************************************************************************ *************** 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 08:25:51 2019 Host name : nazare079.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.400 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" 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 ---------------------------- 7 : 0.00000000 0.00000000 0.70000000 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 --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- 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 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.740848 0.000000 Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.740848 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.842835 0.000000 1.000000 0.000000 IC 3.842835 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 131512.03 MHz ( 4.386769 cm-1) @ Nuclear repulsion energy : 35.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 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: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 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 -15.872666 -1.439216 -0.347950 Huckel EHT eigenvalues for symmetry : 2 -0.730317 Huckel EHT eigenvalues for symmetry : 3 -0.730317 Huckel EHT eigenvalues for symmetry : 5 -15.739831 -0.777219 -0.100718 Huckel EHT eigenvalues for symmetry : 6 -0.287083 Huckel EHT eigenvalues for symmetry : 7 -0.287083 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare079.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 14 @ 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 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 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 -107.262865358 4.11D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.973733 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.976032280 8.42D-01 -7.13D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.940485 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.006242773 1.57D-01 -3.02D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950665 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.008230839 2.44D-02 -1.99D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950823 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.008288835 2.46D-03 -5.80D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950894 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.008289526 2.81D-04 -6.91D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950897 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.008289533 1.49D-05 -7.71D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.950898 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.008289533 5.45D-07 -1.53D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 8 iterations ! @ Converged SCF energy, gradient: -108.008289533457 5.45D-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 : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.65442868 -1.67820284 -0.64565572 0.72333389 0.88116573 1.68491468 2.92664094 3.83494146 2 B3u -0.83300527 0.72725871 2.38496280 3 B2u -0.83300527 0.72725871 2.38496280 4 B1g 1.68491468 5 B1u -15.59151555 -0.64021143 0.62866736 1.55510092 2.27633598 2.60190994 4.72602132 6.26781790 6 B2g 0.39737260 1.20160069 3.58181334 7 B3g 0.39737260 1.20160069 3.58181334 8 Au 2.60190994 E(LUMO) : 0.39737260 au (symmetry 6) - E(HOMO) : -0.64021143 au (symmetry 5) ------------------------------------------ gap : 1.03758403 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.026 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.008289533457 @ Nuclear repulsion: 35.000000000000 @ Electronic energy: -143.008289533457 @ Final gradient norm: 0.000000544729 Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare079.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 N :s 0.7023 -0.1037 0.0459 -0.1314 -0.2871 -0.0000 0.5888 2 N :s 0.0023 0.5675 0.2656 -0.4790 -1.2936 -0.0000 1.2318 3 N :s 0.0022 -0.2003 0.2102 0.1524 1.8617 0.0000 -1.3124 4 N :pz -0.0098 -0.4579 0.7061 0.5094 -0.4162 -0.0000 0.0167 5 N :pz 0.0043 0.1935 -0.1360 -1.5955 0.1664 -0.0000 0.9326 6 N :dxx -0.0021 -0.0086 0.0079 -0.0102 -0.1152 -0.2937 0.4184 7 N :dyy -0.0021 -0.0086 0.0079 -0.0102 -0.1152 0.2937 0.4184 8 N :dzz 0.0016 0.0381 -0.0367 0.0135 -0.2345 0.0000 -0.4683 Orbital 8 1 N :s 0.8481 2 N :s 3.9486 3 N :s -1.6146 4 N :pz 0.3570 5 N :pz 0.1235 6 N :dxx -0.3781 7 N :dyy -0.3781 8 N :dzz -1.0369 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6913 0.7468 0.6232 2 N :px -0.1680 -0.9580 -0.4184 3 N :dxz -0.0532 -0.0761 0.6878 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6913 0.7468 0.6232 2 N :py -0.1680 -0.9580 -0.4184 3 N :dyz -0.0532 -0.0761 0.6878 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5874 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7137 -0.0102 -0.0251 -0.5803 -0.1477 -0.0000 -0.1297 2 N :s 0.0187 0.5464 0.2678 -2.1154 -0.9629 -0.0000 1.2234 3 N :s -0.0032 0.0019 12.2898 16.8249 10.7505 0.0000 11.1279 4 N :pz -0.0098 0.3854 0.1357 -0.8351 0.2481 -0.0000 -0.2315 5 N :pz 0.0027 0.0190 -4.8662 -4.3534 -3.5001 -0.0000 -3.2207 6 N :dxx -0.0016 0.0050 -0.0280 -0.0826 -0.2920 -0.4763 -0.8017 7 N :dyy -0.0016 0.0050 -0.0280 -0.0826 -0.2920 0.4763 -0.8017 8 N :dzz 0.0003 -0.0012 0.0272 -0.1237 0.3303 0.0000 -0.5274 Orbital 8 1 N :s 1.8924 2 N :s 6.3332 3 N :s -4.4079 4 N :pz -3.4457 5 N :pz 1.6240 6 N :dxx -0.2112 7 N :dyy -0.2112 8 N :dzz 0.6382 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5042 -1.0175 -1.8200 2 N :px 1.0155 1.9175 0.1080 3 N :dxz -0.0055 -0.3012 1.5287 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5042 -1.0175 -1.8200 2 N :py 1.0155 1.9175 0.1080 3 N :dyz -0.0055 -0.3012 1.5287 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.9526 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:25:51 2019 Host name : nazare079.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -108.2440862019741132 Iter. 1: Coupled cluster CC2 energy : -108.2440806794161148 Iter. 2: Coupled cluster CC2 energy : -108.2448767743787528 Iter. 3: Coupled cluster CC2 energy : -108.2449123475490893 Iter. 4: Coupled cluster CC2 energy : -108.2449075184546103 Iter. 5: Coupled cluster CC2 energy : -108.2449075278969133 CC2 energy converged to within 0.10D-07 is -108.244907527897 Final 2-norm of the CC vector function: 3.26084381D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0082895335 Total MP2 energy: -108.2440862020 Total CC2 energy: -108.2449075279 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9095115871 24.7490692401 2 0.9773971477 26.5963293122 3 1.1036254233 30.0311754161 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.335395940792253 @@ 1 2 -107.267510380182287 @@ 1 3 -107.141282104641249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3110 % Double Excitation Contribution : 2.6890 % ||T1||/||T2|| : 6.0156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.261371 | | 5 5 | 1 2 | 26 | | 0.923592 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.040812 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.035667 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.044383 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.055758 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.035571 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.055758 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.035571 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.039306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.197293 Printed all double excitations greater than 0.032797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3501 % Double Excitation Contribution : 3.6499 % ||T1||/||T2|| : 5.1379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.921144 | | 5 5 | 1 2 | 26 | | -0.287184 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.043247 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.048642 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.048642 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.070714 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.040403 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.070714 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.040403 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.043111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.038210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.0312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7202 % Double Excitation Contribution : 3.2798 % ||T1||/||T2|| : 5.4305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.946076 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.039882 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.039882 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.062077 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.039544 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.062077 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.039544 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.042134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196693 Printed all double excitations greater than 0.036220 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8103688949 22.0512593496 2 0.9597105423 26.1150522967 3 1.0143767830 27.6025963763 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.434538633046287 @@ 1 2 -107.285196985603818 @@ 1 3 -107.230530744880127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5659 % Double Excitation Contribution (+/-): 0.1236 % / 0.3105 % ||T1||/||T2|| : 15.1453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.481003 | | 1 1 | 2 3 | 12 | | -0.212796 | | 5 5 | 1 2 | 26 | | 0.840502 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.017109 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.017109 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.013881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199565 Printed all double excitations greater than 0.013177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7272 % Double Excitation Contribution (+/-): 0.3965 % / 0.8763 % ||T1||/||T2|| : 8.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.866472 | | 1 1 | 2 3 | 12 | | 0.213332 | | 5 5 | 1 2 | 26 | | -0.419817 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.024404 | | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.025201 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.025201 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026348 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026348 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034095 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022564 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8932 % Double Excitation Contribution (+/-): 0.3922 % / 0.7146 % ||T1||/||T2|| : 9.4527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.837169 | | 2 2 | 1 1 | 16 | | -0.301377 | | 3 3 | 1 1 | 18 | | -0.301377 | | 5 5 | 1 2 | 26 | | 0.295994 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.021485 | | 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.021485 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021198 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021198 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.028356 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.028356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021041 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6567009763 17.8697425780 2 0.9341616268 25.4198309399 3 1.1748625828 31.9696371349 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.588206551565492 @@ 2 2 -107.310745901140109 @@ 2 3 -107.070044945080781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9588 % Double Excitation Contribution : 3.0412 % ||T1||/||T2|| : 5.6464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.975659 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.084694 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040973 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.065417 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039535 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.045594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2978 % Double Excitation Contribution : 2.7022 % ||T1||/||T2|| : 6.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.980975 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.052964 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042836 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.058781 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.036729 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.059625 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.036898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6198 % Double Excitation Contribution : 2.3802 % ||T1||/||T2|| : 6.4042 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 | 7 | | 0.982744 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.057540 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046119 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.054541 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.049650 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.032697 | | 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.030954 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.031721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030856 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5497103901 14.9583806288 2 0.9055128789 24.6402588537 3 1.1520774451 31.3496219995 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.695197137812258 @@ 2 2 -107.339394649037885 @@ 2 3 -107.092830082750382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3256 % Double Excitation Contribution (+/-): 0.1729 % / 0.5015 % ||T1||/||T2|| : 12.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.982530 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.020426 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017695 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.020581 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029673 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018615 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2134 % Double Excitation Contribution (+/-): 0.2219 % / 0.5648 % ||T1||/||T2|| : 11.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.987057 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.021449 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.019203 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.020601 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.028917 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.029094 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.017888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3684 % Double Excitation Contribution (+/-): 0.1465 % / 0.4851 % ||T1||/||T2|| : 12.5432 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 | 7 | | 0.983094 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.023446 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.018275 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.022826 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.019020 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.024338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015894 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6567009763 17.8697425780 2 0.9341616268 25.4198309399 3 1.1748625828 31.9696371349 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.588206551565492 @@ 3 2 -107.310745901140109 @@ 3 3 -107.070044945080781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9588 % Double Excitation Contribution : 3.0412 % ||T1||/||T2|| : 5.6464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.975659 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.065417 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039535 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.084694 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040973 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.045594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196935 Printed all double excitations greater than 0.034878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2978 % Double Excitation Contribution : 2.7022 % ||T1||/||T2|| : 6.0005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.980975 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.052964 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042836 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.059625 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.036898 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.058781 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.036729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.032877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6198 % Double Excitation Contribution : 2.3802 % ||T1||/||T2|| : 6.4042 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 | 8 | | 0.982744 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.057540 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.054541 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.049650 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046119 | | 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.030954 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.032697 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.031721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.197605 Printed all double excitations greater than 0.030856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5497103901 14.9583806288 2 0.9055128789 24.6402588537 3 1.1520774451 31.3496219995 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.695197137812258 @@ 3 2 -107.339394649037885 @@ 3 3 -107.092830082750382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3256 % Double Excitation Contribution (+/-): 0.1729 % / 0.5015 % ||T1||/||T2|| : 12.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.982530 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029673 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018615 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.020426 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017695 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020663 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.020581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199324 Printed all double excitations greater than 0.016425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2134 % Double Excitation Contribution (+/-): 0.2219 % / 0.5648 % ||T1||/||T2|| : 11.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.987057 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.021449 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.019203 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.020601 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.029094 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.017888 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.028917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3684 % Double Excitation Contribution (+/-): 0.1465 % / 0.4851 % ||T1||/||T2|| : 12.5432 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 | 8 | | 0.983094 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.023446 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.019020 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.024338 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.022826 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.018275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.015894 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.295 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1252968012 30.6208836069 2 1.1295707890 30.7371847322 3 1.7874031498 48.6377138463 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.119610726727387 @@ 4 2 -107.115336738884608 @@ 4 3 -106.457504378132256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1180 % Double Excitation Contribution : 1.8820 % ||T1||/||T2|| : 7.2204 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 | 6 | | 0.700413 | | 3 2 | 1 1 | 4 | | 0.700413 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.032601 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.029533 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.029533 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.032601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198109 Printed all double excitations greater than 0.027438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.7372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2211 % Double Excitation Contribution : 1.7789 % ||T1||/||T2|| : 7.4307 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 | 6 | | 0.700789 | | 3 2 | 1 1 | 4 | | -0.700789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.027930 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.027930 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.027930 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.027930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198213 Printed all double excitations greater than 0.026675 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.6377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6380 % Double Excitation Contribution : 4.3620 % ||T1||/||T2|| : 4.6825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.975760 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.140410 | | 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.055831 | | 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.055831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041771 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1020678643 29.9887920799 2 1.1308107348 30.7709253733 3 1.7717411248 48.2115284689 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.142839663634362 @@ 4 2 -107.114096793099620 @@ 4 3 -106.473166403047003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4965 % Double Excitation Contribution (+/-): 0.1131 % / 0.3904 % ||T1||/||T2|| : 14.0575 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 | 6 | | 0.705260 | | 3 2 | 1 1 | 4 | | 0.705260 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004103 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.003300 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.003961 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004103 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.003300 | | 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003557 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003119 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003557 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.003961 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003119 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004206 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007419 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005430 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009315 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005025 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003639 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005799 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.008949 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.004711 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009542 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003524 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005430 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009315 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003639 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004206 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005025 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007419 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004339 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006277 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004339 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008659 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006277 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.005034 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.007944 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.010218 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005799 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.008949 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009542 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004711 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003524 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005034 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.007944 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.010218 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003348 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003986 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004132 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005234 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003887 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.013031 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003201 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.011502 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.006909 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.010322 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004442 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005757 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.008125 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.009195 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003470 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003683 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003041 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007982 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005581 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004132 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005234 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003887 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008125 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.009195 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003041 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007982 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005581 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003348 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003986 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.011502 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.013031 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003201 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.006909 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.010322 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004442 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005757 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003470 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003683 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003530 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003150 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008515 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003487 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.003530 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003326 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.002843 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002910 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003150 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008515 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003487 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.002843 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002910 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003326 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003875 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003875 | | 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | 0.002929 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.007574 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005183 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.003908 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.002899 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007088 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.009558 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.006394 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.002971 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003155 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.003811 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.002899 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.003811 | | 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | 0.002929 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007088 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.009558 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.006394 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.007574 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005183 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.003908 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | -0.002971 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | 0.003155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.199496 Printed all double excitations greater than 0.002838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.7709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4388 % Double Excitation Contribution (+/-): 0.1152 % / 0.4460 % ||T1||/||T2|| : 13.3115 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 | 6 | | -0.705119 | | 3 2 | 1 1 | 4 | | 0.705119 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015609 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9974 Printed all single excitations greater than 0.199438 Printed all double excitations greater than 0.014982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.2115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2879 % Double Excitation Contribution (+/-): 0.1895 % / 0.5226 % ||T1||/||T2|| : 11.8079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.992641 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | -0.019157 | | 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | -0.019157 | | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.027386 | | 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.017324 | | 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.019896 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.027386 | | 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.017324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.016877 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7847764819 21.3548543678 2 0.8679662484 23.6185630655 3 0.9296225171 25.2963154835 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.460131046002729 @@ 5 2 -107.376941279534918 @@ 5 3 -107.315285010781224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1398 % Double Excitation Contribution : 1.8602 % ||T1||/||T2|| : 7.2634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.692846 | | 7 3 | 1 1 | 22 | | -0.692846 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.028101 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.028101 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036079 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1829 % Double Excitation Contribution : 2.8171 % ||T1||/||T2|| : 5.8735 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.217775 | | 5 1 | 1 3 | 13 | | 0.874875 | | 6 2 | 1 1 | 19 | | -0.266324 | | 7 3 | 1 1 | 22 | | -0.266324 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.049667 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.034654 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.061177 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.040458 | | 5 3 1 3 | 3 2 1 1 | 3 19 | 615 | -0.035784 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.038413 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.040458 | | 1 5 5 5 | 4 2 1 1 | 28 21 | 708 | -0.035784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197163 Printed all double excitations greater than 0.033568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4325 % Double Excitation Contribution : 2.5675 % ||T1||/||T2|| : 6.1602 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.320282 | | 1 5 | 2 2 | 31 | | 0.322332 | | 5 1 | 1 3 | 13 | | 0.302744 | | 6 2 | 1 1 | 19 | | 0.577380 | | 7 3 | 1 1 | 22 | | 0.577380 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.033273 | | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.034258 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.036366 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.033273 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.034258 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.036366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197416 Printed all double excitations greater than 0.032047 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6974852074 18.9795379591 2 0.7395042119 20.1229332362 3 0.8087767523 22.0079349462 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.547422320503557 @@ 5 2 -107.505403315950289 @@ 5 3 -107.436130775625017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5924 % Double Excitation Contribution (+/-): 0.1275 % / 0.2801 % ||T1||/||T2|| : 15.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.680212 | | 7 3 | 1 1 | 22 | | 0.680212 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003751 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003751 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.002693 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.002693 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (-) 564 | 0.002602 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004556 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003340 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006111 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008844 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003043 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002995 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003373 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012316 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010165 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004762 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003546 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003878 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007243 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003815 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003458 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004596 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.003873 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005955 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003106 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003661 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.003028 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003429 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (-) 657 | 0.002602 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004556 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003340 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006111 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008844 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.003043 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003458 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004596 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.003873 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005955 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006923 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.003028 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.002919 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002995 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003373 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007899 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010165 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004383 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003429 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003106 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003661 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007238 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012316 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004762 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003546 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003878 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007243 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003815 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.002791 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.002791 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.002820 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004418 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.002820 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004418 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009280 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009280 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005249 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003977 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.002905 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003161 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002946 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004589 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003847 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003597 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003730 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005375 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005375 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.002689 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003189 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002908 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003507 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003899 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004731 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007670 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.003805 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004093 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007300 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002566 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007300 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.002566 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003472 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007152 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003755 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009280 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009280 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005249 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003977 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002905 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003161 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002946 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005375 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004589 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003847 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003597 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003730 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005375 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.002689 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003189 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003507 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007670 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.003805 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004093 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003899 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004731 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007300 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.002566 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002908 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007152 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007300 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.002566 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003472 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003755 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004556 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004556 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007899 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006923 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004383 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007238 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.002919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.002554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5617 % Double Excitation Contribution (+/-): 0.1159 % / 0.3224 % ||T1||/||T2|| : 15.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.691519 | | 7 3 | 1 1 | 22 | | -0.691519 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.002802 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.002802 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004728 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.002930 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004823 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003369 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006831 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009576 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.003172 | | 1 2 5 2 | 2 2 1 1 | 26 17 | (-) 570 | 0.003056 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003023 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003572 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012783 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010054 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.008817 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.007751 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003080 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004301 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005832 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004469 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003964 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004472 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004142 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005869 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003615 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003756 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008172 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005002 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003335 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004728 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.002930 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004823 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003369 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006831 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009576 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | 0.003172 | | 5 5 1 5 | 5 1 3 1 | 17 20 | (-) 663 | -0.003056 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003964 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004472 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004142 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.005869 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003861 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008172 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003335 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003023 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003572 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009394 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010054 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003864 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005002 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003615 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003756 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003405 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.008817 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012783 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.007751 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003080 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004301 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005832 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004469 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004320 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004320 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009424 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006506 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005459 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004097 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003080 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003376 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002994 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004727 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003955 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003803 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003758 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005420 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003199 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002877 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003451 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003205 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004454 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004046 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005048 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007239 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005429 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003678 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002918 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003744 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003326 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007034 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003443 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003497 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003671 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006506 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009424 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005459 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004097 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003080 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003376 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002994 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004727 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003955 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003803 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003758 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005420 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003205 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003199 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003451 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004454 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003497 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007239 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.005429 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003744 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004046 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005048 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003678 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002918 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002877 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003326 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007034 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003443 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003671 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004457 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.005127 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002651 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003034 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003118 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004283 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004457 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.005127 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002651 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003034 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009394 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003861 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003864 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003405 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003118 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.002648 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4623 % Double Excitation Contribution (+/-): 0.1491 % / 0.3887 % ||T1||/||T2|| : 13.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.435814 | | 5 1 | 1 3 | 13 | | 0.858705 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.015110 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.020047 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.020047 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016635 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.014666 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6034650436 16.4211191580 2 0.9387602430 25.5449656541 3 1.1086723101 30.1685081919 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.641442484322894 @@ 6 2 -107.306147284867265 @@ 6 3 -107.136235217840351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1093 % Double Excitation Contribution : 2.8907 % ||T1||/||T2|| : 5.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.974411 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.034320 | | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.039725 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.080710 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.061339 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.037920 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.043653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3250 % Double Excitation Contribution : 2.6750 % ||T1||/||T2|| : 6.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.983356 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.036564 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.060312 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.060631 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.037129 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056629 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.034979 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.037376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0173 % Double Excitation Contribution : 2.9827 % ||T1||/||T2|| : 5.7032 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 | 10 | | 0.981806 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059815 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.056185 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.050529 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.068733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034541 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5385287225 14.6541119761 2 0.9236616159 25.1341111113 3 1.0936368383 29.7593721925 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.706378805393214 @@ 6 2 -107.321245911957789 @@ 6 3 -107.151270689620816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2994 % Double Excitation Contribution (+/-): 0.1939 % / 0.5066 % ||T1||/||T2|| : 11.9056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.981138 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017531 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.019457 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.029369 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.018428 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020527 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.019463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2502 % Double Excitation Contribution (+/-): 0.2031 % / 0.5467 % ||T1||/||T2|| : 11.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.986897 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.017820 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.021946 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.029159 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.020270 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.029407 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.018044 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.018558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0912 % Double Excitation Contribution (+/-): 0.2475 % / 0.6613 % ||T1||/||T2|| : 10.4422 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 | 10 | | 0.986368 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | 0.020225 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.029710 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029428 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.025060 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.024796 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.023995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019066 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6034650436 16.4211191580 2 0.9387602430 25.5449656541 3 1.1086723101 30.1685081919 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.641442484322880 @@ 7 2 -107.306147284867265 @@ 7 3 -107.136235217840337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1093 % Double Excitation Contribution : 2.8907 % ||T1||/||T2|| : 5.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.974411 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.034320 | | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.037920 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.080710 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.061339 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039725 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.043653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3250 % Double Excitation Contribution : 2.6750 % ||T1||/||T2|| : 6.0318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.983356 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.037129 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.060312 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.060631 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.036564 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.056629 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.034979 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.037376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.197307 Printed all double excitations greater than 0.032711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0173 % Double Excitation Contribution : 2.9827 % ||T1||/||T2|| : 5.7032 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 | 11 | | 0.981806 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059815 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.050529 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.056185 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.068733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196995 Printed all double excitations greater than 0.034541 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5385287225 14.6541119761 2 0.9236616159 25.1341111113 3 1.0936368383 29.7593721925 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.706378805393214 @@ 7 2 -107.321245911957789 @@ 7 3 -107.151270689620816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2994 % Double Excitation Contribution (+/-): 0.1939 % / 0.5066 % ||T1||/||T2|| : 11.9056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.981138 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.018428 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.019457 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.019463 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.029369 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017531 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.016740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2502 % Double Excitation Contribution (+/-): 0.2031 % / 0.5467 % ||T1||/||T2|| : 11.5051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.986897 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.018044 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.021946 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.029159 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.020270 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.029407 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.017820 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.018558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0912 % Double Excitation Contribution (+/-): 0.2475 % / 0.6613 % ||T1||/||T2|| : 10.4422 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 | 11 | | 0.986368 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | 0.020225 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.029710 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.023995 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.025060 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029428 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.024796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019066 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7757810506 21.1100762308 2 0.7847766255 21.3548582762 3 1.5255347967 41.5119134779 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.469126477293941 @@ 8 2 -107.460130902371716 @@ 8 3 -106.719372731226329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4773 % Double Excitation Contribution : 1.5227 % ||T1||/||T2|| : 8.0420 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 | 7 | | 0.691887 | | 7 2 | 1 1 | 4 | | -0.691887 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026399 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198471 Printed all double excitations greater than 0.024680 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1398 % Double Excitation Contribution : 1.8602 % ||T1||/||T2|| : 7.2634 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 | 7 | | 0.692849 | | 7 2 | 1 1 | 4 | | 0.692843 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036082 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198131 Printed all double excitations greater than 0.027278 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6214 % Double Excitation Contribution : 3.3786 % ||T1||/||T2|| : 5.3477 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.686262 | | 7 2 | 2 1 | 5 | | -0.686147 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.038643 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.039126 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.040442 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.038654 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.040453 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.039127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.196592 Printed all double excitations greater than 0.036762 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7395049213 20.1229525390 2 0.7740950098 21.0641967263 3 1.4974192810 40.7468513778 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.505402606585349 @@ 8 2 -107.470812518112240 @@ 8 3 -106.747488246930956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5617 % Double Excitation Contribution (+/-): 0.1159 % / 0.3224 % ||T1||/||T2|| : 15.0724 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 | 7 | | 0.691528 | | 7 2 | 1 1 | 4 | | 0.691511 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.002802 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.002803 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004824 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004619 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005762 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003978 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.002811 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004779 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003979 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004823 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.009393 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003405 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005762 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004620 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003862 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.002811 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003864 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004778 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004319 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004320 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009425 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006507 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005458 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004097 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003080 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003376 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002995 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005420 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004728 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003954 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.003804 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003758 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003199 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002877 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003450 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004454 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003497 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003205 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004046 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005049 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003118 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007237 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.005428 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003679 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002918 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003744 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007035 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003444 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003326 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003671 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006506 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009424 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005460 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004097 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003080 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003375 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002995 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004727 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003954 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.003804 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003758 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005420 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003205 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003199 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003326 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007238 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.005431 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003745 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007035 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003679 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002917 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002877 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003450 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004454 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004046 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005049 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003497 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003118 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003443 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003671 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.002931 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004457 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005127 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003369 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010332 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003045 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004284 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003964 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004473 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006829 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009573 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003172 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.003056 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004142 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.005869 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002651 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003034 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003023 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003572 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.007748 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004967 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005833 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004469 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004729 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.012502 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004208 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003081 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004302 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006824 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002651 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003034 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003023 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003572 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004729 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.002931 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.009392 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010331 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003405 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003046 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.012502 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004457 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005128 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003368 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004209 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006830 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009573 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.003172 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.003056 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.007748 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003863 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006823 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003864 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005832 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004470 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003081 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004302 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004284 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004967 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003964 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004473 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004142 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.005869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199561 Printed all double excitations greater than 0.002648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4142 % Double Excitation Contribution (+/-): 0.1433 % / 0.4425 % ||T1||/||T2|| : 13.0269 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 | 7 | | -0.694962 | | 7 2 | 1 1 | 4 | | 0.694965 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017823 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.015308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0261 % Double Excitation Contribution (+/-): 0.1956 % / 0.7782 % ||T1||/||T2|| : 10.0838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.689481 | | 7 2 | 2 1 | 5 | | 0.689472 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.012230 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | 0.004165 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015740 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | 0.004949 | | 5 2 1 3 | 3 1 1 1 | 3 6 | (+) 173 | -0.005007 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.008718 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.010273 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015740 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | 0.004689 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | 0.004949 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.012231 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | 0.004164 | | 1 2 5 3 | 1 1 2 1 | 30 6 | (+) 200 | -0.005007 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.014145 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.010273 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.008718 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005663 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005663 | | 6 3 1 1 | 2 1 1 3 | 2 5 | (-) 388 | -0.006999 | | 6 3 1 1 | 2 1 3 3 | 8 5 | (+) 394 | 0.006023 | | 6 3 1 1 | 2 1 3 3 | 8 5 | (-) 394 | -0.009081 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (+) 377 | -0.006023 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004054 | | 5 3 2 1 | 6 2 1 2 | 15 4 | (-) 381 | -0.004668 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.008794 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | -0.007624 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.008667 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.009894 | | 6 1 1 3 | 1 2 3 1 | 7 9 | (+) 473 | -0.004809 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005585 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | 0.004229 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004211 | | 5 1 2 3 | 6 4 1 1 | 15 11 | (-) 521 | -0.004477 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.007032 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007652 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009613 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.005742 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.005460 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | 0.004007 | | 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.006909 | | 7 2 1 1 | 1 1 1 3 | 1 5 | (-) 747 | 0.006999 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.008794 | | 7 2 1 1 | 2 1 3 3 | 8 5 | (-) 754 | -0.009082 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004054 | | 5 2 3 1 | 5 2 1 2 | 15 4 | (-) 741 | -0.004668 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | -0.007624 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.008667 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.009894 | | 7 1 1 2 | 2 4 2 1 | 5 10 | (+) 851 | -0.004809 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (+) 855 | -0.004585 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004210 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005585 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.005195 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007649 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009618 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.007031 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | 0.004007 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.005741 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.005460 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | -0.004229 | | 5 4 3 3 | 3 1 1 1 | 13 12 | (-) 899 | -0.004477 | | 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.006909 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.004733 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.019649 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.005277 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.007116 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.011159 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.016441 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.006741 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.014322 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.019487 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.009867 | | 6 1 3 1 | 3 3 1 3 | 9 13 | (-) 1167 | 0.004192 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006020 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004818 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.017145 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.009212 | | 4 1 5 1 | 1 2 2 3 | 11 12 | (+) 1158 | 0.004123 | | 4 1 5 1 | 1 2 2 3 | 11 12 | (-) 1158 | 0.004860 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.006748 | | 6 2 3 2 | 2 1 1 1 | 8 16 | (-) 1199 | 0.003977 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004817 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.004733 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.019652 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | -0.004689 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.017149 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.011160 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.016443 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.006742 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | 0.014324 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.019484 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.014144 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.006747 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006018 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.009211 | | 7 5 2 5 | 2 2 1 1 | 5 21 | (+) 1251 | -0.004123 | | 7 5 2 5 | 2 2 1 1 | 5 21 | (-) 1251 | -0.004860 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.009866 | | 7 5 2 5 | 2 3 1 1 | 5 22 | (-) 1262 | 0.004192 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.005276 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.007115 | | 4 5 5 5 | 1 5 2 1 | 11 24 | (-) 1290 | 0.003977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.003947 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -108.2449075278969133 Iter. 1: Coupled cluster CCSD energy : -108.2546967395455511 Iter. 2: Coupled cluster CCSD energy : -108.2585071150195404 Iter. 3: Coupled cluster CCSD energy : -108.2584616436628693 Iter. 4: Coupled cluster CCSD energy : -108.2585020850245172 Iter. 5: Coupled cluster CCSD energy : -108.2585040176776658 Iter. 6: Coupled cluster CCSD energy : -108.2585042268549813 Iter. 7: Coupled cluster CCSD energy : -108.2585043938800453 Iter. 8: Coupled cluster CCSD energy : -108.2585043811398577 Iter. 9: Coupled cluster CCSD energy : -108.2585043786415611 CCSD energy converged to within 0.10D-07 is -108.258504378642 Final 2-norm of the CC vector function: 1.02038776D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2449075279 Total CCSD energy: -108.2585043786 +--------------------------------------------+ ! 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: 1995 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 0.9032914528 24.5798107767 2 0.9745423744 26.5186469784 3 1.0944456314 29.7813805728 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.355212925807081 @@ 1 2 -107.283962004252558 @@ 1 3 -107.164058747246884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7665 % Double Excitation Contribution : 4.2335 % ||T1||/||T2|| : 4.7561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.298528 | | 5 5 | 1 2 | 26 | | 0.901334 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.056930 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.048875 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.054952 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.059301 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.059301 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195721 Printed all double excitations greater than 0.041151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0735 % Double Excitation Contribution : 4.9265 % ||T1||/||T2|| : 4.3930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.902516 | | 5 5 | 1 2 | 26 | | -0.325540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.056451 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.050975 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.050975 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.079043 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.079043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195011 Printed all double excitations greater than 0.044391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9416 % Double Excitation Contribution : 5.0584 % ||T1||/||T2|| : 4.3324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.932900 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.058915 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.058915 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.071857 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.071857 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.047080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044982 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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 0.8079238932 21.9847274700 2 0.9576454021 26.0588569728 3 1.0117701411 27.5316660416 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.450580485453358 @@ 1 2 -107.300858976565380 @@ 1 3 -107.246734237542640 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3435 % Double Excitation Contribution (+/-): 0.1280 % / 0.5284 % ||T1||/||T2|| : 12.3016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.488750 | | 1 1 | 2 3 | 12 | | -0.213974 | | 5 5 | 1 2 | 26 | | 0.834653 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016481 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.019554 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.019554 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.017215 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.017215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5363 % Double Excitation Contribution (+/-): 0.3198 % / 1.1438 % ||T1||/||T2|| : 8.2050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.851792 | | 1 1 | 2 3 | 12 | | 0.274722 | | 5 5 | 1 2 | 26 | | -0.408158 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.033714 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026448 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026448 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037541 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198531 Printed all double excitations greater than 0.024196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5552 % Double Excitation Contribution (+/-): 0.4058 % / 1.0391 % ||T1||/||T2|| : 8.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.818765 | | 2 2 | 1 1 | 16 | | -0.301356 | | 3 3 | 1 1 | 18 | | -0.301356 | | 5 5 | 1 2 | 26 | | 0.319115 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033112 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024040 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.6497694863 17.6811271401 2 0.9266247884 25.2147431354 3 1.1655823254 31.7171084848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.608734892325529 @@ 2 2 -107.331879590250594 @@ 2 3 -107.092922053242219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0015 % Double Excitation Contribution : 4.9985 % ||T1||/||T2|| : 4.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.965740 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.122053 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.050175 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079485 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.049877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7982 % Double Excitation Contribution : 4.2018 % ||T1||/||T2|| : 4.7748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.974083 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.070660 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.044049 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042109 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.067793 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.070901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0325 % Double Excitation Contribution : 3.9675 % ||T1||/||T2|| : 4.9198 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 | 7 | | 0.975447 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.061512 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.046831 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.069665 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.063389 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.053141 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.052448 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039837 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.5471786250 14.8894877965 2 0.8987901235 24.4573233747 3 1.1439885272 31.1295113463 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.711325753637126 @@ 2 2 -107.359714255140219 @@ 2 3 -107.114515851409408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0744 % Double Excitation Contribution (+/-): 0.1599 % / 0.7657 % ||T1||/||T2|| : 10.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980909 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022031 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019665 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.021716 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039378 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.022091 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8720 % Double Excitation Contribution (+/-): 0.2158 % / 0.9122 % ||T1||/||T2|| : 9.3624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.985553 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023952 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035305 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.035001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0166 % Double Excitation Contribution (+/-): 0.1526 % / 0.8308 % ||T1||/||T2|| : 10.0342 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 | 7 | | 0.981966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024748 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.024200 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.024173 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.033664 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.027985 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019834 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.6497694863 17.6811271401 2 0.9266247884 25.2147431354 3 1.1655823254 31.7171084848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.608734892325529 @@ 3 2 -107.331879590250580 @@ 3 3 -107.092922053242233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0015 % Double Excitation Contribution : 4.9985 % ||T1||/||T2|| : 4.3596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.965740 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079485 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.122053 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.050175 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.049877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194937 Printed all double excitations greater than 0.044715 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7982 % Double Excitation Contribution : 4.2018 % ||T1||/||T2|| : 4.7748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.974083 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.070660 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.044049 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042109 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.070901 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.067793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195753 Printed all double excitations greater than 0.040997 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0325 % Double Excitation Contribution : 3.9675 % ||T1||/||T2|| : 4.9198 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 | 8 | | 0.975447 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.061512 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.069665 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.063389 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.046831 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.053141 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.052448 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195992 Printed all double excitations greater than 0.039837 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.5471786250 14.8894877965 2 0.8987901235 24.4573233747 3 1.1439885272 31.1295113463 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.711325753637126 @@ 3 2 -107.359714255140204 @@ 3 3 -107.114515851409422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0744 % Double Excitation Contribution (+/-): 0.1599 % / 0.7657 % ||T1||/||T2|| : 10.3460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980909 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039378 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.022091 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022031 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019665 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025071 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.021716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199072 Printed all double excitations greater than 0.019241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8720 % Double Excitation Contribution (+/-): 0.2158 % / 0.9122 % ||T1||/||T2|| : 9.3624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.985553 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023952 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.035001 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021241 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0166 % Double Excitation Contribution (+/-): 0.1526 % / 0.8308 % ||T1||/||T2|| : 10.0342 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 | 8 | | 0.981966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024748 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.024173 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.033664 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.024200 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.027985 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019834 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 1.1140160480 30.3139186982 2 1.1172845686 30.4028596685 3 1.1766654046 32.0186944104 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.144488330642972 @@ 4 2 -107.141219810026129 @@ 4 3 -107.081838974069825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6505 % Double Excitation Contribution : 3.3495 % ||T1||/||T2|| : 5.3717 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 | 6 | | 0.695153 | | 3 2 | 1 1 | 4 | | 0.695153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.038948 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.036931 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.036931 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.038948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196622 Printed all double excitations greater than 0.036603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5869 % Double Excitation Contribution : 3.4131 % ||T1||/||T2|| : 5.3197 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 | 6 | | 0.694934 | | 3 2 | 1 1 | 4 | | -0.694934 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.037240 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.037240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196557 Printed all double excitations greater than 0.036949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5408 % Double Excitation Contribution : 99.4592 % ||T1||/||T2|| : 0.0737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.061059 | | 8 5 | 1 2 | 9 | | 0.040366 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.645125 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.714730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.014708 Printed all double excitations greater than 0.199458 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 1.0916648650 29.7057120704 2 1.1184334948 30.4341235392 3 1.1487063863 31.2578908214 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.166839513629625 @@ 4 2 -107.140070883880000 @@ 4 3 -107.109797992364761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1117 % Double Excitation Contribution (+/-): 0.1354 % / 0.7529 % ||T1||/||T2|| : 10.5628 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 | 6 | | 0.703898 | | 3 2 | 1 1 | 4 | | 0.703898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004224 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004579 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004224 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005254 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004579 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005254 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.005791 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008024 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005457 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010585 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006264 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004804 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006233 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011301 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006954 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016686 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006641 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005457 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010585 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004804 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.005791 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006264 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008024 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004058 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006989 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004058 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008270 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006989 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.007070 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009900 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.016025 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006233 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011301 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016686 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006954 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006641 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.007070 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009900 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.016025 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005234 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003870 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006710 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003845 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.015285 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004570 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.013920 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008623 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.015018 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004505 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007009 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009670 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.011960 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004724 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005256 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003898 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011325 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004261 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005248 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003870 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006710 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003845 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009670 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.011960 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003898 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011325 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004261 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005248 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005234 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.013920 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.015285 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004570 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008623 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.015018 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004505 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007009 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004724 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005256 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006486 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006361 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005454 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004044 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017304 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007495 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.006486 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006361 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004484 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004281 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004232 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005454 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004044 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017304 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007495 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004281 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004232 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004484 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006520 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006520 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006687 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008559 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005808 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004414 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007436 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004952 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007345 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.012809 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008618 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007439 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.007436 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.004952 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007439 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.006687 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007345 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.012809 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008618 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008559 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005808 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.003770 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9918 % Double Excitation Contribution (+/-): 0.1448 % / 0.8634 % ||T1||/||T2|| : 9.9089 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 | 6 | | -0.703533 | | 3 2 | 1 1 | 4 | | 0.703533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009660 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004369 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005394 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004688 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004369 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006872 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005394 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005417 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004688 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005417 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006130 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008342 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008342 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006655 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007262 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.012606 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007145 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.018029 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006752 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008342 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006130 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.006655 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008342 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004840 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005503 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004708 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005503 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005969 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004708 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004708 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004708 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.004021 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007237 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011513 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.017218 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007262 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.012606 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.018029 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007145 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.006752 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.007237 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011513 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017218 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006731 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005698 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017783 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004604 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015353 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008252 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.015006 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004336 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.006908 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006731 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009350 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.011805 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004811 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005353 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004296 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011257 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004296 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004296 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005391 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006731 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.009350 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.011805 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011257 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004296 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005391 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005698 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015353 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017783 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004604 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.008252 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.015006 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004336 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.006908 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004811 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005353 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005353 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005353 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.008333 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.006674 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006657 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005142 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.017226 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.007342 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.006674 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006657 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004392 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004323 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005142 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017226 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007342 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004392 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004323 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006781 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006781 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.005316 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008175 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006026 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.007073 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004533 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.008610 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007036 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.014528 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011066 | | 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004232 | | 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.004239 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007665 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007036 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.007073 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004533 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007665 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.005316 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008610 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.014528 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011066 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008175 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006026 | | 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004232 | | 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.004239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.004016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.2579 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1027 % Double Excitation Contribution (+/-): 0.7859 % / 99.1114 % ||T1||/||T2|| : 0.0321 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 | 6 | | -0.022628 | | 3 2 | 1 1 | 4 | | 0.022628 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.639500 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.715637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.006410 Printed all double excitations greater than 0.199897 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.7782928604 21.1784260527 2 0.8636336085 23.5006659379 3 0.9250525869 25.1719613559 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.480211518222504 @@ 5 2 -107.394870770128890 @@ 5 3 -107.333451791766109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.687842 | | 7 3 | 1 1 | 22 | | -0.687842 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067865 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8241 % Double Excitation Contribution : 4.1759 % ||T1||/||T2|| : 4.7903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.236763 | | 5 1 | 1 3 | 13 | | 0.864235 | | 6 2 | 1 1 | 19 | | -0.261361 | | 7 3 | 1 1 | 22 | | -0.261361 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066791 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047702 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.076616 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.041877 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.046493 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.041877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0991 % Double Excitation Contribution : 3.9009 % ||T1||/||T2|| : 4.9634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.347906 | | 1 5 | 2 2 | 31 | | 0.328531 | | 5 1 | 1 3 | 13 | | 0.282167 | | 6 2 | 1 1 | 19 | | 0.567191 | | 7 3 | 1 1 | 22 | | 0.567191 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.041949 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.039719 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.041949 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.039719 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048482 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.048482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196060 Printed all double excitations greater than 0.039501 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.6929293840 18.8555676981 2 0.7365580570 20.0427642827 3 0.8054464946 21.9173140260 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.565574994653844 @@ 5 2 -107.521946321614124 @@ 5 3 -107.453057884009283 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4781 % Double Excitation Contribution (+/-): 0.1311 % / 0.3908 % ||T1||/||T2|| : 13.8063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.679974 | | 7 3 | 1 1 | 22 | | 0.679974 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004856 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004856 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004136 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004696 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003100 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006163 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009908 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003303 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003841 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012811 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009981 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006011 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003162 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004997 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008117 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004832 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003244 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004753 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004616 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007551 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003568 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003086 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004136 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004696 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003100 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006163 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009908 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003244 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004753 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004616 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007551 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006390 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003075 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003303 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003841 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007998 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009981 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004664 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003086 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003568 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007958 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012811 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006011 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003162 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004997 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008117 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004832 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004108 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004108 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003707 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004991 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003707 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004991 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011018 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011018 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003614 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003614 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006272 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005567 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003071 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003028 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004015 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003268 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004661 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004266 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004066 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004224 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007466 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007466 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003164 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004118 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003069 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003154 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003613 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004134 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006198 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007099 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006796 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004358 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004460 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009240 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003359 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009240 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003359 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003472 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007251 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005279 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011018 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011018 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003614 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006272 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005567 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003071 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003028 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004015 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007466 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003268 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004661 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004266 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004066 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004224 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003614 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007466 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003164 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004118 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003069 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003154 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003613 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007099 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.006796 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004460 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004134 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006198 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009240 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003359 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004358 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007251 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009240 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003359 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003472 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005279 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004696 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004696 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007998 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006390 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004664 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007958 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.002890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4373 % Double Excitation Contribution (+/-): 0.1094 % / 0.4534 % ||T1||/||T2|| : 13.2928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.690935 | | 7 3 | 1 1 | 22 | | -0.690935 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003290 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003290 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003157 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003157 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004363 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003411 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004808 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003159 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006657 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011292 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003217 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004091 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013170 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.009863 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010246 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.009497 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005587 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006407 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005409 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003819 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004169 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004583 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007390 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003033 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003525 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008578 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005663 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003748 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004363 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003411 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004808 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003159 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.006657 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.011292 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003819 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004169 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004583 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007390 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003988 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008578 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003748 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003217 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004091 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007932 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009863 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003552 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005663 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003033 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003525 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010246 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013170 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.009497 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005587 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006407 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005409 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003667 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003667 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003242 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004728 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003242 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004728 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011304 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006995 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003539 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006367 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005844 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003339 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003398 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004118 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004128 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004842 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004377 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004249 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004154 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007694 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003678 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003706 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003128 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003064 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003457 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003953 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005332 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004145 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006446 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006997 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008770 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003803 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005290 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004067 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003283 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009056 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003300 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003309 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003799 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005191 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006995 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011304 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003539 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006367 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.005844 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003339 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003398 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004118 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004128 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004842 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004377 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004249 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004154 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007694 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003678 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.003706 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003953 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003128 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003064 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003457 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005332 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003799 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.006997 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008770 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004067 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004145 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006446 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003803 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005290 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003283 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009056 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003300 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003309 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005191 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004555 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006764 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005033 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003075 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006432 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004555 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006764 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005033 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007932 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003988 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003552 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003075 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.003001 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2094 % Double Excitation Contribution (+/-): 0.1414 % / 0.6492 % ||T1||/||T2|| : 11.2018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.437622 | | 5 1 | 1 3 | 13 | | 0.858094 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.019086 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022699 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022699 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.019124 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.019124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017784 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.5992780880 16.3071863002 2 0.9329494751 25.3868466148 3 1.0994959379 29.9188064037 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.659226290678149 @@ 6 2 -107.325554903566143 @@ 6 3 -107.159008440735150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6828 % Double Excitation Contribution : 4.3172 % ||T1||/||T2|| : 4.7078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.967265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.047351 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.110705 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.071705 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7293 % Double Excitation Contribution : 4.2707 % ||T1||/||T2|| : 4.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.975019 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.069590 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.072191 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.061517 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058678 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.050216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2723 % Double Excitation Contribution : 4.7277 % ||T1||/||T2|| : 4.4891 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 | 10 | | 0.972093 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056269 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053888 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069635 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.054709 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.047101 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.086362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043486 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.5362818603 14.5929717455 2 0.9179471197 24.9786117587 3 1.0854796878 29.5374048381 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.722222518339123 @@ 6 2 -107.340557258938361 @@ 6 3 -107.173024690795145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1828 % / 0.7350 % ||T1||/||T2|| : 10.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.979774 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.020825 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.038506 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021664 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023432 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8944 % Double Excitation Contribution (+/-): 0.1608 % / 0.9448 % ||T1||/||T2|| : 9.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.985072 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.036191 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.035850 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.022149 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.2324 % / 1.0981 % ||T1||/||T2|| : 8.6116 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 | 10 | | 0.984761 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.025202 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.030931 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.036629 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029115 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.024017 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.030607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023070 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.5992780880 16.3071863002 2 0.9329494751 25.3868466148 3 1.0994959379 29.9188064037 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.659226290678163 @@ 7 2 -107.325554903566129 @@ 7 3 -107.159008440735164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6828 % Double Excitation Contribution : 4.3172 % ||T1||/||T2|| : 4.7078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.967265 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.110705 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.071705 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.047351 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195635 Printed all double excitations greater than 0.041556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7293 % Double Excitation Contribution : 4.2707 % ||T1||/||T2|| : 4.7345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.975019 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.069590 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.072191 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.061517 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.058678 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.050216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195683 Printed all double excitations greater than 0.041332 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2723 % Double Excitation Contribution : 4.7277 % ||T1||/||T2|| : 4.4891 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 | 11 | | 0.972093 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.056269 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053888 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069635 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.047101 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.054709 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.086362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.195215 Printed all double excitations greater than 0.043486 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.5362818603 14.5929717455 2 0.9179471197 24.9786117587 3 1.0854796878 29.5374048381 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.722222518339123 @@ 7 2 -107.340557258938361 @@ 7 3 -107.173024690795131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1828 % / 0.7350 % ||T1||/||T2|| : 10.3901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.979774 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021664 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.020825 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021056 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.038506 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8944 % Double Excitation Contribution (+/-): 0.1608 % / 0.9448 % ||T1||/||T2|| : 9.4578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.985072 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.036191 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.035850 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.022149 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6695 % Double Excitation Contribution (+/-): 0.2324 % / 1.0981 % ||T1||/||T2|| : 8.6116 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 | 11 | | 0.984761 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.025202 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.030931 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.036629 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.024017 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029115 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.030607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023070 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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 0.7732617563 21.0415227453 2 0.7782928607 21.1784260591 3 1.3460830458 36.6287829377 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.485242622349773 @@ 8 2 -107.480211517988835 @@ 8 3 -106.912421332842996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9317 % Double Excitation Contribution : 2.0683 % ||T1||/||T2|| : 6.8810 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 | 7 | | 0.689930 | | 7 2 | 1 1 | 4 | | -0.689930 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006251 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006251 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006055 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006055 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013087 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010070 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009479 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.015866 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.012872 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008697 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008680 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010546 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008680 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013087 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010070 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.015866 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009479 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.012872 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010546 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008697 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006110 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009056 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006110 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009056 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007127 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007127 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021977 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021977 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006293 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.012388 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.011886 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008132 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015260 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.008983 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009609 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008874 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008536 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.007972 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006293 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015260 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.007578 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.008629 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007811 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006386 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010577 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010577 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007811 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.018659 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006701 | | 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006236 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.018659 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006701 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011087 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021977 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021977 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006293 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006293 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.012388 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.011886 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008132 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.008983 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009609 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008874 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008536 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.007972 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015260 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015260 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.007578 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.008629 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007811 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006386 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007811 | | 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006236 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.018659 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006701 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010577 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010577 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.018659 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006701 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011087 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007016 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013087 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.019612 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008749 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.012872 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008370 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.023345 | | 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006139 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014481 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010070 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008317 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.019819 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012184 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012901 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010406 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.027122 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015135 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006075 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011137 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015239 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010070 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008317 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007016 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.019612 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008749 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.027122 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013087 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015135 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.023345 | | 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006139 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.019819 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015239 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012901 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010406 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006075 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011137 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.012872 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012184 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008370 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.005753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7676 % Double Excitation Contribution : 3.2324 % ||T1||/||T2|| : 5.4714 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 | 7 | | 0.687842 | | 7 2 | 1 1 | 4 | | 0.687842 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067865 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0704 % Double Excitation Contribution : 99.9296 % ||T1||/||T2|| : 0.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.018356 | | 7 2 | 2 1 | 5 | | -0.018357 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.649187 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.649187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9185 Printed all single excitations greater than 0.005307 Printed all double excitations greater than 0.199930 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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 0.7365575166 20.0427495782 2 0.7664248316 20.8554805596 3 1.1735885652 31.9349693534 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.521946861995062 @@ 8 2 -107.492079547083847 @@ 8 3 -107.084915813392854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4372 % Double Excitation Contribution (+/-): 0.1094 % / 0.4534 % ||T1||/||T2|| : 13.2927 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 | 7 | | 0.690935 | | 7 2 | 1 1 | 4 | | 0.690935 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003292 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003292 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003158 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003158 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004808 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004462 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.005931 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004077 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003962 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005112 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004077 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004808 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.007931 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.005931 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004462 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003989 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003962 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003552 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005112 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003243 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004728 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003243 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004728 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003667 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003667 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011303 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006996 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006368 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005844 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003339 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003398 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004117 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007695 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004126 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.004842 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004377 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004249 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004154 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003538 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003679 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003704 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003129 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003064 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003457 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005332 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003799 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003953 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004145 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006445 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003076 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007001 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.008769 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003801 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005289 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004067 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009056 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003300 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003309 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003283 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005191 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006996 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011303 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003538 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006368 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005844 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003339 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003398 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004117 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004126 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004842 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004377 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004249 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004154 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007695 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003679 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003704 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003953 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003129 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003064 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003283 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007001 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.008769 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004067 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009056 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003300 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003801 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005289 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003457 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005332 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004145 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006445 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003800 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003076 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003309 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005191 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003411 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004555 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006763 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003159 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.009619 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004291 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006432 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003817 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004169 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006661 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011292 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004582 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007390 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005033 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003217 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004092 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.009495 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004036 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006407 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005409 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004363 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.013413 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005808 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005587 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007575 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005033 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003217 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004092 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004363 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003411 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.007931 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.009619 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004291 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.013413 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004555 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006763 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003159 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005808 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006661 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011292 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.009495 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003989 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007575 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003552 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006407 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005409 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005587 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006432 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004036 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003817 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004169 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004582 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199436 Printed all double excitations greater than 0.003001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0338 % Double Excitation Contribution (+/-): 0.1380 % / 0.8281 % ||T1||/||T2|| : 10.1242 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 | 7 | | -0.693318 | | 7 2 | 1 1 | 4 | | 0.693318 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.035081 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.035081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199031 Printed all double excitations greater than 0.019659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0499 % Double Excitation Contribution (+/-): 0.5187 % / 97.4314 % ||T1||/||T2|| : 0.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.112302 | | 8 1 | 1 3 | 3 | | -0.087978 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.674298 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.674298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.028635 Printed all double excitations greater than 0.197939 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -108.2585043786415611 Iter. 1: Coupled cluster CC3 energy : -108.2633883882462271 Iter. 2: Coupled cluster CC3 energy : -108.2635493173618784 Iter. 3: Coupled cluster CC3 energy : -108.2636328682683597 Iter. 4: Coupled cluster CC3 energy : -108.2636336777596284 Iter. 5: Coupled cluster CC3 energy : -108.2636336139277660 Iter. 6: Coupled cluster CC3 energy : -108.2636336723378889 Iter. 7: Coupled cluster CC3 energy : -108.2636336690022461 CC3 energy converged to within 0.10D-07 is -108.263633669002 Final 2-norm of the CC vector function: 8.52938122D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2585043786 Total CC3 energy: -108.2636336690 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.094446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9035309893 24.5863288944 2 0.9749585668 26.5299721500 3 1.0931691464 29.7466456485 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.360102679740834 @@ 1 2 -107.288675102202689 @@ 1 3 -107.170464522628507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0404 % Double Excitation Contribution : 4.9596 % ||T1||/||T2|| : 4.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.301251 | | 5 5 | 1 2 | 26 | | 0.896484 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059857 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051821 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060352 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.068126 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.068126 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194977 Printed all double excitations greater than 0.044540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9408 % Double Excitation Contribution : 6.0592 % ||T1||/||T2|| : 3.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.896036 | | 5 5 | 1 2 | 26 | | -0.325761 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061668 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061823 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061823 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089507 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193846 Printed all double excitations greater than 0.049231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8542 % Double Excitation Contribution : 6.1458 % ||T1||/||T2|| : 3.9079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.928054 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.068399 | | 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.049992 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.068399 | | 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.049992 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.081735 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.081735 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.193757 Printed all double excitations greater than 0.049581 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.093169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903530 24.586303 2 0.974957 26.529938 3 1.093169 29.746633 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.170464990100044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0404 % Double Excitation Contribution : 4.9596 % ||T1||/||T2|| : 4.3775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.301246 | | 5 5 | 1 2 | 26 | | 0.896486 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059856 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051821 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060353 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.068126 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.068126 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.194977 Printed all double excitations greater than 0.044540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9408 % Double Excitation Contribution : 6.0592 % ||T1||/||T2|| : 3.9375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.896039 | | 5 5 | 1 2 | 26 | | -0.325751 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061668 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061822 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061822 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089507 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.193846 Printed all double excitations greater than 0.049231 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8542 % Double Excitation Contribution : 6.1458 % ||T1||/||T2|| : 3.9079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.928054 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.068399 | | 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.049992 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.068399 | | 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.049992 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.081735 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.081735 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.051077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.193757 Printed all double excitations greater than 0.049581 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= 0.974957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903514 24.585874 2 0.974954 26.529837 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.288680061620582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0677 % Double Excitation Contribution : 4.9323 % ||T1||/||T2|| : 4.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.301329 | | 5 5 | 1 2 | 26 | | 0.896632 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059752 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051717 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060124 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.067770 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.067770 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044418 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9852 % Double Excitation Contribution : 6.0148 % ||T1||/||T2|| : 3.9529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.896270 | | 5 5 | 1 2 | 26 | | -0.325800 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061468 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.061386 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.061386 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.089120 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.089120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.193892 Printed all double excitations greater than 0.049050 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.903514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.903506 24.585642 Converged root to diff. 0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.360127910055098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.5856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0818 % Double Excitation Contribution : 4.9182 % ||T1||/||T2|| : 4.3969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.301271 | | 5 5 | 1 2 | 26 | | 0.896743 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.059686 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.051650 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.060001 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.067583 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.067583 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.195020 Printed all double excitations greater than 0.044354 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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= 1.011770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8083968449 21.9975971418 2 0.9586226725 26.0854498528 3 1.0113175422 27.5193501994 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.455236824060805 @@ 1 2 -107.305010996537334 @@ 1 3 -107.252316126791101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2569 % Double Excitation Contribution (+/-): 0.1451 % / 0.5979 % ||T1||/||T2|| : 11.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.490166 | | 1 1 | 2 3 | 12 | | -0.215266 | | 5 5 | 1 2 | 26 | | 0.832874 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017915 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021740 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021740 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019135 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2152 % Double Excitation Contribution (+/-): 0.3952 % / 1.3896 % ||T1||/||T2|| : 7.4181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.850100 | | 1 1 | 2 3 | 12 | | 0.270676 | | 5 5 | 1 2 | 26 | | -0.410903 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037458 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031527 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031527 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042475 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1971 % Double Excitation Contribution (+/-): 0.5033 % / 1.2996 % ||T1||/||T2|| : 7.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.817156 | | 2 2 | 1 1 | 16 | | -0.300900 | | 3 3 | 1 1 | 18 | | -0.300900 | | 5 5 | 1 2 | 26 | | 0.321148 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028382 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028382 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037740 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 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= 1.011318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808397 21.997590 2 0.958622 26.085423 3 1.011317 27.519327 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.252316979222314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2569 % Double Excitation Contribution (+/-): 0.1451 % / 0.5979 % ||T1||/||T2|| : 11.5576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.490165 | | 1 1 | 2 3 | 12 | | -0.215266 | | 5 5 | 1 2 | 26 | | 0.832875 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017915 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021740 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021740 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019135 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199256 Printed all double excitations greater than 0.017240 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2152 % Double Excitation Contribution (+/-): 0.3952 % / 1.3896 % ||T1||/||T2|| : 7.4181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.850102 | | 1 1 | 2 3 | 12 | | 0.270670 | | 5 5 | 1 2 | 26 | | -0.410905 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037458 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031527 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031527 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042475 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198207 Printed all double excitations greater than 0.026720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1971 % Double Excitation Contribution (+/-): 0.5033 % / 1.2996 % ||T1||/||T2|| : 7.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.817159 | | 2 2 | 1 1 | 16 | | -0.300901 | | 3 3 | 1 1 | 18 | | -0.300901 | | 5 5 | 1 2 | 26 | | 0.321143 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028382 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028382 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037740 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198189 Printed all double excitations greater than 0.026855 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.958622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808391 21.997451 2 0.958609 26.085070 Converged root to diff. 0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.305024952504709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2581 % Double Excitation Contribution (+/-): 0.1449 % / 0.5971 % ||T1||/||T2|| : 11.5664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.490155 | | 1 1 | 2 3 | 12 | | -0.215229 | | 5 5 | 1 2 | 26 | | 0.832899 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017894 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021710 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021710 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019118 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199257 Printed all double excitations greater than 0.017227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2201 % Double Excitation Contribution (+/-): 0.3939 % / 1.3860 % ||T1||/||T2|| : 7.4285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.850153 | | 1 1 | 2 3 | 12 | | 0.270597 | | 5 5 | 1 2 | 26 | | -0.410914 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.037405 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031457 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031457 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042408 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026683 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.808391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.808383 21.997231 Converged root to diff. 0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.455250295542683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2617 % Double Excitation Contribution (+/-): 0.1440 % / 0.5943 % ||T1||/||T2|| : 11.5950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.490102 | | 1 1 | 2 3 | 12 | | -0.215174 | | 5 5 | 1 2 | 26 | | 0.832970 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.017828 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021612 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021612 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.019044 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.019044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017185 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.165582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6496373959 17.6775327774 2 0.9270097595 25.2252187320 3 1.1627676426 31.6405170684 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.613996273088674 @@ 2 2 -107.336623909507821 @@ 2 3 -107.100866026450817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0772 % Double Excitation Contribution : 5.9228 % ||T1||/||T2|| : 3.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.960767 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137954 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053134 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091089 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053757 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.049274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0580 % Double Excitation Contribution : 4.9420 % ||T1||/||T2|| : 4.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.970112 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076641 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049455 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075742 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2592 % Double Excitation Contribution : 4.7408 % ||T1||/||T2|| : 4.4826 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 | 7 | | 0.971618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.066342 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051341 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.075467 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068787 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.061947 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.062059 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.050599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043547 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.162768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649637 17.677530 2 0.927008 25.225183 3 1.162770 31.640572 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.100864021833658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0772 % Double Excitation Contribution : 5.9228 % ||T1||/||T2|| : 3.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.960767 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137954 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053134 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091089 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053757 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.049274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0580 % Double Excitation Contribution : 4.9420 % ||T1||/||T2|| : 4.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.970112 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076641 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049455 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075742 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2592 % Double Excitation Contribution : 4.7408 % ||T1||/||T2|| : 4.4826 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 | 7 | | 0.971618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.066342 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.051341 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.075467 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.068787 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.061947 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.062059 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.050599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043547 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= 0.927008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649682 17.678754 2 0.926982 25.224470 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.336651414251094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1423 % Double Excitation Contribution : 5.8577 % ||T1||/||T2|| : 4.0089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.961125 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.136851 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.053010 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.090247 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053479 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.048890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194054 Printed all double excitations greater than 0.048405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1106 % Double Excitation Contribution : 4.8894 % ||T1||/||T2|| : 4.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.970391 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.076212 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.049077 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045571 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075201 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.079331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044224 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649738 17.680263 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.613895941623184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2069 % Double Excitation Contribution : 5.7931 % ||T1||/||T2|| : 4.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.961480 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.135749 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052869 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.089425 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.053206 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.048489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048138 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.143989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5478413058 14.9075202580 2 0.8993659843 24.4729933450 3 1.1417192941 31.0677623710 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.715792363209133 @@ 2 2 -107.364267684670182 @@ 2 3 -107.121914374929048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9369 % Double Excitation Contribution (+/-): 0.1822 % / 0.8809 % ||T1||/||T2|| : 9.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979933 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024429 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024661 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044667 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023457 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2539 % / 1.0586 % ||T1||/||T2|| : 8.6712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.984221 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039191 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.1803 % / 0.9895 % ||T1||/||T2|| : 9.1915 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 | 7 | | 0.981316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026902 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026393 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.026363 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036618 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.032660 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.141719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547840 14.907472 2 0.899363 24.472920 3 1.141719 31.067753 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.121914730018062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9369 % Double Excitation Contribution (+/-): 0.1822 % / 0.8809 % ||T1||/||T2|| : 9.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.979933 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024429 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024661 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044667 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023457 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2539 % / 1.0586 % ||T1||/||T2|| : 8.6712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.984221 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039191 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.1803 % / 0.9895 % ||T1||/||T2|| : 9.1915 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 | 7 | | 0.981316 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026902 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.026393 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.026363 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.036618 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.032660 | | 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 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= 0.899363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547854 14.907861 2 0.899338 24.472233 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.364295632805877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9464 % Double Excitation Contribution (+/-): 0.1807 % / 0.8730 % ||T1||/||T2|| : 9.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980003 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024249 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024458 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.044319 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023396 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7005 % Double Excitation Contribution (+/-): 0.2512 % / 1.0484 % ||T1||/||T2|| : 8.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.984309 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025374 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.038929 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.038840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022800 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547887 14.908757 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.715746897786431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9580 % Double Excitation Contribution (+/-): 0.1789 % / 0.8631 % ||T1||/||T2|| : 9.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.980091 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.024033 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024210 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.043866 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023309 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020416 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.165582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6496373959 17.6775327774 2 0.9270097595 25.2252187320 3 1.1627676426 31.6405170684 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.613996273088674 @@ 3 2 -107.336623909507793 @@ 3 3 -107.100866026450817 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0772 % Double Excitation Contribution : 5.9228 % ||T1||/||T2|| : 3.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.960767 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091089 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137954 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053134 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053757 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.049274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0580 % Double Excitation Contribution : 4.9420 % ||T1||/||T2|| : 4.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.970112 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076641 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049455 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079958 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2592 % Double Excitation Contribution : 4.7408 % ||T1||/||T2|| : 4.4826 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 | 8 | | 0.971618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.066342 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.075467 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068787 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051341 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.061947 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.062059 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.050599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043547 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.162768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649637 17.677530 2 0.927008 25.225183 3 1.162770 31.640572 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.100864021833658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0772 % Double Excitation Contribution : 5.9228 % ||T1||/||T2|| : 3.9855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.960767 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091089 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137954 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053134 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053757 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.049274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.193987 Printed all double excitations greater than 0.048674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0580 % Double Excitation Contribution : 4.9420 % ||T1||/||T2|| : 4.3858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.970112 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076641 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049455 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045828 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079958 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2592 % Double Excitation Contribution : 4.7408 % ||T1||/||T2|| : 4.4826 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 | 8 | | 0.971618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.066342 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.075467 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.068787 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.051341 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.061947 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.062059 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.050599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043547 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= 0.927008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649682 17.678754 2 0.926982 25.224470 Converged root to diff. 0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.336651414251079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1423 % Double Excitation Contribution : 5.8577 % ||T1||/||T2|| : 4.0089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.961125 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.090247 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.136851 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.053010 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053479 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.048890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194054 Printed all double excitations greater than 0.048405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1106 % Double Excitation Contribution : 4.8894 % ||T1||/||T2|| : 4.4105 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.970391 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.076212 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.049077 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045571 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.079331 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195049 Printed all double excitations greater than 0.044224 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.649682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.649738 17.680263 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.613895941623184 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2069 % Double Excitation Contribution : 5.7931 % ||T1||/||T2|| : 4.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.961480 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.089425 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.135749 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052869 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.053206 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.048489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194121 Printed all double excitations greater than 0.048138 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.143989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5478413058 14.9075202580 2 0.8993659843 24.4729933450 3 1.1417192941 31.0677623710 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.715792363209118 @@ 3 2 -107.364267684670168 @@ 3 3 -107.121914374929062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9369 % Double Excitation Contribution (+/-): 0.1822 % / 0.8809 % ||T1||/||T2|| : 9.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979933 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044667 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023457 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024429 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027156 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2539 % / 1.0586 % ||T1||/||T2|| : 8.6712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.984221 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039122 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.1803 % / 0.9895 % ||T1||/||T2|| : 9.1915 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 | 8 | | 0.981316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026902 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.026363 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036618 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026393 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.032660 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.141719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547840 14.907472 2 0.899363 24.472920 3 1.141719 31.067753 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.121914730018077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9369 % Double Excitation Contribution (+/-): 0.1822 % / 0.8809 % ||T1||/||T2|| : 9.6471 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.979933 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044667 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023457 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024429 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027156 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198934 Printed all double excitations greater than 0.020621 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6875 % Double Excitation Contribution (+/-): 0.2539 % / 1.0586 % ||T1||/||T2|| : 8.6712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.984221 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025481 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039122 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.0678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.1803 % / 0.9895 % ||T1||/||T2|| : 9.1915 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 | 8 | | 0.981316 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026902 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.026363 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.036618 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.026393 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.032660 | | 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 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= 0.899363 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547854 14.907861 2 0.899338 24.472233 Converged root to diff. 0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.364295632805863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9464 % Double Excitation Contribution (+/-): 0.1807 % / 0.8730 % ||T1||/||T2|| : 9.6906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980003 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.044319 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023396 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024249 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027005 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7005 % Double Excitation Contribution (+/-): 0.2512 % / 1.0484 % ||T1||/||T2|| : 8.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.984309 | +-----------------------------------------------------------------------------+ | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.025374 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.038840 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.038929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022800 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.547854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.547887 14.908757 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.715746897786417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9580 % Double Excitation Contribution (+/-): 0.1789 % / 0.8631 % ||T1||/||T2|| : 9.7453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.980091 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.043866 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023309 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.024033 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026834 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198955 Printed all double excitations greater than 0.020416 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 1.176665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1019248645 29.9849008585 2 1.1118133560 30.2539803986 3 1.1151199730 30.3439580246 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.161708804498630 @@ 4 2 -107.151820313048106 @@ 4 3 -107.148513696036645 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.9849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5440 % Double Excitation Contribution : 99.4560 % ||T1||/||T2|| : 0.0740 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 | 6 | | 0.026406 | | 3 2 | 1 1 | 4 | | 0.026406 | | 4 1 | 1 3 | 3 | | -0.052673 | | 8 5 | 1 2 | 9 | | 0.035609 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.627825 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.014751 Printed all double excitations greater than 0.199455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1295 % Double Excitation Contribution : 3.8705 % ||T1||/||T2|| : 4.9836 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 | 6 | | 0.693276 | | 3 2 | 1 1 | 4 | | 0.693276 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040967 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0689 % Double Excitation Contribution : 3.9311 % ||T1||/||T2|| : 4.9435 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 | 6 | | 0.693068 | | 3 2 | 1 1 | 4 | | -0.693068 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.043455 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.043455 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043332 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196030 Printed all double excitations greater than 0.039654 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= 1.115120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103154 30.018345 2 1.111868 30.255464 3 1.115174 30.345434 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.148459445333827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5886 % Double Excitation Contribution : 99.4114 % ||T1||/||T2|| : 0.0769 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 | 6 | | 0.030204 | | 3 2 | 1 1 | 4 | | 0.030204 | | 4 1 | 1 3 | 3 | | -0.052780 | | 8 5 | 1 2 | 9 | | 0.035668 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628150 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.015343 Printed all double excitations greater than 0.199411 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1156 % Double Excitation Contribution : 3.8844 % ||T1||/||T2|| : 4.9744 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 | 6 | | 0.693225 | | 3 2 | 1 1 | 4 | | 0.693225 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040922 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0795 % Double Excitation Contribution : 3.9205 % ||T1||/||T2|| : 4.9505 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 | 6 | | 0.693107 | | 3 2 | 1 1 | 4 | | -0.693107 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | -0.043292 | | 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.043292 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.043193 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | -0.043193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196040 Printed all double excitations greater than 0.039600 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.111868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103218 30.020078 2 1.111870 30.255527 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.151763492709762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5913 % Double Excitation Contribution : 99.4087 % ||T1||/||T2|| : 0.0771 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 | 6 | | 0.030434 | | 3 2 | 1 1 | 4 | | 0.030434 | | 4 1 | 1 3 | 3 | | -0.052780 | | 8 5 | 1 2 | 9 | | 0.035666 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628143 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.731073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.015380 Printed all double excitations greater than 0.199408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 30.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1142 % Double Excitation Contribution : 3.8858 % ||T1||/||T2|| : 4.9734 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 | 6 | | 0.693220 | | 3 2 | 1 1 | 4 | | 0.693220 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.040922 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.040922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039425 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103386 30.024672 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.103386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.103383 30.024583 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.160250530951828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 30.0246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5919 % Double Excitation Contribution : 99.4081 % ||T1||/||T2|| : 0.0772 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 | 6 | | 0.030463 | | 3 2 | 1 1 | 4 | | 0.030463 | | 4 1 | 1 3 | 3 | | -0.052792 | | 8 5 | 1 2 | 9 | | 0.035678 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.628243 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.730965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.015387 Printed all double excitations greater than 0.199407 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 1.148706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0729491139 29.1964305756 2 1.0897406960 29.6533527674 3 1.1162221260 30.3739491337 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.190684555120697 @@ 4 2 -107.173892973028643 @@ 4 3 -107.147411543022457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.1964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0542 % Double Excitation Contribution (+/-): 0.7371 % / 99.2087 % ||T1||/||T2|| : 0.0233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.016444 | | 3 2 | 1 1 | 4 | | -0.016444 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622268 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.733184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.004656 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9767 % Double Excitation Contribution (+/-): 0.1566 % / 0.8668 % ||T1||/||T2|| : 9.8345 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 | 6 | | 0.703420 | | 3 2 | 1 1 | 4 | | 0.703420 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004389 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004552 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004389 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005157 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004552 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005157 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006364 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008221 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005561 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010900 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006935 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006628 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011873 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007144 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019200 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007353 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005561 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010900 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006364 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006935 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008221 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004188 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007258 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004188 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008557 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007258 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008164 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011203 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017772 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006628 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011873 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019200 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007144 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007353 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008164 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011203 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017772 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005328 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006940 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016378 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004483 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014758 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009451 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016100 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004691 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007155 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010683 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012851 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004862 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005387 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011945 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004395 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005582 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006940 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010683 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012851 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011945 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004395 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005582 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005328 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014758 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016378 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004483 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009451 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016100 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004691 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007155 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004862 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005387 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007279 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006531 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005643 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004116 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020069 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008269 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007279 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006531 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004557 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004743 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004335 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005643 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004116 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020069 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008269 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004743 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004335 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004557 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006420 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006420 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007419 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008845 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004695 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008626 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005188 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007869 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013575 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008758 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008219 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008626 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005188 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008219 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007419 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007869 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013575 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008758 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008845 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.004046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8304 % Double Excitation Contribution (+/-): 0.1693 % / 1.0003 % ||T1||/||T2|| : 9.1925 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 | 6 | | -0.702960 | | 3 2 | 1 1 | 4 | | 0.702960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009994 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004509 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.006000 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004645 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004509 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007318 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.006000 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.005140 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005336 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004645 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005336 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006685 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008497 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008497 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007345 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007638 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.013231 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007389 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.020473 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007462 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008497 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006685 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007345 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008497 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005157 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005962 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004750 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005962 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006511 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004750 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004750 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004750 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008688 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012830 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019144 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007638 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.013231 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.020473 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007389 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007462 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008688 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012830 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.019144 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.009211 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006985 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005730 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006985 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018907 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004522 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.016304 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009133 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016111 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004533 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007034 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006985 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010426 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012766 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004950 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005486 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004476 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011865 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004476 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004476 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005716 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006985 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.010426 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012766 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011865 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004476 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005716 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005730 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.016304 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018907 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004522 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009133 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016111 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004533 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007034 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004950 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005486 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005486 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005486 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007604 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006893 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005397 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.020924 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008390 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007604 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006893 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004869 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004438 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005397 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020924 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008390 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004869 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004438 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006671 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006671 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006068 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008358 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005947 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008195 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004785 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009169 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007494 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.015440 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011287 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008608 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007494 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008195 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004785 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008608 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006068 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009169 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.015440 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011287 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008358 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.004326 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= 1.116222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.073608 29.214371 2 1.089764 29.653984 3 1.116253 30.374798 Converged root to diff. -0.000031 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.147380334641014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0555 % Double Excitation Contribution (+/-): 0.7379 % / 99.2066 % ||T1||/||T2|| : 0.0236 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 | 6 | | 0.016637 | | 3 2 | 1 1 | 4 | | -0.016637 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622509 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.004711 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9778 % Double Excitation Contribution (+/-): 0.1564 % / 0.8659 % ||T1||/||T2|| : 9.8400 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 | 6 | | 0.703424 | | 3 2 | 1 1 | 4 | | 0.703424 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004387 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004553 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004387 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005160 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004553 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005160 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006361 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008220 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005560 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010898 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006930 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006624 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011868 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007144 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019173 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007348 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005560 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010898 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006361 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006930 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008220 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004186 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007255 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004186 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008553 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007255 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008156 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011193 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017762 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006624 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011868 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019173 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007144 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007348 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008156 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011193 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017762 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005327 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006938 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016367 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004484 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014749 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009444 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016092 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004688 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007153 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010675 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012844 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004861 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005386 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011939 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004395 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005575 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006938 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010675 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012844 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011939 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004395 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005575 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005327 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014749 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016367 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004484 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009444 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016092 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004688 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007153 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004861 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005386 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007277 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006531 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005641 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004116 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020049 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008265 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007277 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006531 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004556 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004740 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004335 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005641 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004116 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020049 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008265 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004740 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004335 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004556 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006424 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006424 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007415 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008839 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004692 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008620 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005187 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007864 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013569 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008759 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008216 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008620 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005187 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008216 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007415 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007864 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013569 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008759 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008839 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.004044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.3748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8322 % Double Excitation Contribution (+/-): 0.1690 % / 0.9988 % ||T1||/||T2|| : 9.1995 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 | 6 | | -0.702966 | | 3 2 | 1 1 | 4 | | 0.702966 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009994 | | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004507 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005994 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004644 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | 0.004507 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.007312 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005994 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.005133 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005337 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.004644 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.005337 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006680 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008496 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008496 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007338 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.007634 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.013225 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007388 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.020444 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007454 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.008496 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | -0.006680 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007338 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.008496 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005151 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005955 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004750 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005955 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006506 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004750 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004750 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004750 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008678 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012821 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019129 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.007634 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.013225 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.020444 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.007388 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007454 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008678 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012821 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.019129 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.009228 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.006984 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005730 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006984 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018893 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004522 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.016291 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009122 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016099 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004532 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007035 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.006984 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010413 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012756 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004949 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005484 | | 2 1 3 1 | 1 4 1 2 | 6 9 | (-) 402 | -0.004474 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011857 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004474 | | 8 1 5 1 | 1 4 1 2 | 8 9 | (-) 404 | 0.004474 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005713 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.006984 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.010413 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.012756 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011857 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | 0.004474 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005713 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.005730 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.016291 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018893 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004522 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.009122 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.016099 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.004532 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.007035 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004949 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005484 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005484 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005484 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007589 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006892 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005394 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.020881 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.008378 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007589 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006892 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | -0.004865 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | 0.004438 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005394 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020881 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008378 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004865 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004438 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006672 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006672 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006066 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008355 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005947 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008181 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.004784 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009164 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.007490 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.015431 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.011285 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008599 | | 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.007490 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008181 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.004784 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008599 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006066 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009164 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.015431 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.011285 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.008355 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.004323 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.089764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.074136 29.228725 2 1.089787 29.654612 Converged root to diff. -0.000023 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.173846688545837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0559 % Double Excitation Contribution (+/-): 0.7384 % / 99.2058 % ||T1||/||T2|| : 0.0236 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 | 6 | | 0.016693 | | 3 2 | 1 1 | 4 | | -0.016693 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622709 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.004727 Printed all double excitations greater than 0.199944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9792 % Double Excitation Contribution (+/-): 0.1562 % / 0.8646 % ||T1||/||T2|| : 9.8470 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 | 6 | | 0.703429 | | 3 2 | 1 1 | 4 | | 0.703429 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004387 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004553 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004387 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005159 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004553 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005159 | | 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006356 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008220 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005560 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010897 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006924 | | 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004803 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006621 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011864 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007143 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019135 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007340 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005560 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010897 | | 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004803 | | 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006356 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006924 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008220 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004186 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.007254 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004186 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008553 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.007254 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.008145 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.011179 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.017747 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006621 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011864 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019135 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007143 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.007340 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008145 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011179 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.017747 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.005326 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006937 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016358 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004485 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014741 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.009434 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.016080 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004687 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.007153 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.010664 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.012834 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004860 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005385 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011933 | | 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004393 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005574 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006937 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.010664 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.012834 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011933 | | 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004393 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005574 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005326 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.014741 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.016358 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.009434 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.016080 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004687 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.007153 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004860 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005385 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007272 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.006530 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005641 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.004115 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020016 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.008258 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | 0.007272 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.006530 | | 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004555 | | 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004736 | | 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004334 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005641 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004115 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020016 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.008258 | | 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004736 | | 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004334 | | 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004555 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006422 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006422 | | 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007407 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.008836 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005852 | | 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004690 | | 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008608 | | 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005184 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.007861 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013565 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008758 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008209 | | 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | 0.008608 | | 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | -0.005184 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.008209 | | 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | -0.007407 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.007861 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.013565 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.008758 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.008836 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.005852 | | 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | 0.004690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.004041 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.074136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.074443 29.237093 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.074443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.074437 29.236929 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.189196254306765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0560 % Double Excitation Contribution (+/-): 0.7382 % / 99.2058 % ||T1||/||T2|| : 0.0237 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 | 6 | | 0.016708 | | 3 2 | 1 1 | 4 | | -0.016708 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.622753 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.732630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.004731 Printed all double excitations greater than 0.199944 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.925053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7759749077 21.1153513516 2 0.8631313009 23.4869974519 3 0.9214891128 25.0749942947 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.487658761270453 @@ 5 2 -107.400502368123000 @@ 5 3 -107.342144556164129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2033 % Double Excitation Contribution : 3.7967 % ||T1||/||T2|| : 5.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.685836 | | 7 3 | 1 1 | 22 | | -0.685836 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079518 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1661 % Double Excitation Contribution : 4.8339 % ||T1||/||T2|| : 4.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.234473 | | 5 1 | 1 3 | 13 | | 0.856258 | | 6 2 | 1 1 | 19 | | -0.268477 | | 7 3 | 1 1 | 22 | | -0.268477 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.071089 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050385 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082390 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046774 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047867 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4192 % Double Excitation Contribution : 4.5808 % ||T1||/||T2|| : 4.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.331266 | | 1 5 | 2 2 | 31 | | 0.314172 | | 5 1 | 1 3 | 13 | | 0.302184 | | 6 2 | 1 1 | 19 | | 0.568159 | | 7 3 | 1 1 | 22 | | 0.568159 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.044528 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046860 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.044528 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046860 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057450 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042806 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= 0.921489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.775978 21.115448 2 0.863130 23.486975 3 0.921491 25.075059 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.342142196228494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2033 % Double Excitation Contribution : 3.7967 % ||T1||/||T2|| : 5.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.685836 | | 7 3 | 1 1 | 22 | | -0.685836 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079518 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196167 Printed all double excitations greater than 0.038970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1661 % Double Excitation Contribution : 4.8339 % ||T1||/||T2|| : 4.4370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.234480 | | 5 1 | 1 3 | 13 | | 0.856264 | | 6 2 | 1 1 | 19 | | -0.268466 | | 7 3 | 1 1 | 22 | | -0.268466 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.071090 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050385 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082391 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046775 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047867 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4192 % Double Excitation Contribution : 4.5808 % ||T1||/||T2|| : 4.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.331263 | | 1 5 | 2 2 | 31 | | 0.314174 | | 5 1 | 1 3 | 13 | | 0.302172 | | 6 2 | 1 1 | 19 | | 0.568163 | | 7 3 | 1 1 | 22 | | 0.568163 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.044528 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046860 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.044528 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046860 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057451 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195366 Printed all double excitations greater than 0.042806 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= 0.863130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776045 21.117268 2 0.863141 23.487270 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.400492335402376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2148 % Double Excitation Contribution : 3.7852 % ||T1||/||T2|| : 5.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.685878 | | 7 3 | 1 1 | 22 | | -0.685878 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079278 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1787 % Double Excitation Contribution : 4.8213 % ||T1||/||T2|| : 4.4431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.234427 | | 5 1 | 1 3 | 13 | | 0.856369 | | 6 2 | 1 1 | 19 | | -0.268446 | | 7 3 | 1 1 | 22 | | -0.268446 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.070998 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.050327 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082257 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.046677 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.047842 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.046677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195119 Printed all double excitations greater than 0.043915 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.776045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.776141 21.119863 Converged root to diff. -0.000095 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.487492954444534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2306 % Double Excitation Contribution : 3.7694 % ||T1||/||T2|| : 5.0526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.685935 | | 7 3 | 1 1 | 22 | | -0.685935 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078943 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196194 Printed all double excitations greater than 0.038830 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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= 0.805446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6931499284 18.8615690173 2 0.7362486518 20.0343449378 3 0.8054617733 21.9177297805 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.570483740583214 @@ 5 2 -107.527385017215707 @@ 5 3 -107.458171895674454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4276 % Double Excitation Contribution (+/-): 0.1445 % / 0.4279 % ||T1||/||T2|| : 13.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.680767 | | 7 3 | 1 1 | 22 | | 0.680767 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004899 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004899 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004523 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004818 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003139 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007159 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011222 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013930 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011011 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006782 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003383 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005088 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008356 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004914 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003397 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004860 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004774 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007839 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003570 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003119 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004523 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004818 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003139 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007159 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011222 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003397 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004860 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004774 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007839 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006599 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003064 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009207 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011011 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004687 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003119 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003570 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007947 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013930 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006782 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003383 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005088 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008356 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004914 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004172 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004172 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003735 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003735 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011347 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011347 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003672 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003672 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006763 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005789 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003258 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003083 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003564 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004865 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004389 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004432 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007670 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007670 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003450 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004335 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003158 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004255 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006409 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007929 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007519 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003072 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004622 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004526 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009441 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003427 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009441 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003427 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003508 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007315 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005333 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011347 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011347 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003672 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006763 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005789 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003258 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003083 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007670 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003564 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004865 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004389 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004432 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003672 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007670 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003450 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004335 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003158 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007929 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007519 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004526 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004255 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006409 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009441 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003427 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003072 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004622 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007315 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009441 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003427 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003508 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005333 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004818 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004818 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009207 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006599 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004687 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007947 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3824 % Double Excitation Contribution (+/-): 0.1224 % / 0.4952 % ||T1||/||T2|| : 12.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.690793 | | 7 3 | 1 1 | 22 | | -0.690793 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003348 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003348 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004741 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003551 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004922 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003189 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007720 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012661 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003239 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004133 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014324 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011280 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010229 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010466 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005705 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006675 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005472 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003986 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004300 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004756 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007631 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003231 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008773 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005665 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004741 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003551 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004922 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003189 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007720 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012661 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003986 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004300 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004756 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007631 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004240 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008773 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003239 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004133 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008885 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011280 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005665 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003231 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010229 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014324 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010466 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005705 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006675 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005472 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003796 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003796 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003245 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003245 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011626 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007209 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006741 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006036 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003530 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003441 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004372 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005039 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004498 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004603 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007868 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003979 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004009 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003222 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004035 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005383 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004222 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006645 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007825 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009504 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004041 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005506 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004128 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003318 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009250 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003356 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003321 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003793 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007209 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011626 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006741 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006036 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003530 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003441 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004372 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005039 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004498 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004603 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007868 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003979 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004009 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004035 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003222 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005383 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003793 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007825 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009504 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004128 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004222 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006645 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004041 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005506 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003318 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009250 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003356 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003321 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004633 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007003 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005222 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006576 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004633 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007003 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005222 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008885 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004240 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0833 % Double Excitation Contribution (+/-): 0.1633 % / 0.7534 % ||T1||/||T2|| : 10.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.438560 | | 5 1 | 1 3 | 13 | | 0.856964 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.020715 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.025188 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.025188 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.020942 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.020942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019149 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= 0.805462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693150 18.861569 2 0.736249 20.034345 3 0.805462 21.917730 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.458171884788200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4276 % Double Excitation Contribution (+/-): 0.1445 % / 0.4279 % ||T1||/||T2|| : 13.1798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.680767 | | 7 3 | 1 1 | 22 | | 0.680767 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004899 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004899 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004523 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004818 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003139 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007159 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011222 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013930 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011011 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006782 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003383 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005088 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008356 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004914 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003397 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004860 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004774 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007839 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003570 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003119 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004523 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004818 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003139 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007159 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011222 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003397 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004860 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004774 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007839 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006599 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003064 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009207 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.011011 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004687 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003119 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003570 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007947 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013930 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006782 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003383 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005088 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008356 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004914 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004172 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004172 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003735 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003735 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011347 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011347 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003672 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003672 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006763 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005789 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003258 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003083 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003564 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004865 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004389 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004432 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007670 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007670 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003450 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004335 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003158 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004255 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006409 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007929 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007519 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003072 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004622 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004526 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009441 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003427 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009441 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003427 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003508 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007315 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005333 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011347 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011347 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003672 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006763 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005789 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003258 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003083 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007670 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003564 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004865 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004389 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004432 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003672 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007670 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003450 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004335 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003158 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007929 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007519 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004526 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004255 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006409 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009441 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003427 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003072 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004622 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007315 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009441 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003427 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003508 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005333 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004818 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004818 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009207 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006599 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004687 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007947 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.003026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3824 % Double Excitation Contribution (+/-): 0.1224 % / 0.4952 % ||T1||/||T2|| : 12.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.690793 | | 7 3 | 1 1 | 22 | | -0.690793 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003348 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003348 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004741 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003551 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004922 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003189 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007720 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012661 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003239 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004133 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014324 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011280 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010229 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010466 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005705 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006675 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005472 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003986 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004300 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004756 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007631 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003231 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008773 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005665 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004741 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003551 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004922 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003189 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007720 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012661 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003986 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004300 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004756 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007631 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004240 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008773 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003239 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004133 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008885 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011280 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005665 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003231 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010229 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014324 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010466 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005705 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006675 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005472 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003796 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003796 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003245 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003245 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011626 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007209 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006741 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006036 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003530 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003441 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004372 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005039 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004498 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004603 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007868 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003979 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004009 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003222 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004035 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005383 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004222 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006645 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007825 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009504 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004041 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005506 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004128 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003318 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009250 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003356 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003321 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003793 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007209 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011626 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006741 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006036 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003530 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003441 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004372 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005039 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004498 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004603 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007868 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003979 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004009 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004035 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003222 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005383 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003793 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007825 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009504 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004128 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004222 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006645 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004041 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005506 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003318 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009250 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003356 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003321 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004633 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007003 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005222 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006576 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004633 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007003 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005222 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008885 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004240 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0833 % Double Excitation Contribution (+/-): 0.1633 % / 0.7534 % ||T1||/||T2|| : 10.3966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.438560 | | 5 1 | 1 3 | 13 | | 0.856964 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.020715 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.025188 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.025188 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.020942 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.020942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019149 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= 0.736249 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693164 18.861943 2 0.736273 20.034999 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.527360997098697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4285 % Double Excitation Contribution (+/-): 0.1443 % / 0.4273 % ||T1||/||T2|| : 13.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.680770 | | 7 3 | 1 1 | 22 | | 0.680770 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004896 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004896 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004514 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004816 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003138 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007144 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011202 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013913 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010996 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006770 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003378 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005087 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008348 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004913 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003392 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004853 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004770 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007833 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003571 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003120 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004514 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004816 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003138 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007144 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011202 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003392 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004853 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004770 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007833 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006588 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003063 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009191 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010996 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004686 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003120 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003571 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007945 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013913 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006770 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003378 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005087 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008348 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004913 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004170 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004170 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003733 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003733 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011342 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011342 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003671 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003671 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006757 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005786 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003255 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003082 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003560 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004861 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004388 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004427 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007668 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007668 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003446 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004330 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003156 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004253 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006407 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007914 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007509 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003066 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004620 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004525 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009438 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003426 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009438 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003426 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003507 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007314 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005334 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011342 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011342 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003671 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006757 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005786 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003255 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003082 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007668 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003560 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004861 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004388 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004427 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003671 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007668 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003446 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004330 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003156 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007914 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007509 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004525 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004253 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006407 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009438 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003426 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003066 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004620 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007314 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009438 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003426 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003507 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005334 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004816 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009191 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006588 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004686 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007945 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.003024 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3833 % Double Excitation Contribution (+/-): 0.1221 % / 0.4945 % ||T1||/||T2|| : 12.6951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.690800 | | 7 3 | 1 1 | 22 | | -0.690800 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003346 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003346 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003175 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003175 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004734 | | 6 2 2 2 | 3 2 1 1 | 21 17 | (-) 565 | 0.003549 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004919 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003188 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007702 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.012641 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003238 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.004132 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.014304 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.011259 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010228 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.010452 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005704 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006669 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005469 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003982 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004295 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004753 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007626 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003227 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003516 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.008768 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005664 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003725 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004734 | | 5 5 1 5 | 6 1 2 1 | 12 20 | (-) 658 | -0.003549 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004919 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.003188 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.007702 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.012641 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003982 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004295 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004753 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007626 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004235 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.008768 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003725 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.003238 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.004132 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008869 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011259 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003584 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005664 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003227 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003516 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010228 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.014304 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.010452 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.005704 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006669 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005469 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003793 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003793 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003244 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004723 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003244 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004723 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011621 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.007205 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003580 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006734 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.006034 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003527 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003440 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004141 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004368 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005034 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004496 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004597 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004183 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007865 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003975 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004004 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003220 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003468 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004034 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005382 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004221 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006643 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007809 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009492 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004037 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005503 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004126 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003317 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009247 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003355 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003320 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003792 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005246 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.007205 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011621 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003580 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006734 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.006034 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003527 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003440 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004141 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004368 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005034 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004496 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004597 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004183 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007865 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | -0.003975 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | 0.004004 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004034 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003220 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003468 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005382 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003792 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.007809 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009492 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.004126 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.004221 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006643 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004037 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005503 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003317 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009247 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.003355 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003320 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005246 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004631 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.007000 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.005220 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006574 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004631 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.007000 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.005220 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008869 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004235 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003584 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003141 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.693164 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.693157 18.861758 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.570476812473984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4285 % Double Excitation Contribution (+/-): 0.1443 % / 0.4273 % ||T1||/||T2|| : 13.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.680770 | | 7 3 | 1 1 | 22 | | 0.680770 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.004896 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.004896 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004514 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004816 | | 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.003138 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.007144 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.011202 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003335 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003885 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013913 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010996 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006770 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003378 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.005087 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.008348 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004913 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003392 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004853 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004770 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007833 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003571 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003120 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004514 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004816 | | 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.003138 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.007144 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.011202 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003392 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004853 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004770 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007833 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.006588 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | 0.003063 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003335 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003885 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009191 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.010996 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004686 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003120 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003571 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007945 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013913 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006770 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003378 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005087 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.008348 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004913 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.004170 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.004170 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003733 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005002 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003733 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005002 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011342 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011342 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003671 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003671 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006757 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005786 | | 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003255 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003082 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004039 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003560 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004861 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004388 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004427 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004263 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007668 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007668 | | 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003446 | | 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.004330 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003156 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003136 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003622 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.004253 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006407 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.007914 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.007509 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003066 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004620 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004525 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009438 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003426 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009438 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003426 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003507 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007314 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005334 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011342 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011342 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003671 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006757 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005786 | | 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003255 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003082 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004039 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007668 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003560 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004861 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004388 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004427 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004263 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003671 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007668 | | 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003446 | | 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.004330 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003156 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003136 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003622 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.007914 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007509 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004525 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.004253 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006407 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009438 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003426 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003066 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004620 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007314 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009438 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003426 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003507 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005334 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004816 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009191 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.006588 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004686 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007945 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | -0.003063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.003024 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.099496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5999697892 16.3260084485 2 0.9336154141 25.4049677384 3 1.0968788742 29.8475924785 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.663663879796076 @@ 6 2 -107.330018254867298 @@ 6 3 -107.166754794771450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9478 % Double Excitation Contribution : 5.0522 % ||T1||/||T2|| : 4.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.963466 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049997 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.123358 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080962 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0231 % Double Excitation Contribution : 4.9769 % ||T1||/||T2|| : 4.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.971165 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077614 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081323 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3027 % Double Excitation Contribution : 5.6973 % ||T1||/||T2|| : 4.0684 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 | 10 | | 0.967058 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.064508 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.077161 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060305 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052793 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.096879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599969 16.325975 2 0.933615 25.404952 3 1.096880 29.847623 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.166753671315661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9478 % Double Excitation Contribution : 5.0522 % ||T1||/||T2|| : 4.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.963466 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049997 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.123358 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080962 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0231 % Double Excitation Contribution : 4.9769 % ||T1||/||T2|| : 4.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.971165 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077614 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081323 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3027 % Double Excitation Contribution : 5.6973 % ||T1||/||T2|| : 4.0684 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 | 10 | | 0.967058 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.064508 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.077161 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.060305 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.052793 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 0.933615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599943 16.325267 2 0.933625 25.405218 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.330009055142654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9834 % Double Excitation Contribution : 5.0166 % ||T1||/||T2|| : 4.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.963654 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049915 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.122758 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.080510 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0575 % Double Excitation Contribution : 4.9425 % ||T1||/||T2|| : 4.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.971351 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077226 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.080877 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066353 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065631 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044463 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599911 16.324411 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.663722581303858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0453 % Double Excitation Contribution : 4.9547 % ||T1||/||T2|| : 4.3798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.963981 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.049759 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.121714 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.079734 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044518 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.085480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5366638768 14.6033669427 2 0.9185952096 24.9962471821 3 1.0835372134 29.4845474186 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.726969792219265 @@ 6 2 -107.345038459391702 @@ 6 3 -107.180096455639585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9453 % Double Excitation Contribution (+/-): 0.2092 % / 0.8455 % ||T1||/||T2|| : 9.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.978892 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023036 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043268 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022941 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7225 % Double Excitation Contribution (+/-): 0.1866 % / 1.0909 % ||T1||/||T2|| : 8.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.983707 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040224 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.040128 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024682 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3835 % Double Excitation Contribution (+/-): 0.2782 % / 1.3383 % ||T1||/||T2|| : 7.8014 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 | 10 | | 0.983241 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037530 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.040530 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032217 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026853 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.083537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536662 14.603320 2 0.918593 24.996200 3 1.083536 29.484506 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.180097990057362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9453 % Double Excitation Contribution (+/-): 0.2092 % / 0.8455 % ||T1||/||T2|| : 9.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.978892 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023036 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043268 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022941 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7225 % Double Excitation Contribution (+/-): 0.1866 % / 1.0909 % ||T1||/||T2|| : 8.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.983707 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040224 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.040128 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024682 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.031071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3835 % Double Excitation Contribution (+/-): 0.2782 % / 1.3383 % ||T1||/||T2|| : 7.8014 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 | 10 | | 0.983241 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037530 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.040530 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.032216 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.026853 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 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= 0.918593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536662 14.603313 2 0.918600 24.996373 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.345033838665074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9516 % Double Excitation Contribution (+/-): 0.2079 % / 0.8404 % ||T1||/||T2|| : 9.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.978937 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022928 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.043060 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022903 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025088 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7306 % Double Excitation Contribution (+/-): 0.1852 % / 1.0841 % ||T1||/||T2|| : 8.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.983767 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040041 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039931 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.024582 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022533 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536679 14.603778 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.726954699311634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.2055 % / 0.8301 % ||T1||/||T2|| : 9.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.979024 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022714 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042624 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022818 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024932 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.099496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5999697892 16.3260084485 2 0.9336154141 25.4049677384 3 1.0968788742 29.8475924785 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.663663879796061 @@ 7 2 -107.330018254867284 @@ 7 3 -107.166754794771464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9478 % Double Excitation Contribution : 5.0522 % ||T1||/||T2|| : 4.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.963466 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.123358 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080962 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049997 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0231 % Double Excitation Contribution : 4.9769 % ||T1||/||T2|| : 4.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.971165 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077614 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081323 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3027 % Double Excitation Contribution : 5.6973 % ||T1||/||T2|| : 4.0684 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 | 11 | | 0.967058 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.064508 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.077161 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052793 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060305 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.096879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599969 16.325975 2 0.933615 25.404952 3 1.096880 29.847623 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.166753671315675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9478 % Double Excitation Contribution : 5.0522 % ||T1||/||T2|| : 4.3351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.963466 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.123358 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080962 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049997 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194882 Printed all double excitations greater than 0.044954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0231 % Double Excitation Contribution : 4.9769 % ||T1||/||T2|| : 4.3696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.971165 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077614 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081323 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066598 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065965 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194960 Printed all double excitations greater than 0.044618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3027 % Double Excitation Contribution : 5.6973 % ||T1||/||T2|| : 4.0684 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 | 11 | | 0.967058 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.066412 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.064508 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.077161 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.052793 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.060305 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.194219 Printed all double excitations greater than 0.047738 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= 0.933615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599943 16.325267 2 0.933625 25.405218 Converged root to diff. -0.000010 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.330009055142639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9834 % Double Excitation Contribution : 5.0166 % ||T1||/||T2|| : 4.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.963654 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.122758 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.080510 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049915 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.053183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0575 % Double Excitation Contribution : 4.9425 % ||T1||/||T2|| : 4.3855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.971351 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077226 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.080877 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.066353 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.065631 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.194995 Printed all double excitations greater than 0.044463 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.599943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.599911 16.324411 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.663722581303858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0453 % Double Excitation Contribution : 4.9547 % ||T1||/||T2|| : 4.3798 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.963981 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.121714 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.079734 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.049759 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.052877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194982 Printed all double excitations greater than 0.044518 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.085480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5366638768 14.6033669427 2 0.9185952096 24.9962471821 3 1.0835372134 29.4845474186 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.726969792219251 @@ 7 2 -107.345038459391674 @@ 7 3 -107.180096455639585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9453 % Double Excitation Contribution (+/-): 0.2092 % / 0.8455 % ||T1||/||T2|| : 9.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.978892 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022941 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023036 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023913 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043268 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7225 % Double Excitation Contribution (+/-): 0.1866 % / 1.0909 % ||T1||/||T2|| : 8.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.983707 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040224 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.040128 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024682 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3835 % Double Excitation Contribution (+/-): 0.2782 % / 1.3383 % ||T1||/||T2|| : 7.8014 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 | 11 | | 0.983241 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037530 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.040530 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026853 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032217 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.083537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536662 14.603320 2 0.918593 24.996200 3 1.083536 29.484506 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.180097990057376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9453 % Double Excitation Contribution (+/-): 0.2092 % / 0.8455 % ||T1||/||T2|| : 9.6857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.978892 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022941 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023036 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023913 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043268 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7225 % Double Excitation Contribution (+/-): 0.1866 % / 1.0909 % ||T1||/||T2|| : 8.7909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.983707 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040224 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.040128 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024682 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.031071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022605 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3835 % Double Excitation Contribution (+/-): 0.2782 % / 1.3383 % ||T1||/||T2|| : 7.8014 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 | 11 | | 0.983241 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029468 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037530 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.040530 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.026853 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.032216 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.198377 Printed all double excitations greater than 0.025428 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= 0.918593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536662 14.603313 2 0.918600 24.996373 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.345033838665046 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9516 % Double Excitation Contribution (+/-): 0.2079 % / 0.8404 % ||T1||/||T2|| : 9.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.978937 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022903 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022928 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023783 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.043060 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.025088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7306 % Double Excitation Contribution (+/-): 0.1852 % / 1.0841 % ||T1||/||T2|| : 8.8192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.983767 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040041 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039931 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.024582 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022533 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.536662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.536679 14.603778 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.726954699311619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9644 % Double Excitation Contribution (+/-): 0.2055 % / 0.8301 % ||T1||/||T2|| : 9.7757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.979024 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022818 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022714 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023517 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042624 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020353 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.346083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7719241052 21.0051234068 2 0.7754152944 21.1001234978 3 1.2583098396 34.2403525016 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.491709563827598 @@ 8 2 -107.488218374616224 @@ 8 3 -107.005323829364386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7193 % Double Excitation Contribution : 2.2807 % ||T1||/||T2|| : 6.5457 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 | 7 | | 0.689202 | | 7 2 | 1 1 | 4 | | -0.689202 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030443 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1066 % Double Excitation Contribution : 3.8934 % ||T1||/||T2|| : 4.9683 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 | 7 | | 0.685486 | | 7 2 | 1 1 | 4 | | 0.685486 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081606 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196068 Printed all double excitations greater than 0.039464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0127 % Double Excitation Contribution : 99.9873 % ||T1||/||T2|| : 0.0113 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 | 7 | | 0.006169 | | 6 3 | 2 1 | 8 | | 0.005042 | | 7 2 | 1 1 | 4 | | -0.006169 | | 7 2 | 2 1 | 5 | | -0.005042 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.662270 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.662270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.002254 Printed all double excitations greater than 0.199987 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.258310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771976 21.006530 2 0.775545 21.103664 3 1.260483 34.299494 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.260483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.771975 21.006507 2 0.775543 21.103590 3 1.260432 34.298112 Converged root to diff. 0.000051 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.003201193446074 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7250 % Double Excitation Contribution : 2.2750 % ||T1||/||T2|| : 6.5540 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 | 7 | | 0.689224 | | 7 2 | 1 1 | 4 | | -0.689224 | +-----------------------------------------------------------------------------+ | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.030360 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.030360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1295 % Double Excitation Contribution : 3.8705 % ||T1||/||T2|| : 4.9836 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 | 7 | | 0.685568 | | 7 2 | 1 1 | 4 | | 0.685568 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081112 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0129 % Double Excitation Contribution : 99.9871 % ||T1||/||T2|| : 0.0114 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 | 7 | | 0.006027 | | 6 3 | 2 1 | 8 | | 0.005320 | | 7 2 | 1 1 | 4 | | -0.006027 | | 7 2 | 2 1 | 5 | | -0.005320 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.661883 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.661883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.002274 Printed all double excitations greater than 0.199987 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= 0.775543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.772245 21.013859 2 0.776141 21.119884 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= 0.776141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.772245 21.013854 2 0.776141 21.119869 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.487492738911996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7516 % Double Excitation Contribution : 2.2484 % ||T1||/||T2|| : 6.5936 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 | 7 | | 0.689323 | | 7 2 | 1 1 | 4 | | -0.689323 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006365 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006365 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006079 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006079 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013543 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010435 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009511 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.016120 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013130 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008658 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008616 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010580 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008616 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013543 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010435 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.016120 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009511 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013130 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010580 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008658 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006070 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009027 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006070 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009027 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007394 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007394 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022569 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022569 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006338 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.013240 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.012302 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008238 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015615 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.009678 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010011 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009100 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.009314 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.008058 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006338 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015615 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.008212 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.009367 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007920 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006577 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010624 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010624 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007920 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019003 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006796 | | 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006587 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.019003 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006796 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011156 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022569 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022569 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006338 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006338 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.013240 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.012302 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008238 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.009678 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010011 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009100 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.009314 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.008058 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015615 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015615 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.008212 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.009367 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007920 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006577 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007920 | | 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006587 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.019003 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006796 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010624 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010624 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019003 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006796 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011156 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007352 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013543 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.022273 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008509 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013130 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008614 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.026321 | | 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006612 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014937 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010435 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008425 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.022020 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012523 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013398 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010544 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029970 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015119 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006453 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011400 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015705 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010435 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008425 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007352 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.022273 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008509 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029970 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013543 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015119 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.026321 | | 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006612 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.022020 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015705 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013398 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010544 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006453 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011400 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013130 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012523 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008614 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.005998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2309 % Double Excitation Contribution : 3.7691 % ||T1||/||T2|| : 5.0529 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 | 7 | | 0.685936 | | 7 2 | 1 1 | 4 | | 0.685936 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078929 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038828 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.772245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.772246 21.013891 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.491387345362583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7516 % Double Excitation Contribution : 2.2484 % ||T1||/||T2|| : 6.5936 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 | 7 | | 0.689323 | | 7 2 | 1 1 | 4 | | -0.689323 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006365 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006365 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006079 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006079 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.013543 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.010435 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.009511 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.016120 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013130 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.008658 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.008616 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.010580 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.008616 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.013543 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.010435 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.016120 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.009511 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013130 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.010580 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.008658 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006070 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.009027 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006070 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.009027 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.007394 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.007394 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022569 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022569 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | -0.006338 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.013240 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.012302 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008238 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.015615 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.009678 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010011 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009100 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.009314 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.008058 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | -0.006338 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.015615 | | 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | -0.008212 | | 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | 0.009367 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007920 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006577 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.010624 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.010624 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007920 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019003 | | 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | -0.006796 | | 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | 0.006587 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.019003 | | 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | 0.006796 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.011156 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022569 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022569 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | -0.006338 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | 0.006338 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.013240 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.012302 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008238 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.009678 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010011 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009100 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.009314 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.008058 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.015615 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.015615 | | 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | 0.008212 | | 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | -0.009367 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007920 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006577 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007920 | | 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | -0.006587 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.019003 | | 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | -0.006796 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.010624 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.010624 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019003 | | 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | -0.006796 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.011156 | | 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | 0.007352 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.013543 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.022273 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.008509 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013130 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.008614 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.026321 | | 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | 0.006612 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.014937 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.010435 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.008425 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.022020 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.012523 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013398 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.010544 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.029970 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.015119 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006453 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | 0.011400 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015705 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.010435 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.008425 | | 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | -0.007352 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.022273 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.008509 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.029970 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.013543 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.015119 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.026321 | | 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | -0.006612 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.022020 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015705 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013398 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.010544 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006453 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | -0.011400 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013130 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.012523 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.008614 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.014937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197739 Printed all double excitations greater than 0.005998 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.173589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7361166116 20.0307519425 2 0.7635043464 20.7760101162 3 1.1010291394 29.9605269398 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.527517057367504 @@ 8 2 -107.500129322590325 @@ 8 3 -107.162604529558209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3762 % Double Excitation Contribution (+/-): 0.1239 % / 0.4998 % ||T1||/||T2|| : 12.6219 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 | 7 | | 0.690768 | | 7 2 | 1 1 | 4 | | 0.690768 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003359 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003359 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003179 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003179 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004931 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004469 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006027 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004040 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003988 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005139 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004040 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004931 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008987 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006027 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004469 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004268 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003988 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005139 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003250 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003250 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003813 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003813 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011650 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007226 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006785 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006053 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003550 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003444 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004143 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007883 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004396 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005053 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004506 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004639 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004185 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003582 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004016 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004046 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003231 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003469 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005387 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003794 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004043 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004228 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006659 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007940 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009583 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004071 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005523 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004134 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009266 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003360 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003322 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003322 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005249 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007226 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011650 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003582 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006785 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006053 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003550 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003444 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004143 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004396 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005053 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004506 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004639 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004185 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007883 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004016 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004046 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004043 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003231 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003322 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007940 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009583 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004134 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009266 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003360 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004071 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005523 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003469 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005387 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004228 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006659 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003794 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003322 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005249 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003564 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004639 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007018 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003189 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010984 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004202 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006587 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.004009 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004320 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007848 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012821 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004778 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007657 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005237 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004134 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010590 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004200 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006708 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005479 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004781 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014878 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005760 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005714 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007862 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005237 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004134 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004781 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003564 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008987 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010984 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004202 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014878 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004639 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007018 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003189 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005760 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007848 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012821 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010590 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004268 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007862 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006708 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005479 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005714 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006587 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004200 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004009 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004320 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004778 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8348 % Double Excitation Contribution (+/-): 0.1576 % / 1.0076 % ||T1||/||T2|| : 9.2098 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 | 7 | | -0.692615 | | 7 2 | 1 1 | 4 | | 0.692615 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042283 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021589 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5630 % Double Excitation Contribution (+/-): 0.5577 % / 97.8793 % ||T1||/||T2|| : 0.1260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.095427 | | 8 1 | 1 3 | 3 | | -0.080370 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.676852 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.676852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.025004 Printed all double excitations greater than 0.198431 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.101029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736143 20.031466 2 0.763607 20.778791 3 1.102385 29.997429 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.102385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736143 20.031469 2 0.763606 20.778777 3 1.102361 29.996769 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.161272664745155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3774 % Double Excitation Contribution (+/-): 0.1236 % / 0.4989 % ||T1||/||T2|| : 12.6344 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 | 7 | | 0.690778 | | 7 2 | 1 1 | 4 | | 0.690778 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003357 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003357 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003179 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003179 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004928 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006025 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004041 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003986 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005139 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004041 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004928 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008966 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006025 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004262 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003986 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005139 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003249 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003249 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003810 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003810 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011644 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007221 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006776 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006051 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003546 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003443 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004143 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007880 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004391 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005048 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004504 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004632 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004184 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003583 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.004010 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004039 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003230 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005386 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003793 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004041 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004226 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006657 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007918 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009568 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004066 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005520 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004132 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009262 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003359 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003322 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003320 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005249 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007221 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011644 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003583 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006776 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006051 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003546 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003443 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004143 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004391 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005048 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004504 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004632 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004184 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007880 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004010 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004039 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004041 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003230 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003320 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007918 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009568 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004132 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009262 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003359 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004066 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005520 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005386 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004226 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006657 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003793 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003322 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005249 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003562 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004637 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007015 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003188 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010959 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004202 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006585 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.004003 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004314 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007824 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012795 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004774 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007651 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005234 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003239 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010571 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004194 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006700 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005476 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004771 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014850 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005760 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005713 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007855 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005234 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003239 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004771 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003562 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008966 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010959 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004202 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014850 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004637 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007015 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003188 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005760 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007824 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012795 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010571 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004262 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007855 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006700 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005476 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005713 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006585 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004194 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004003 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004314 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004774 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8400 % Double Excitation Contribution (+/-): 0.1571 % / 1.0029 % ||T1||/||T2|| : 9.2307 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 | 7 | | -0.692635 | | 7 2 | 1 1 | 4 | | 0.692635 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042091 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5705 % Double Excitation Contribution (+/-): 0.5566 % / 97.8729 % ||T1||/||T2|| : 0.1263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.095706 | | 8 1 | 1 3 | 3 | | -0.080494 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.676767 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.676767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.025064 Printed all double excitations greater than 0.198423 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= 0.763606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736261 20.034682 2 0.764031 20.790328 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= 0.764031 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736261 20.034683 2 0.764030 20.790324 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.499603279957213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1222 % / 0.4948 % ||T1||/||T2|| : 12.6911 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 | 7 | | 0.690800 | | 7 2 | 1 1 | 4 | | 0.690800 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003346 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003346 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003175 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003175 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004921 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006020 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004042 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003980 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005137 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004042 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004921 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008871 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006020 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004241 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003980 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005137 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003244 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003244 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003793 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003793 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011624 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007209 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006736 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006036 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003528 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003441 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004140 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007866 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004369 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005039 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004498 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004599 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004183 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003578 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003978 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004005 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003221 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005382 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003792 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004034 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004221 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006643 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007811 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009494 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004039 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005503 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004128 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009248 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003355 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003321 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003318 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005246 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007209 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011624 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003578 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006736 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006036 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003528 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003441 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004140 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004369 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005039 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004498 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004599 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004183 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007866 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003978 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004005 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004034 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003221 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003318 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007811 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009494 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004128 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009248 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003355 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004039 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005503 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005382 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004221 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006643 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003792 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003321 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005246 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003550 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004633 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007001 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003190 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010848 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004207 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006575 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003984 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004296 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007707 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012651 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004756 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007628 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005220 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010461 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004178 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006669 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005471 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004738 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014727 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005763 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005706 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007828 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005220 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004738 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003550 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008871 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010848 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004207 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014727 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004633 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007001 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003190 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005763 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007707 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012651 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010461 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004241 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007828 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006669 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005471 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005706 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006575 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004178 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003984 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004296 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004756 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8614 % Double Excitation Contribution (+/-): 0.1553 % / 0.9833 % ||T1||/||T2|| : 9.3183 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 | 7 | | -0.692714 | | 7 2 | 1 1 | 4 | | 0.692714 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041277 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198858 Printed all double excitations greater than 0.021341 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.736261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.736260 20.034656 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.527373589925716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1222 % / 0.4948 % ||T1||/||T2|| : 12.6911 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 | 7 | | 0.690800 | | 7 2 | 1 1 | 4 | | 0.690800 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003346 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003346 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003175 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003175 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004921 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004468 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006020 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004042 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.003980 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005137 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004042 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004921 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.008871 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006020 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.004468 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.004241 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.003980 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003584 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005137 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | 0.003244 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004723 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | 0.003244 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004723 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | -0.003793 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003793 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011624 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.007209 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006736 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.006036 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | 0.003528 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003441 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004140 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007866 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004369 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | -0.005039 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004498 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | 0.004599 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004183 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003578 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003978 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.004005 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | -0.003221 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003468 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005382 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003792 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004034 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004221 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006643 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.007811 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009494 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004039 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005503 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004128 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009248 | | 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003355 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003321 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003318 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005246 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.007209 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011624 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003578 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006736 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.006036 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.003528 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003441 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004140 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004369 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.005039 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004498 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.004599 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004183 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007866 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003978 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.004005 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004034 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | -0.003221 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003318 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.007811 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009494 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004128 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009248 | | 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003355 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004039 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005503 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003468 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005382 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.004221 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006643 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003792 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003321 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005246 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.003550 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004633 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.007001 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.003190 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.010848 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004207 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006575 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003984 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004296 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.007707 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.012651 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004756 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007628 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005220 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.003240 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.004133 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.010461 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.004178 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006669 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005471 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004738 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.014727 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005763 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005706 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.007828 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005220 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.003240 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.004133 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004738 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | 0.003550 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | 0.008871 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.010848 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004207 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | -0.014727 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004633 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.007001 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.003190 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005763 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.007707 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.012651 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.010461 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.004241 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.007828 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003584 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006669 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005471 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005706 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006575 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.004178 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003984 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004296 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004756 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003142 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.0082895335 Total MP2 energy: -108.2440862020 Total CC2 energy: -108.2449075279 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9095116 | 24.74907 | 199614.718 | 97.31 | | ^1Ag | 2 | 0.9773971 | 26.59633 | 214513.877 | 96.35 | | ^1Ag | 3 | 1.1036254 | 30.03118 | 242217.781 | 96.72 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8103689 | 22.05126 | 177855.413 | 99.57 | | ^3Ag | 2 | 0.9597105 | 26.11505 | 210632.116 | 98.73 | | ^3Ag | 3 | 1.0143768 | 27.60260 | 222629.968 | 98.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6567010 | 17.86974 | 144129.203 | 96.96 | | ^1B3u | 2 | 0.9341616 | 25.41983 | 205024.777 | 97.30 | | ^1B3u | 3 | 1.1748626 | 31.96964 | 257852.530 | 97.62 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5497104 | 14.95838 | 120647.484 | 99.33 | | ^3B3u | 2 | 0.9055129 | 24.64026 | 198737.103 | 99.21 | | ^3B3u | 3 | 1.1520774 | 31.34962 | 252851.770 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6567010 | 17.86974 | 144129.203 | 96.96 | | ^1B2u | 2 | 0.9341616 | 25.41983 | 205024.777 | 97.30 | | ^1B2u | 3 | 1.1748626 | 31.96964 | 257852.530 | 97.62 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5497104 | 14.95838 | 120647.484 | 99.33 | | ^3B2u | 2 | 0.9055129 | 24.64026 | 198737.103 | 99.21 | | ^3B2u | 3 | 1.1520774 | 31.34962 | 252851.770 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1252968 | 30.62088 | 246974.098 | 98.12 | | ^1B1g | 2 | 1.1295708 | 30.73718 | 247912.130 | 98.22 | | ^1B1g | 3 | 1.7874031 | 48.63771 | 392289.644 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1020679 | 29.98879 | 241875.936 | 99.50 | | ^3B1g | 2 | 1.1308107 | 30.77093 | 248184.267 | 99.44 | | ^3B1g | 3 | 1.7717411 | 48.21153 | 388852.227 | 99.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7847765 | 21.35485 | 172238.527 | 98.14 | | ^1B1u | 2 | 0.8679662 | 23.61856 | 190496.571 | 97.18 | | ^1B1u | 3 | 0.9296225 | 25.29632 | 204028.557 | 97.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6974852 | 18.97954 | 153080.307 | 99.59 | | ^3B1u | 2 | 0.7395042 | 20.12293 | 162302.413 | 99.56 | | ^3B1u | 3 | 0.8087768 | 22.00793 | 177505.978 | 99.46 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6034650 | 16.42112 | 132445.267 | 97.11 | | ^1B2g | 2 | 0.9387602 | 25.54497 | 206034.056 | 97.32 | | ^1B2g | 3 | 1.1086723 | 30.16851 | 243325.444 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5385287 | 14.65411 | 118193.392 | 99.30 | | ^3B2g | 2 | 0.9236616 | 25.13411 | 202720.291 | 99.25 | | ^3B2g | 3 | 1.0936368 | 29.75937 | 240025.540 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6034650 | 16.42112 | 132445.267 | 97.11 | | ^1B3g | 2 | 0.9387602 | 25.54497 | 206034.056 | 97.32 | | ^1B3g | 3 | 1.1086723 | 30.16851 | 243325.444 | 97.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5385287 | 14.65411 | 118193.392 | 99.30 | | ^3B3g | 2 | 0.9236616 | 25.13411 | 202720.291 | 99.25 | | ^3B3g | 3 | 1.0936368 | 29.75937 | 240025.540 | 99.09 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7757811 | 21.11008 | 170264.259 | 98.48 | | ^1Au | 2 | 0.7847766 | 21.35486 | 172238.559 | 98.14 | | ^1Au | 3 | 1.5255348 | 41.51191 | 334816.184 | 96.62 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7395049 | 20.12295 | 162302.569 | 99.56 | | ^3Au | 2 | 0.7740950 | 21.06420 | 169894.215 | 99.41 | | ^3Au | 3 | 1.4974193 | 40.74685 | 328645.542 | 99.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3353959408 2 ^1Ag -107.2675103802 3 ^1Ag -107.1412821046 1 ^3Ag -107.4345386330 2 ^3Ag -107.2851969856 3 ^3Ag -107.2305307449 1 ^1B3u -107.5882065516 2 ^1B3u -107.3107459011 3 ^1B3u -107.0700449451 1 ^3B3u -107.6951971378 2 ^3B3u -107.3393946490 3 ^3B3u -107.0928300828 1 ^1B2u -107.5882065516 2 ^1B2u -107.3107459011 3 ^1B2u -107.0700449451 1 ^3B2u -107.6951971378 2 ^3B2u -107.3393946490 3 ^3B2u -107.0928300828 1 ^1B1g -107.1196107267 2 ^1B1g -107.1153367389 3 ^1B1g -106.4575043781 1 ^3B1g -107.1428396636 2 ^3B1g -107.1140967931 3 ^3B1g -106.4731664030 1 ^1B1u -107.4601310460 2 ^1B1u -107.3769412795 3 ^1B1u -107.3152850108 1 ^3B1u -107.5474223205 2 ^3B1u -107.5054033160 3 ^3B1u -107.4361307756 1 ^1B2g -107.6414424843 2 ^1B2g -107.3061472849 3 ^1B2g -107.1362352178 1 ^3B2g -107.7063788054 2 ^3B2g -107.3212459120 3 ^3B2g -107.1512706896 1 ^1B3g -107.6414424843 2 ^1B3g -107.3061472849 3 ^1B3g -107.1362352178 1 ^3B3g -107.7063788054 2 ^3B3g -107.3212459120 3 ^3B3g -107.1512706896 1 ^1Au -107.4691264773 2 ^1Au -107.4601309024 3 ^1Au -106.7193727312 1 ^3Au -107.5054026066 2 ^3Au -107.4708125181 3 ^3Au -106.7474882469 Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2449075279 Total CCSD energy: -108.2585043786 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9032915 | 24.57981 | 198249.557 | 95.77 | | ^1Ag | 2 | 0.9745424 | 26.51865 | 213887.326 | 95.07 | | ^1Ag | 3 | 1.0944456 | 29.78138 | 240203.049 | 94.94 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8079239 | 21.98473 | 177318.797 | 99.34 | | ^3Ag | 2 | 0.9576454 | 26.05886 | 210178.870 | 98.54 | | ^3Ag | 3 | 1.0117701 | 27.53167 | 222057.877 | 98.56 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6497695 | 17.68113 | 142607.917 | 95.00 | | ^1B3u | 2 | 0.9266248 | 25.21474 | 203370.632 | 95.80 | | ^1B3u | 3 | 1.1655823 | 31.71711 | 255815.749 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5471786 | 14.88949 | 120091.826 | 99.07 | | ^3B3u | 2 | 0.8987901 | 24.45732 | 197261.629 | 98.87 | | ^3B3u | 3 | 1.1439885 | 31.12951 | 251076.458 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6497695 | 17.68113 | 142607.917 | 95.00 | | ^1B2u | 2 | 0.9266248 | 25.21474 | 203370.632 | 95.80 | | ^1B2u | 3 | 1.1655823 | 31.71711 | 255815.749 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5471786 | 14.88949 | 120091.826 | 99.07 | | ^3B2u | 2 | 0.8987901 | 24.45732 | 197261.629 | 98.87 | | ^3B2u | 3 | 1.1439885 | 31.12951 | 251076.458 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1140160 | 30.31392 | 244498.259 | 96.65 | | ^1B1g | 2 | 1.1172846 | 30.40286 | 245215.617 | 96.59 | | ^1B1g | 3 | 1.1766654 | 32.01869 | 258248.204 | 0.54 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0916649 | 29.70571 | 239592.742 | 99.11 | | ^3B1g | 2 | 1.1184335 | 30.43412 | 245467.777 | 98.99 | | ^3B1g | 3 | 1.1487064 | 31.25789 | 252111.908 | 0.10 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7782929 | 21.17843 | 170815.537 | 96.77 | | ^1B1u | 2 | 0.8636336 | 23.50067 | 189545.666 | 95.82 | | ^1B1u | 3 | 0.9250526 | 25.17196 | 203025.574 | 96.10 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6929294 | 18.85557 | 152080.420 | 99.48 | | ^3B1u | 2 | 0.7365581 | 20.04276 | 161655.807 | 99.44 | | ^3B1u | 3 | 0.8054465 | 21.91731 | 176775.071 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5992781 | 16.30719 | 131526.336 | 95.68 | | ^1B2g | 2 | 0.9329495 | 25.38685 | 204758.740 | 95.73 | | ^1B2g | 3 | 1.0994959 | 29.91881 | 241311.463 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5362819 | 14.59297 | 117700.263 | 99.08 | | ^3B2g | 2 | 0.9179471 | 24.97861 | 201466.104 | 98.89 | | ^3B2g | 3 | 1.0854797 | 29.53740 | 238235.252 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5992781 | 16.30719 | 131526.336 | 95.68 | | ^1B3g | 2 | 0.9329495 | 25.38685 | 204758.740 | 95.73 | | ^1B3g | 3 | 1.0994959 | 29.91881 | 241311.463 | 95.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5362819 | 14.59297 | 117700.263 | 99.08 | | ^3B3g | 2 | 0.9179471 | 24.97861 | 201466.104 | 98.89 | | ^3B3g | 3 | 1.0854797 | 29.53740 | 238235.252 | 98.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7732618 | 21.04152 | 169711.337 | 97.93 | | ^1Au | 2 | 0.7782929 | 21.17843 | 170815.537 | 96.77 | | ^1Au | 3 | 1.3460830 | 36.62878 | 295431.078 | 0.07 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7365575 | 20.04275 | 161655.688 | 99.44 | | ^3Au | 2 | 0.7664248 | 20.85548 | 168210.806 | 99.03 | | ^3Au | 3 | 1.1735886 | 31.93497 | 257572.915 | 2.05 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3552129258 2 ^1Ag -107.2839620043 3 ^1Ag -107.1640587472 1 ^3Ag -107.4505804855 2 ^3Ag -107.3008589766 3 ^3Ag -107.2467342375 1 ^1B3u -107.6087348923 2 ^1B3u -107.3318795903 3 ^1B3u -107.0929220532 1 ^3B3u -107.7113257536 2 ^3B3u -107.3597142551 3 ^3B3u -107.1145158514 1 ^1B2u -107.6087348923 2 ^1B2u -107.3318795903 3 ^1B2u -107.0929220532 1 ^3B2u -107.7113257536 2 ^3B2u -107.3597142551 3 ^3B2u -107.1145158514 1 ^1B1g -107.1444883306 2 ^1B1g -107.1412198100 3 ^1B1g -107.0818389741 1 ^3B1g -107.1668395136 2 ^3B1g -107.1400708839 3 ^3B1g -107.1097979924 1 ^1B1u -107.4802115182 2 ^1B1u -107.3948707701 3 ^1B1u -107.3334517918 1 ^3B1u -107.5655749947 2 ^3B1u -107.5219463216 3 ^3B1u -107.4530578840 1 ^1B2g -107.6592262907 2 ^1B2g -107.3255549036 3 ^1B2g -107.1590084407 1 ^3B2g -107.7222225183 2 ^3B2g -107.3405572589 3 ^3B2g -107.1730246908 1 ^1B3g -107.6592262907 2 ^1B3g -107.3255549036 3 ^1B3g -107.1590084407 1 ^3B3g -107.7222225183 2 ^3B3g -107.3405572589 3 ^3B3g -107.1730246908 1 ^1Au -107.4852426223 2 ^1Au -107.4802115180 3 ^1Au -106.9124213328 1 ^3Au -107.5219468620 2 ^3Au -107.4920795471 3 ^3Au -107.0849158134 Total SCF energy: -108.0082895335 Total RSTAR energy: -108.2585043786 Total CC3 energy: -108.2636336690 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9035058 | 24.58564 | 198296.592 | 95.08 | | ^1Ag | 2 | 0.9749536 | 26.52984 | 213977.582 | 93.99 | | ^1Ag | 3 | 1.0931687 | 29.74663 | 239922.791 | 93.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8083834 | 21.99723 | 177419.641 | 99.26 | | ^3Ag | 2 | 0.9586087 | 26.08507 | 210390.293 | 98.22 | | ^3Ag | 3 | 1.0113167 | 27.51933 | 221958.356 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6497377 | 17.68026 | 142600.947 | 94.21 | | ^1B3u | 2 | 0.9269823 | 25.22447 | 203449.087 | 95.11 | | ^1B3u | 3 | 1.1627696 | 31.64057 | 255198.437 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5478868 | 14.90876 | 120247.246 | 98.96 | | ^3B3u | 2 | 0.8993380 | 24.47223 | 197381.882 | 98.70 | | ^3B3u | 3 | 1.1417189 | 31.06775 | 250578.341 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6497377 | 17.68026 | 142600.947 | 94.21 | | ^1B2u | 2 | 0.9269823 | 25.22447 | 203449.087 | 95.11 | | ^1B2u | 3 | 1.1627696 | 31.64057 | 255198.437 | 95.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5478868 | 14.90876 | 120247.246 | 98.96 | | ^3B2u | 2 | 0.8993380 | 24.47223 | 197381.882 | 98.70 | | ^3B2u | 3 | 1.1417189 | 31.06775 | 250578.341 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1033831 | 30.02458 | 242164.605 | 0.59 | | ^1B1g | 2 | 1.1118702 | 30.25553 | 244027.295 | 96.11 | | ^1B1g | 3 | 1.1151742 | 30.34543 | 244752.449 | 96.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0744374 | 29.23693 | 235811.753 | 0.06 | | ^3B1g | 2 | 1.0897870 | 29.65461 | 239180.594 | 98.98 | | ^3B1g | 3 | 1.1162533 | 30.37480 | 244989.287 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.7761407 | 21.11986 | 170343.196 | 96.23 | | ^1B1u | 2 | 0.8631413 | 23.48727 | 189437.624 | 95.18 | | ^1B1u | 3 | 0.9214915 | 25.07506 | 202243.999 | 95.42 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6931569 | 18.86176 | 152130.344 | 99.43 | | ^3B1u | 2 | 0.7362727 | 20.03500 | 161593.172 | 99.38 | | ^3B1u | 3 | 0.8054618 | 21.91773 | 176778.427 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5999111 | 16.32441 | 131665.264 | 95.05 | | ^1B2g | 2 | 0.9336246 | 25.40522 | 204906.916 | 95.06 | | ^1B2g | 3 | 1.0968800 | 29.84762 | 240737.331 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5366790 | 14.60378 | 117787.418 | 98.96 | | ^3B2g | 2 | 0.9185998 | 24.99637 | 201609.357 | 98.73 | | ^3B2g | 3 | 1.0835357 | 29.48451 | 237808.592 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5999111 | 16.32441 | 131665.264 | 95.05 | | ^1B3g | 2 | 0.9336246 | 25.40522 | 204906.916 | 95.06 | | ^1B3g | 3 | 1.0968800 | 29.84762 | 240737.331 | 94.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5366790 | 14.60378 | 117787.418 | 98.96 | | ^3B3g | 2 | 0.9185998 | 24.99637 | 201609.357 | 98.73 | | ^3B3g | 3 | 1.0835357 | 29.48451 | 237808.592 | 98.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7722463 | 21.01389 | 169488.476 | 97.75 | | ^1Au | 2 | 0.7761409 | 21.11987 | 170343.243 | 96.23 | | ^1Au | 3 | 1.2604325 | 34.29811 | 276632.950 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7362601 | 20.03466 | 161590.408 | 99.38 | | ^3Au | 2 | 0.7640304 | 20.79032 | 167685.286 | 98.86 | | ^3Au | 3 | 1.1023610 | 29.99677 | 241940.273 | 1.57 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.3601279101 2 ^1Ag -107.2886800616 3 ^1Ag -107.1704649901 1 ^3Ag -107.4552502955 2 ^3Ag -107.3050249525 3 ^3Ag -107.2523169792 1 ^1B3u -107.6138959416 2 ^1B3u -107.3366514143 3 ^1B3u -107.1008640218 1 ^3B3u -107.7157468978 2 ^3B3u -107.3642956328 3 ^3B3u -107.1219147300 1 ^1B2u -107.6138959416 2 ^1B2u -107.3366514143 3 ^1B2u -107.1008640218 1 ^3B2u -107.7157468978 2 ^3B2u -107.3642956328 3 ^3B2u -107.1219147300 1 ^1B1g -107.1602505310 2 ^1B1g -107.1517634927 3 ^1B1g -107.1484594453 1 ^3B1g -107.1891962543 2 ^3B1g -107.1738466885 3 ^3B1g -107.1473803346 1 ^1B1u -107.4874929544 2 ^1B1u -107.4004923354 3 ^1B1u -107.3421421962 1 ^3B1u -107.5704768125 2 ^3B1u -107.5273609971 3 ^3B1u -107.4581718848 1 ^1B2g -107.6637225813 2 ^1B2g -107.3300090551 3 ^1B2g -107.1667536713 1 ^3B2g -107.7269546993 2 ^3B2g -107.3450338387 3 ^3B2g -107.1800979901 1 ^1B3g -107.6637225813 2 ^1B3g -107.3300090551 3 ^1B3g -107.1667536713 1 ^3B3g -107.7269546993 2 ^3B3g -107.3450338387 3 ^3B3g -107.1800979901 1 ^1Au -107.4913873454 2 ^1Au -107.4874927389 3 ^1Au -107.0032011934 1 ^3Au -107.5273735899 2 ^3Au -107.4996032800 3 ^3Au -107.1612726647 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1102.567 223.629 Date and time (Linux) : Wed Oct 9 08:29:35 2019 Host name : nazare079.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 23 seconds Total wall time used in DALTON: 3 minutes 44 seconds Date and time (Linux) : Wed Oct 9 08:29:35 2019 Host name : nazare079.cluster