740 | 31676.648 | 98.27 | | ^3B2u | 2 | 0.8019506 | 21.82219 | 176007.816 | 10.36 | | ^3B2u | 3 | 0.9046795 | 24.61758 | 198554.192 | 97.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4069698 | 11.07421 | 89319.543 | 0.07 | | ^1B1g | 2 | 0.8554943 | 23.27918 | 187759.297 | 0.41 | | ^1B1g | 3 | 1.0972268 | 29.85706 | 240813.439 | 93.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3874869 | 10.54405 | 85043.535 | 0.25 | | ^3B1g | 2 | 0.7859492 | 21.38677 | 172495.913 | 1.07 | | ^3B1g | 3 | 1.0593248 | 28.82569 | 232494.908 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5764786 | 15.68678 | 126522.429 | 94.23 | | ^1B1u | 2 | 0.7926508 | 21.56913 | 173966.738 | 0.49 | | ^1B1u | 3 | 0.8452472 | 23.00035 | 185510.322 | 5.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2948604 | 8.02356 | 64714.367 | 99.38 | | ^3B1u | 2 | 0.4656624 | 12.67132 | 102201.092 | 0.37 | | ^3B1u | 3 | 0.4683795 | 12.74526 | 102797.423 | 0.75 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3119658 | 8.48902 | 68468.577 | 83.00 | | ^1B2g | 2 | 0.7398117 | 20.13130 | 162369.910 | 13.10 | | ^1B2g | 3 | 0.8582527 | 23.35424 | 188364.687 | 93.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2893894 | 7.87469 | 63513.633 | 96.76 | | ^3B2g | 2 | 0.6623864 | 18.02445 | 145377.006 | 24.75 | | ^3B2g | 3 | 0.8354247 | 22.73306 | 183354.525 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3119658 | 8.48902 | 68468.577 | 83.00 | | ^1B3g | 2 | 0.7398117 | 20.13130 | 162369.910 | 13.10 | | ^1B3g | 3 | 0.8582527 | 23.35424 | 188364.687 | 93.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2893894 | 7.87469 | 63513.633 | 96.76 | | ^3B3g | 2 | 0.6623864 | 18.02445 | 145377.006 | 24.75 | | ^3B3g | 3 | 0.8354247 | 22.73306 | 183354.525 | 97.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4624007 | 12.58256 | 101485.224 | 0.09 | | ^1Au | 2 | 0.7926533 | 21.56919 | 173967.293 | 0.49 | | ^1Au | 3 | 0.9810772 | 26.69647 | 215321.548 | 94.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4656618 | 12.67130 | 102200.959 | 0.37 | | ^3Au | 2 | 0.7080154 | 19.26608 | 155391.427 | 1.00 | | ^3Au | 3 | 0.9560202 | 26.01463 | 209822.186 | 98.15 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8930373921 2 ^1Ag -198.8802063283 3 ^1Ag -198.4716467190 1 ^3Ag -198.4032247610 2 ^3Ag -198.2974133139 3 ^3Ag -198.2406832588 1 ^1B3u -199.1095392567 2 ^1B3u -198.4459186169 3 ^1B3u -198.3643184487 1 ^3B3u -199.1556785894 2 ^3B3u -198.4980573920 3 ^3B3u -198.3953285429 1 ^1B2u -199.1095392567 2 ^1B2u -198.4459186169 3 ^1B2u -198.3643184487 1 ^3B2u -199.1556785894 2 ^3B2u -198.4980573920 3 ^3B2u -198.3953285429 1 ^1B1g -198.8930382305 2 ^1B1g -198.4445137034 3 ^1B1g -198.2027812468 1 ^3B1g -198.9125211548 2 ^3B1g -198.5140587987 3 ^3B1g -198.2406832607 1 ^1B1u -198.7235294071 2 ^1B1u -198.5073572288 3 ^1B1u -198.4547607869 1 ^3B1u -199.0051476642 2 ^3B1u -198.8343455737 3 ^3B1u -198.8316284891 1 ^1B2g -198.9880422241 2 ^1B2g -198.5601962669 3 ^1B2g -198.4417553464 1 ^3B2g -199.0106186079 2 ^3B2g -198.6376216333 3 ^3B2g -198.4645833223 1 ^1B3g -198.9880422241 2 ^1B3g -198.5601962669 3 ^1B3g -198.4417553464 1 ^3B3g -199.0106186079 2 ^3B3g -198.6376216333 3 ^3B3g -198.4645833223 1 ^1Au -198.8376073098 2 ^1Au -198.5073546975 3 ^1Au -198.3189308485 1 ^3Au -198.8343461801 2 ^3Au -198.5919925726 3 ^3Au -198.3439877848 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 10191.202 2877.143 Date and time (Linux) : Wed Oct 9 12:41:37 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 49 minutes 52 seconds Total wall time used in DALTON: 47 minutes 57 seconds Date and time (Linux) : Wed Oct 9 12:41:37 2019 Host name : nazare086.cluster