************************************************************************ *************** 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 08:25:54 2019 Host name : nazare024.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 1.700 ******************************************************************* *********** 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 0.85000000 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 0.8500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 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: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.666221 0.000000 1.000000 0.000000 IC 5.666221 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89191.55 MHz ( 2.975110 cm-1) @ Nuclear repulsion energy : 28.823529411765 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 -15.760481 -1.421138 -0.420211 Huckel EHT eigenvalues for symmetry : 2 -0.690547 Huckel EHT eigenvalues for symmetry : 3 -0.690547 Huckel EHT eigenvalues for symmetry : 5 -15.721228 -0.794022 -0.160519 Huckel EHT eigenvalues for symmetry : 6 -0.326853 Huckel EHT eigenvalues for symmetry : 7 -0.326853 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:54 2019 Host name : nazare024.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 -108.266981106 3.44D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.997488 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.763657981 6.13D-01 -4.97D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.976003 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.781207939 1.16D-01 -1.75D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983751 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.782229071 1.91D-02 -1.02D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983452 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.782259307 1.64D-03 -3.02D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983553 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.782259564 1.87D-04 -2.57D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983552 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.782259568 2.42D-05 -3.37D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983553 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.782259568 1.21D-06 -6.32D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983553 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.782259568 1.86D-07 -1.42D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.782259567569 1.86D-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 -15.63324403 -1.61519268 -0.63961482 0.75123165 0.88769895 1.70431760 2.89411873 3.85118914 2 B3u -0.71120382 0.80114305 2.13131788 3 B2u -0.71120382 0.80114305 2.13131788 4 B1g 1.70431760 5 B1u -15.61874290 -0.70461252 0.62644881 1.38116847 1.92343600 2.45363709 4.17805120 4.53713310 6 B2g 0.29268852 1.11383980 3.24049421 7 B3g 0.29268852 1.11383980 3.24049421 8 Au 2.45363709 E(LUMO) : 0.29268852 au (symmetry 6) - E(HOMO) : -0.63961482 au (symmetry 1) ------------------------------------------ gap : 0.93230334 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.782259567569 @ Nuclear repulsion: 28.823529411765 @ Electronic energy: -137.605788979333 @ Final gradient norm: 0.000000186034 Date and time (Linux) : Wed Oct 9 08:25:54 2019 Host name : nazare024.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 0.7062 -0.0420 0.0024 -0.1977 -0.3356 -0.0000 -0.4300 2 N :s 0.0048 0.6380 0.2044 -0.7348 -1.4535 -0.0000 -0.8985 3 N :s -0.0002 -0.2214 0.2472 0.5538 1.9690 0.0000 1.1466 4 N :pz -0.0040 -0.3900 0.6684 0.5059 -0.5295 0.0000 0.3055 5 N :pz 0.0022 0.1567 -0.1165 -1.3538 0.4791 -0.0000 -0.8904 6 N :dxx -0.0014 -0.0087 0.0060 -0.0256 -0.1074 -0.3092 -0.4310 7 N :dyy -0.0014 -0.0087 0.0060 -0.0256 -0.1074 0.3092 -0.4310 8 N :dzz -0.0001 0.0233 -0.0209 -0.0421 -0.1627 -0.0000 0.3736 Orbital 8 1 N :s 0.5801 2 N :s 3.2175 3 N :s -1.1412 4 N :pz -0.0799 5 N :pz 0.2201 6 N :dxx -0.4013 7 N :dyy -0.4013 8 N :dzz -0.8341 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6585 -0.8435 0.5508 2 N :px -0.0992 1.0045 -0.3648 3 N :dxz -0.0518 0.0960 0.6200 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6585 -0.8435 0.5508 2 N :py -0.0992 1.0045 -0.3648 3 N :dyz -0.0518 0.0960 0.6200 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6185 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7095 -0.0055 0.0144 -0.5087 -0.4457 -0.0000 0.7387 2 N :s 0.0089 0.5891 -0.3197 -1.7291 -2.0446 -0.0000 3.2855 3 N :s -0.0037 0.0676 -6.9281 8.5831 9.7380 0.0000 2.5074 4 N :pz -0.0054 0.3655 -0.0787 -0.7981 0.3811 -0.0000 -2.2248 5 N :pz 0.0025 -0.0225 3.6231 -2.1743 -3.5336 -0.0000 -0.6663 6 N :dxx -0.0010 0.0038 0.0165 -0.0459 -0.2145 -0.4247 -0.4963 7 N :dyy -0.0010 0.0038 0.0165 -0.0459 -0.2145 0.4247 -0.4963 8 N :dzz 0.0003 -0.0061 -0.0438 -0.1949 0.2351 0.0000 0.4312 Orbital 8 1 N :s -0.6337 2 N :s -0.7588 3 N :s 6.1744 4 N :pz 1.4672 5 N :pz -2.3141 6 N :dxx -0.5540 7 N :dyy -0.5540 8 N :dzz -0.8578 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5774 -1.0844 -0.9822 2 N :px 0.6496 1.8056 -0.1489 3 N :dxz 0.0078 -0.1748 1.3500 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5774 -1.0844 -0.9822 2 N :py 0.6496 1.8056 -0.1489 3 N :dyz 0.0078 -0.1748 1.3500 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8495 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 08:25:54 2019 Host name : nazare024.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 : -109.0497833655419697 Iter. 1: Coupled cluster CC2 energy : -109.0497602128649390 Iter. 2: Coupled cluster CC2 energy : -109.0514549798071471 Iter. 3: Coupled cluster CC2 energy : -109.0515916327051400 Iter. 4: Coupled cluster CC2 energy : -109.0515810304195554 Iter. 5: Coupled cluster CC2 energy : -109.0515810869556503 Iter. 6: Coupled cluster CC2 energy : -109.0515811814564415 Iter. 7: Coupled cluster CC2 energy : -109.0515811749514370 CC2 energy converged to within 0.10D-07 is -109.051581174951 Final 2-norm of the CC vector function: 1.73587271D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7822595676 Total MP2 energy: -109.0497833655 Total CC2 energy: -109.0515811750 +--------------------------------------------+ ! 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. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9448788004 25.7114600706 2 0.9853873144 26.8137528089 3 1.0924031909 29.7258029389 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.106702374511585 @@ 1 2 -108.066193860509600 @@ 1 3 -107.959177984082245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5067 % Double Excitation Contribution : 3.4933 % ||T1||/||T2|| : 5.2561 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 | | -0.311573 | | 5 5 | 1 2 | 26 | | 0.891569 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.039909 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075419 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075419 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.043263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.196476 Printed all double excitations greater than 0.037381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5092 % Double Excitation Contribution : 4.4908 % ||T1||/||T2|| : 4.6117 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 | | 0.901728 | | 5 5 | 1 2 | 26 | | 0.337764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046576 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.065778 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.065779 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.088084 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.088084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195458 Printed all double excitations greater than 0.042383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0602 % Double Excitation Contribution : 1.9398 % ||T1||/||T2|| : 7.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.700198 | | 3 3 | 1 1 | 18 | | -0.700179 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | -0.050576 | | 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.050570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027856 -------------------------- 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. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8583019893 23.3555851996 2 0.9598365559 26.1184813027 3 1.0124701448 27.5507141101 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.193279185631241 @@ 1 2 -108.091744619002100 @@ 1 3 -108.039111030192700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4453 % Double Excitation Contribution (+/-): 0.1532 % / 0.4015 % ||T1||/||T2|| : 13.3896 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 | | -0.479263 | | 1 1 | 2 3 | 12 | | 0.278752 | | 5 5 | 1 2 | 26 | | 0.817345 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.022764 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.022764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7228 % Double Excitation Contribution (+/-): 0.4144 % / 0.8628 % ||T1||/||T2|| : 8.7919 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 | | 0.833425 | | 1 1 | 2 3 | 12 | | 0.339671 | | 5 5 | 1 2 | 26 | | 0.327014 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.030601 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.030601 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025541 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025540 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039014 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3741 % Double Excitation Contribution (+/-): 0.6040 % / 1.0220 % ||T1||/||T2|| : 7.7783 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 | | 0.249317 | | 1 1 | 2 3 | 12 | | -0.638376 | | 2 2 | 1 1 | 16 | | -0.404734 | | 3 3 | 1 1 | 18 | | -0.404741 | | 5 5 | 1 2 | 26 | | 0.422645 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.032239 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.036687 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.032238 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.036691 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.033772 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.033772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025503 ******************************************************************************* -------------------------- 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 0.5964735927 16.2308721013 2 0.9831854489 26.7538370003 3 1.0973612820 29.8607194613 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.455107582278458 @@ 2 2 -108.068395726027930 @@ 2 3 -107.954219892963152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6281 % Double Excitation Contribution : 4.3719 % ||T1||/||T2|| : 4.6769 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 | | 0.968736 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.116609 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.091529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5442 % Double Excitation Contribution : 3.4558 % ||T1||/||T2|| : 5.2855 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 | | 0.978104 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.043755 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.045674 | | 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.038258 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.038030 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.075042 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.075979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9628 % Double Excitation Contribution : 2.0372 % ||T1||/||T2|| : 6.9345 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 | | 0.980169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.055027 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.040688 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.036812 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.036433 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.036186 | | 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.034347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028546 ******************************************************************************* -------------------------- 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 0.4887149548 13.2986104029 2 0.9565157103 26.0281164966 3 1.0630238633 28.9263507679 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.562866220199240 @@ 2 2 -108.095065464623076 @@ 2 3 -107.988557311678420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0622 % Double Excitation Contribution (+/-): 0.2430 % / 0.6949 % ||T1||/||T2|| : 10.2776 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 | | 0.983512 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029607 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.029686 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041436 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9873 % Double Excitation Contribution (+/-): 0.3026 % / 0.7100 % ||T1||/||T2|| : 9.8868 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 | | 0.979235 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.028649 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.025030 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.035895 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.036140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.1200 % / 0.3959 % ||T1||/||T2|| : 13.8857 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 | | 0.971194 | | 1 2 | 2 1 | 8 | | 0.206102 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.017429 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.019794 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.017327 | | 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.014405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014366 ******************************************************************************* -------------------------- 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 0.5964735927 16.2308721013 2 0.9831854489 26.7538370003 3 1.0973612820 29.8607194613 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.455107582278458 @@ 3 2 -108.068395726027916 @@ 3 3 -107.954219892963152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6281 % Double Excitation Contribution : 4.3719 % ||T1||/||T2|| : 4.6769 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 | | 0.968736 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.091529 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.116609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195579 Printed all double excitations greater than 0.041818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5442 % Double Excitation Contribution : 3.4558 % ||T1||/||T2|| : 5.2855 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 | | 0.978104 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.043755 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.045674 | | 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.038258 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.038030 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.075979 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.075042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196514 Printed all double excitations greater than 0.037180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9628 % Double Excitation Contribution : 2.0372 % ||T1||/||T2|| : 6.9345 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 | | 0.980169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.055027 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.036812 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.036433 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.040688 | | 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.034347 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.036186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197952 Printed all double excitations greater than 0.028546 ******************************************************************************* -------------------------- 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 0.4887149548 13.2986104029 2 0.9565157103 26.0281164966 3 1.0630238633 28.9263507679 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.562866220199240 @@ 3 2 -108.095065464623076 @@ 3 3 -107.988557311678420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0622 % Double Excitation Contribution (+/-): 0.2430 % / 0.6949 % ||T1||/||T2|| : 10.2776 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 | | 0.983512 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041436 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029607 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020768 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199060 Printed all double excitations greater than 0.019368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9873 % Double Excitation Contribution (+/-): 0.3026 % / 0.7100 % ||T1||/||T2|| : 9.8868 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 | | 0.979235 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.028649 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.025030 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.036140 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.035895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198985 Printed all double excitations greater than 0.020126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4840 % Double Excitation Contribution (+/-): 0.1200 % / 0.3959 % ||T1||/||T2|| : 13.8857 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 | | 0.971194 | | 1 3 | 2 1 | 9 | | 0.206102 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.017429 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.017327 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.019794 | | 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.014405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014366 ******************************************************************************* -------------------------- 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.739 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0924034183 29.7258091270 2 1.0954546791 29.8088381580 3 1.7833535212 48.5275178465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.959177756675601 @@ 4 2 -107.956126495836173 @@ 4 3 -107.268227653791868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8453 % Double Excitation Contribution : 2.1547 % ||T1||/||T2|| : 6.7387 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 | | 0.699421 | | 3 2 | 1 1 | 4 | | 0.699421 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.031617 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038322 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038322 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.031617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197834 Printed all double excitations greater than 0.029358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0111 % Double Excitation Contribution : 1.9889 % ||T1||/||T2|| : 7.0200 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 | | -0.700029 | | 3 2 | 1 1 | 4 | | 0.700029 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.031650 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.034142 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.034142 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.031650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198001 Printed all double excitations greater than 0.028205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7893 % Double Excitation Contribution : 28.2107 % ||T1||/||T2|| : 1.5952 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 | | 0.846129 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.507936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.169457 Printed all double excitations greater than 0.106227 ******************************************************************************* -------------------------- 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 1.0681372418 29.0654928767 2 1.0961426725 29.8275594094 3 1.7898631829 48.7046547533 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.983443933109498 @@ 4 2 -107.955438502484412 @@ 4 3 -107.261717992047124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4531 % Double Excitation Contribution (+/-): 0.1110 % / 0.4359 % ||T1||/||T2|| : 13.4847 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 | | 0.705128 | | 3 2 | 1 1 | 4 | | 0.705128 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016905 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.016905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3779 % Double Excitation Contribution (+/-): 0.1145 % / 0.5077 % ||T1||/||T2|| : 12.6389 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 | | -0.704894 | | 3 2 | 1 1 | 4 | | 0.704894 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.019316 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.019316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9972 Printed all single excitations greater than 0.199377 Printed all double excitations greater than 0.015775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9843 % Double Excitation Contribution (+/-): 0.2787 % / 0.7370 % ||T1||/||T2|| : 9.8721 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 | | -0.990835 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.025596 | | 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.025596 | | 8 5 1 1 | 1 3 2 2 | 2 9 | (-) 1093 | -0.020642 | | 4 5 5 1 | 1 2 1 2 | 10 8 | (-) 1090 | -0.020642 | | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.035026 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.035026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198982 Printed all double excitations greater than 0.020156 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 19 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 0.5830895516 15.8666738161 2 0.7743850487 21.0720890863 3 0.8700067893 23.6740890092 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.468491623400411 @@ 5 2 -108.277196126263576 @@ 5 3 -108.181574385641539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2404 % Double Excitation Contribution : 1.7596 % ||T1||/||T2|| : 7.4721 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 | | -0.694788 | | 7 3 | 1 1 | 22 | | 0.694788 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.028201 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.028416 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.028416 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.028201 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.036506 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.036506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.026530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8321 % Double Excitation Contribution : 2.1679 % ||T1||/||T2|| : 6.7178 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 | | 0.671082 | | 7 3 | 1 1 | 22 | | 0.671082 | +-----------------------------------------------------------------------------+ | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.039343 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.039343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1481 % Double Excitation Contribution : 3.8519 % ||T1||/||T2|| : 4.9961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.959778 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.044623 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.047794 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.050199 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.080573 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.039755 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.080573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196110 Printed all double excitations greater than 0.039253 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 19 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 0.4848967508 13.1947117876 2 0.5285925303 14.3837344325 3 0.8138377187 22.1456508480 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.566684424172792 @@ 5 2 -108.522988644652415 @@ 5 3 -108.237743456255870 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6179 % Double Excitation Contribution (+/-): 0.1187 % / 0.2634 % ||T1||/||T2|| : 16.1460 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 | | 0.691304 | | 7 3 | 1 1 | 22 | | 0.691304 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.002705 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.002705 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003960 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003960 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.002707 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.002707 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004318 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003857 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003723 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006088 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011566 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003340 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009676 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.003742 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002974 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003138 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005945 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003679 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003455 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003798 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004391 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006556 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002553 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003591 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002490 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003402 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004318 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003857 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003723 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006088 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003455 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003798 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004391 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006556 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009433 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002490 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002708 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009676 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004082 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003402 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002553 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003591 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009038 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.003742 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011566 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.003340 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.002974 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003138 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005945 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003679 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003985 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004459 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003985 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004459 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002742 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009066 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002692 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009066 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004832 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.002781 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003273 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003009 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004284 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003942 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002969 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004057 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005583 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005583 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004609 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003285 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003460 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003033 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004785 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003449 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004964 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.005756 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003079 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003568 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002685 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008079 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008079 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003296 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002685 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007694 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003830 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009066 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002742 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009066 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002692 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004832 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.002781 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003273 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003009 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005583 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004284 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003942 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002969 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004057 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005583 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002685 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004609 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003460 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004964 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.005756 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003449 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003568 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003033 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004785 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008079 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003079 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003285 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002685 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007694 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008079 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003296 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003830 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003857 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003857 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009433 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004082 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009038 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.002473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5983 % Double Excitation Contribution (+/-): 0.1022 % / 0.2995 % ||T1||/||T2|| : 15.7465 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 | | -0.695059 | | 7 3 | 1 1 | 22 | | 0.695059 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003176 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004091 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003176 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004091 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.002578 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.002578 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004388 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004120 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004165 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.006340 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011810 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.003323 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.003217 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.010774 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004473 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.003464 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005506 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004072 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003625 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003884 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004674 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006460 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002876 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003671 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.011072 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004658 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003126 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004388 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004120 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004165 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006340 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003625 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003884 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004674 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006460 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003050 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.011072 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003126 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008953 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.003217 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003748 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004658 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002876 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003671 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004873 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.010774 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011810 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.003323 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.004473 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003464 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005506 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004072 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003745 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004398 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003745 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004398 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002885 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009129 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002769 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005197 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005018 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002904 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003407 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003063 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004366 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004017 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003070 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004108 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005465 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004678 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003257 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003473 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003791 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003032 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004191 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003208 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005061 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003768 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004876 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006665 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003569 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002638 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003375 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003620 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.007777 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003305 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002733 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003766 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003767 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005197 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002885 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009129 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002769 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005018 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.002904 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003407 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003063 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004366 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004017 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003070 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004108 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005465 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002733 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003791 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004678 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002785 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003032 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003473 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004191 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003766 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004876 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006665 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003768 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003375 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003208 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005061 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003569 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002638 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003257 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003620 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007777 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003305 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003767 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004398 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004910 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002875 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.002846 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003684 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004475 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004398 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004910 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002875 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.002846 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008953 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003050 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003748 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004873 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003684 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.002535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1074 % Double Excitation Contribution (+/-): 0.2737 % / 0.6189 % ||T1||/||T2|| : 10.5371 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 | | -0.232788 | | 5 1 | 1 3 | 13 | | 0.945594 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.032843 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.032843 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.020489 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.020489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199105 Printed all double excitations greater than 0.018896 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4823159460 13.1244845159 2 1.0088300997 27.4516634466 3 1.0463008239 28.4712937174 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.569265228997992 @@ 6 2 -108.042751075209978 @@ 6 3 -108.005280351086185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5015 % Double Excitation Contribution : 3.4985 % ||T1||/||T2|| : 5.2520 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 | | 0.972224 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.044703 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.100697 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078563 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0394 % Double Excitation Contribution : 2.9606 % ||T1||/||T2|| : 5.7251 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 | | 0.982156 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.038129 | | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.038365 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.051591 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.051278 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.047332 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.063029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2246 % Double Excitation Contribution : 3.7754 % ||T1||/||T2|| : 5.0485 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 | | 0.975154 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.043711 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.081203 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081646 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.049676 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038861 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4214854044 11.4692012780 2 0.9861476292 26.8344420263 3 1.0319368751 28.0804307897 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.630095770551904 @@ 6 2 -108.065433545738571 @@ 6 3 -108.019644299815695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.2418 % / 0.6018 % ||T1||/||T2|| : 10.8419 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 | | 0.983758 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.026590 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.037786 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018804 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.2331 % / 0.6053 % ||T1||/||T2|| : 10.8749 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 | | 0.278207 | | 5 2 | 1 1 | 10 | | 0.943149 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.024236 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.024608 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.022186 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.020581 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.021730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9213 % Double Excitation Contribution (+/-): 0.2960 % / 0.7828 % ||T1||/||T2|| : 9.5762 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 | | 0.934977 | | 5 2 | 1 1 | 10 | | -0.295301 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.027978 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.035827 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.025919 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.036896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020772 ******************************************************************************* -------------------------- 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. 11 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4823159460 13.1244845159 2 1.0088300997 27.4516634466 3 1.0463008239 28.4712937174 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.569265228997992 @@ 7 2 -108.042751075209978 @@ 7 3 -108.005280351086185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5015 % Double Excitation Contribution : 3.4985 % ||T1||/||T2|| : 5.2520 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 | | 0.972224 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.044703 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.100697 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078563 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.037408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0394 % Double Excitation Contribution : 2.9606 % ||T1||/||T2|| : 5.7251 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 | | 0.982156 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.038129 | | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.038365 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.051591 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.047332 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.051278 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.063029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197017 Printed all double excitations greater than 0.034413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2246 % Double Excitation Contribution : 3.7754 % ||T1||/||T2|| : 5.0485 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 | | 0.975154 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.081203 | | 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.043711 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081646 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.049676 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.044221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196188 Printed all double excitations greater than 0.038861 ******************************************************************************* -------------------------- 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. 11 Start vector guessed from diagonal ... selected element no. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4214854044 11.4692012780 2 0.9861476292 26.8344420263 3 1.0319368751 28.0804307897 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.630095770551904 @@ 7 2 -108.065433545738571 @@ 7 3 -108.019644299815695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1565 % Double Excitation Contribution (+/-): 0.2418 % / 0.6018 % ||T1||/||T2|| : 10.8419 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 | | 0.983758 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.026590 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026511 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.037786 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199155 Printed all double excitations greater than 0.018369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1615 % Double Excitation Contribution (+/-): 0.2331 % / 0.6053 % ||T1||/||T2|| : 10.8749 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 | | 0.278207 | | 5 3 | 1 1 | 11 | | 0.943149 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.024236 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.021730 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.022186 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.024608 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.020581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9213 % Double Excitation Contribution (+/-): 0.2960 % / 0.7828 % ||T1||/||T2|| : 9.5762 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 | | 0.934977 | | 5 3 | 1 1 | 11 | | -0.295301 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.027978 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.035827 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.025919 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.036896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020772 ******************************************************************************* -------------------------- 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 0.5679039811 15.4534534247 2 0.5830897906 15.8666803216 3 1.3638150290 37.1112947459 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.483677193828044 @@ 8 2 -108.468491384325006 @@ 8 3 -107.687766145935939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5942 % Double Excitation Contribution : 1.4058 % ||T1||/||T2|| : 8.3747 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 | | -0.694369 | | 7 2 | 1 1 | 4 | | 0.694371 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005041 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005041 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.004864 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.004864 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006250 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.008179 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006250 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.008179 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009879 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005759 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008597 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013697 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.004789 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018256 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009017 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010137 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008247 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009042 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009349 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008247 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009880 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005759 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.004789 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018256 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008597 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013696 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009017 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009042 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009349 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010137 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007449 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008801 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007449 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008801 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.018988 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.004834 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.018988 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010483 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006035 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006301 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011791 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.008887 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008209 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006365 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008485 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011791 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007522 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006152 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008235 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008235 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005429 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007522 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006152 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.016545 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.016545 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005429 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007783 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.004834 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.018989 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.018989 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010484 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006035 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006301 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.008888 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008209 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006365 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008485 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011791 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011791 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005429 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007522 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006152 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006152 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007522 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.016545 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008235 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008235 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005429 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.016545 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007783 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009879 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013395 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006688 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009017 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008009 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013200 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013140 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005759 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.004896 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009385 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015195 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011328 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008198 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017203 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011248 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007059 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016290 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005759 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.004896 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013396 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006688 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017204 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009879 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011247 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013200 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009385 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016290 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011328 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008198 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007059 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009017 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015195 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008009 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198589 Printed all double excitations greater than 0.004743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2405 % Double Excitation Contribution : 1.7595 % ||T1||/||T2|| : 7.4721 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 | | 0.694789 | | 7 2 | 1 1 | 4 | | 0.694786 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036504 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198233 Printed all double excitations greater than 0.026530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7325 % Double Excitation Contribution : 4.2675 % ||T1||/||T2|| : 4.7363 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 | | 0.686203 | | 7 2 | 2 1 | 5 | | 0.686556 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.047686 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.057574 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.057597 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.047664 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.052914 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.045555 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.052895 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.045535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041316 ******************************************************************************* -------------------------- 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 0.5285934736 14.3837601007 2 0.5654577436 15.3868879166 3 1.3430304595 36.5457178389 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.522987701364457 @@ 8 2 -108.486123431315718 @@ 8 3 -107.708550715461584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5983 % Double Excitation Contribution (+/-): 0.1022 % / 0.2994 % ||T1||/||T2|| : 15.7468 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 | | 0.695064 | | 7 2 | 1 1 | 4 | | 0.695055 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.002578 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.002578 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003175 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004090 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003175 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004091 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004121 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004039 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006347 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004555 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007749 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003354 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003814 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004841 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004515 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003815 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004121 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008953 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004555 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004872 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007749 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004039 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006347 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003050 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004841 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003748 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004514 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003354 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003745 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004398 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003744 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004398 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009129 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002884 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005197 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.002769 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005016 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.002904 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003408 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003062 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005464 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004366 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004018 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003069 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004108 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004678 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003257 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003473 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004191 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002733 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003767 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.003791 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003032 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003208 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005061 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003684 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003768 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004876 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.006666 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003568 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.002638 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003375 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007777 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003305 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003620 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003767 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002884 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005196 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.002769 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009129 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005017 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.002904 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003407 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003062 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004366 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004018 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003069 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004108 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005464 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.003791 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004678 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002786 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003032 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003620 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004877 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.006666 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003768 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003375 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007777 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003568 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.002638 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003257 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003474 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004191 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003208 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005061 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002733 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003767 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003684 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003305 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003767 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004397 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004910 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.006327 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003295 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004475 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003625 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003884 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004165 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.006340 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004674 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006460 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002875 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002846 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004473 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005951 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.005505 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004072 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004387 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008699 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004156 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003464 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007996 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002875 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002846 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004387 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008953 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.006327 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004872 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003296 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008699 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004398 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004910 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004156 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004165 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.006341 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004473 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003049 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007996 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003748 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005505 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004072 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003464 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004475 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005951 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003624 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003884 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004674 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.002535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4516 % Double Excitation Contribution (+/-): 0.1275 % / 0.4209 % ||T1||/||T2|| : 13.4668 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 | | 0.697259 | | 7 2 | 1 1 | 4 | | -0.697258 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017952 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.014811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9169 % Double Excitation Contribution (+/-): 0.1863 % / 0.8968 % ||T1||/||T2|| : 9.5564 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 | | 0.693348 | | 7 2 | 2 1 | 5 | | 0.693270 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.024057 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.024050 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.021940 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.021952 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020815 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 : -109.0515811749514370 Iter. 1: Coupled cluster CCSD energy : -109.0560303182189301 Iter. 2: Coupled cluster CCSD energy : -109.0613086999272383 Iter. 3: Coupled cluster CCSD energy : -109.0613391631600138 Iter. 4: Coupled cluster CCSD energy : -109.0614654841611326 Iter. 5: Coupled cluster CCSD energy : -109.0614796873789913 Iter. 6: Coupled cluster CCSD energy : -109.0614802317238059 Iter. 7: Coupled cluster CCSD energy : -109.0614806786406206 Iter. 8: Coupled cluster CCSD energy : -109.0614806728025457 CCSD energy converged to within 0.10D-07 is -109.061480672803 Final 2-norm of the CC vector function: 1.57184304D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0515811750 Total CCSD energy: -109.0614806728 +--------------------------------------------+ ! 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 0.9359455343 25.4683735337 2 0.9831890153 26.7539340477 3 1.0255667287 27.9070902874 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.125535138492737 @@ 1 2 -108.078291657452596 @@ 1 3 -108.035913944110646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0089 % Double Excitation Contribution : 6.9911 % ||T1||/||T2|| : 3.6474 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 | | -0.359110 | | 2 2 | 1 1 | 16 | | -0.198752 | | 3 3 | 1 1 | 18 | | -0.198752 | | 5 5 | 1 2 | 26 | | 0.848936 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053435 | | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.058997 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.058997 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.080180 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.080180 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.053763 | | 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.053896 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.053763 | | 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.053896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192882 Printed all double excitations greater than 0.052882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6903 % Double Excitation Contribution : 8.3097 % ||T1||/||T2|| : 3.3218 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 | | 0.877805 | | 5 5 | 1 2 | 26 | | 0.345818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.061952 | | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.065358 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.065358 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.065897 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.065897 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.094950 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.094950 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.083769 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.083770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191510 Printed all double excitations greater than 0.057653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8521 % Double Excitation Contribution : 77.1479 % ||T1||/||T2|| : 0.5443 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 | | 0.243453 | | 1 1 | 2 3 | 12 | | 0.244554 | | 5 5 | 1 2 | 26 | | 0.306568 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.301730 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.301734 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.503389 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.503396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.095608 Printed all double excitations greater than 0.175668 -------------------------- 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 0.8543663186 23.2484901522 2 0.9579374257 26.0668033387 3 1.0141241057 27.5957206774 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.207114354174777 @@ 1 2 -108.103543247145666 @@ 1 3 -108.047356567081522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1014 % Double Excitation Contribution (+/-): 0.1301 % / 0.7686 % ||T1||/||T2|| : 10.5015 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 | | -0.490243 | | 1 1 | 2 3 | 12 | | 0.285814 | | 5 5 | 1 2 | 26 | | 0.806838 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026110 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026110 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026989 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199099 Printed all double excitations greater than 0.018959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5688 % Double Excitation Contribution (+/-): 0.3088 % / 1.1224 % ||T1||/||T2|| : 8.2989 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 | | 0.803377 | | 1 1 | 2 3 | 12 | | 0.410323 | | 5 5 | 1 2 | 26 | | 0.298980 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024644 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024644 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024214 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024214 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041613 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.198564 Printed all double excitations greater than 0.023926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3973 % Double Excitation Contribution (+/-): 0.4407 % / 1.1620 % ||T1||/||T2|| : 7.8355 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 | | 0.301565 | | 1 1 | 2 3 | 12 | | -0.475336 | | 2 2 | 1 1 | 16 | | -0.493632 | | 3 3 | 1 1 | 18 | | -0.493641 | | 5 5 | 1 2 | 26 | | 0.415636 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.026180 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033735 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.026180 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033735 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.029800 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.029801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198391 Printed all double excitations greater than 0.025320 ******************************************************************************* -------------------------- 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 0.5851397556 15.9224627048 2 0.9760014889 26.5583515027 3 1.0874431232 29.5908326330 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.476340917252031 @@ 2 2 -108.085479183949190 @@ 2 3 -107.974037549560947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8935 % Double Excitation Contribution : 8.1065 % ||T1||/||T2|| : 3.3669 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 | | 0.949223 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184760 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.113006 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.071370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191722 Printed all double excitations greater than 0.056944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1215 % Double Excitation Contribution : 5.8785 % ||T1||/||T2|| : 4.0014 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 | | 0.965558 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.058774 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.048970 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.061102 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.057235 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.062612 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.078482 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.084715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1027 % Double Excitation Contribution : 4.8973 % ||T1||/||T2|| : 4.4067 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 | | 0.968148 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.061092 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.046276 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.047980 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.048571 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.086992 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.050998 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.077580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044260 ******************************************************************************* -------------------------- 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 0.4845601424 13.1855522075 2 0.9492118982 25.8293696580 3 1.0503140296 28.5804986006 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.576920530407733 @@ 2 2 -108.112268774623999 @@ 2 3 -108.011166643202486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6849 % Double Excitation Contribution (+/-): 0.2037 % / 1.1114 % ||T1||/||T2|| : 8.6627 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 | | 0.981242 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032815 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.030177 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.057889 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024087 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.026642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2976 % Double Excitation Contribution (+/-): 0.2542 % / 1.4481 % ||T1||/||T2|| : 7.5988 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 | | 0.976600 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.026912 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039468 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.028817 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.040215 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040735 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.027130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3178 % Double Excitation Contribution (+/-): 17.1234 % / 74.5588 % ||T1||/||T2|| : 0.3012 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 | | -0.143574 | | 1 2 | 2 1 | 8 | | 0.116204 | | 2 1 | 1 3 | 5 | | 0.192855 | | 6 5 | 2 2 | 17 | | 0.069254 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.548213 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.395462 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.613682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.057681 Printed all double excitations greater than 0.191502 ******************************************************************************* -------------------------- 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 0.5851397556 15.9224627048 2 0.9760014889 26.5583515027 3 1.0874431232 29.5908326330 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.476340917252045 @@ 3 2 -108.085479183949190 @@ 3 3 -107.974037549560947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8935 % Double Excitation Contribution : 8.1065 % ||T1||/||T2|| : 3.3669 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 | | 0.949223 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.113006 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184760 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.071370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191722 Printed all double excitations greater than 0.056944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1215 % Double Excitation Contribution : 5.8785 % ||T1||/||T2|| : 4.0014 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 | | 0.965558 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.058774 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.048970 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.061102 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.057235 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.062612 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.084715 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.078482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194032 Printed all double excitations greater than 0.048491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1027 % Double Excitation Contribution : 4.8973 % ||T1||/||T2|| : 4.4067 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 | | 0.968148 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.061092 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.046276 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.047980 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.048571 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.086992 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.050998 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.077580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195041 Printed all double excitations greater than 0.044260 ******************************************************************************* -------------------------- 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 0.4845601424 13.1855522075 2 0.9492118982 25.8293696580 3 1.0503140296 28.5804986006 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.576920530407733 @@ 3 2 -108.112268774623999 @@ 3 3 -108.011166643202486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6849 % Double Excitation Contribution (+/-): 0.2037 % / 1.1114 % ||T1||/||T2|| : 8.6627 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 | | 0.981242 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.057889 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032815 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024087 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.030177 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.026642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198681 Printed all double excitations greater than 0.022935 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2976 % Double Excitation Contribution (+/-): 0.2542 % / 1.4481 % ||T1||/||T2|| : 7.5988 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 | | 0.976600 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.026912 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039468 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.028817 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.040735 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.040215 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.027130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198290 Printed all double excitations greater than 0.026095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3178 % Double Excitation Contribution (+/-): 17.1234 % / 74.5588 % ||T1||/||T2|| : 0.3012 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 | | -0.143574 | | 1 3 | 2 1 | 9 | | 0.116204 | | 3 1 | 1 3 | 5 | | 0.192855 | | 7 5 | 2 2 | 17 | | 0.069254 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.548213 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.395462 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.613682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.057681 Printed all double excitations greater than 0.191502 ******************************************************************************* -------------------------- 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 0.9951311621 27.0788963903 2 1.0751596047 29.2565810907 3 1.0791937101 29.3663546818 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.066349510736174 @@ 4 2 -107.986321068096743 @@ 4 3 -107.982286962726704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4196 % Double Excitation Contribution : 99.5804 % ||T1||/||T2|| : 0.0649 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 | | -0.055412 | | 8 5 | 1 2 | 9 | | 0.032375 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.523626 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.821217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.012955 Printed all double excitations greater than 0.199580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5887 % Double Excitation Contribution : 5.4113 % ||T1||/||T2|| : 4.1809 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 | | 0.687582 | | 3 2 | 1 1 | 4 | | 0.687582 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.053071 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.058018 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.053071 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.058018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194513 Printed all double excitations greater than 0.046524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3440 % Double Excitation Contribution : 4.6560 % ||T1||/||T2|| : 4.5252 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 | | -0.690386 | | 3 2 | 1 1 | 4 | | 0.690386 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.047515 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.047515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195289 Printed all double excitations greater than 0.043155 ******************************************************************************* -------------------------- 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 0.9658495828 26.2821040864 2 1.0541087601 28.6837584706 3 1.0785643979 29.3492302258 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.095631090010016 @@ 4 2 -108.007371912685073 @@ 4 3 -107.982916274927504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0061 % Double Excitation Contribution (+/-): 0.5889 % / 99.4050 % ||T1||/||T2|| : 0.0078 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 | | 0.005516 | | 3 2 | 1 1 | 4 | | -0.005516 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.516850 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.822921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.001562 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7208 % Double Excitation Contribution (+/-): 0.1325 % / 1.1467 % ||T1||/||T2|| : 8.7847 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 | | 0.702494 | | 3 2 | 1 1 | 4 | | 0.702494 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.031544 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.027706 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.031544 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.027706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198717 Printed all double excitations greater than 0.022621 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4386 % Double Excitation Contribution (+/-): 0.1544 % / 1.4070 % ||T1||/||T2|| : 7.9402 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 | | -0.701488 | | 3 2 | 1 1 | 4 | | 0.701488 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.037720 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.031897 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.037720 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.031897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198433 Printed all double excitations greater than 0.024991 ******************************************************************************* -------------------------- 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 0.5758088805 15.6685566782 2 0.7731225967 21.0377360211 3 0.8697416681 23.6668746931 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.485671792324823 @@ 5 2 -108.288358076070992 @@ 5 3 -108.191739004740072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9084 % Double Excitation Contribution : 3.0916 % ||T1||/||T2|| : 5.5987 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 | | -0.689781 | | 7 3 | 1 1 | 22 | | 0.689781 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.036948 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067065 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036948 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035166 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7761 % Double Excitation Contribution : 3.2239 % ||T1||/||T2|| : 5.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.199475 | | 6 2 | 1 1 | 19 | | 0.664616 | | 7 3 | 1 1 | 22 | | 0.664616 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037509 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063863 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037509 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8573 % Double Excitation Contribution : 5.1427 % ||T1||/||T2|| : 4.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.946135 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.058123 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.064972 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.063147 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.081997 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.081997 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.045846 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.045846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.045355 ******************************************************************************* -------------------------- 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 0.4772797158 12.9874417215 2 0.5240390245 14.2598272372 3 0.8105893449 22.0572581005 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.584200957030106 @@ 5 2 -108.537441648283561 @@ 5 3 -108.250891327906004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5105 % Double Excitation Contribution (+/-): 0.1224 % / 0.3671 % ||T1||/||T2|| : 14.2581 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 | | 0.690644 | | 7 3 | 1 1 | 22 | | 0.690644 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003605 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003605 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003604 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004113 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003604 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004113 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003060 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003060 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004099 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003926 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003531 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006557 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002803 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011218 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008652 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003438 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003843 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006896 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004708 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003336 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003956 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005226 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008108 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003306 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002850 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004099 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003926 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003531 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006557 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003336 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003956 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005226 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008108 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009387 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002922 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002803 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008652 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004102 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002850 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003306 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009693 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011218 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003438 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003843 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006896 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004708 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004719 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004920 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004719 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004920 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003052 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010856 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003120 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010856 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003093 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003093 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005793 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003925 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003186 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004072 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004368 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004567 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004499 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003440 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004670 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007628 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003014 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007628 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002821 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004578 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003236 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003532 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003023 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002832 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006555 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003136 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003837 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003896 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009925 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003661 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004620 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003943 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003010 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010175 | | 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002809 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010175 | | 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.002809 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003141 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003010 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007763 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005225 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010856 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003052 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010856 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003120 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003093 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005793 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003925 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003186 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004072 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007628 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004368 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004567 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004499 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003440 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004670 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003093 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007628 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003014 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003023 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003010 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002821 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004578 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003532 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003896 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009925 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003136 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003837 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003943 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002832 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006555 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010175 | | 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.002809 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003661 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004620 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003236 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003010 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007763 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010175 | | 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.002809 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003141 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005225 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003926 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003926 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009387 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004102 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009693 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4835 % Double Excitation Contribution (+/-): 0.0916 % / 0.4249 % ||T1||/||T2|| : 13.8786 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 | | -0.694407 | | 7 3 | 1 1 | 22 | | 0.694407 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003294 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003294 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003631 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004151 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003631 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004151 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003088 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003088 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004359 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004088 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.003667 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.007410 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.002925 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011248 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012532 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005159 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004249 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006339 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005053 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003602 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003688 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005064 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008026 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003234 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012306 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005084 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003612 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004359 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004088 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003667 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007410 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003602 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003688 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005064 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008026 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003520 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012306 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003612 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.002925 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006707 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003165 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005084 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003234 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003651 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012532 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011248 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005159 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004249 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006339 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005053 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004504 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004715 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004504 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004715 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003116 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011082 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003183 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005497 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003120 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005785 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004145 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003495 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004194 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004431 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004703 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004585 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003516 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004636 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007638 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003044 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002892 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004490 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003034 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003442 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003058 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004662 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003507 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005076 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.002983 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006709 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004031 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004240 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010617 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003824 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004784 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003628 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003606 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009950 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.002992 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003236 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004052 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005137 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005497 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003116 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011082 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003183 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003120 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005785 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004145 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003495 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004194 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004431 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004703 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004585 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003516 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004636 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007638 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003044 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003058 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003236 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004662 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002892 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004490 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003507 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003442 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005076 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004052 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004240 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010617 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004031 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003628 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002983 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006709 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003824 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004784 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003034 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003606 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009950 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002992 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005137 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004546 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006570 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003239 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004630 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003392 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003667 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006636 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003386 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004546 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006570 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003239 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004630 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006707 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003392 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003520 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003386 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003165 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003651 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003667 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002875 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7020 % Double Excitation Contribution (+/-): 0.2105 % / 1.0875 % ||T1||/||T2|| : 8.7201 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 | | -0.243567 | | 5 1 | 1 3 | 13 | | 0.939492 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034588 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034588 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.028424 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.025485 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.028424 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.025485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022786 ******************************************************************************* -------------------------- 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 0.4789343526 13.0324666800 2 0.9973527920 27.1393500158 3 1.0400515683 28.3012428228 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.582546320199796 @@ 6 2 -108.064127880807760 @@ 6 3 -108.021429104515931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8126 % Double Excitation Contribution : 5.1874 % ||T1||/||T2|| : 4.2752 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 | | 0.963729 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.138689 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088116 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.049488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194744 Printed all double excitations greater than 0.045552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7385 % Double Excitation Contribution : 5.2615 % ||T1||/||T2|| : 4.2433 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 | | 0.968500 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.052671 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.050030 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053071 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059742 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.048534 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.081415 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.054101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3255 % Double Excitation Contribution : 6.6745 % ||T1||/||T2|| : 3.7393 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 | | 0.955539 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.058132 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.088271 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.062947 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.096189 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.075301 | | 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.054352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193210 Printed all double excitations greater than 0.051670 ******************************************************************************* -------------------------- 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 0.4192829935 11.4092706278 2 0.9771499154 26.5896017779 3 1.0213212628 27.7915652834 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.642197679341805 @@ 6 2 -108.084330757430251 @@ 6 3 -108.040159410019442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9283 % Double Excitation Contribution (+/-): 0.2094 % / 0.8623 % ||T1||/||T2|| : 9.6079 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 | | 0.982197 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028072 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048969 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.027043 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6217 % Double Excitation Contribution (+/-): 0.2167 % / 1.1615 % ||T1||/||T2|| : 8.4590 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 | | 0.217603 | | 5 2 | 1 1 | 10 | | 0.956982 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.026669 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.029167 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.026984 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.030298 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.024136 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.027045 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8748 % Double Excitation Contribution (+/-): 0.2002 % / 1.9250 % ||T1||/||T2|| : 6.7864 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 | | 0.943759 | | 5 2 | 1 1 | 10 | | -0.221030 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.032508 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.041746 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.048940 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044932 | | 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.041807 | | 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.031356 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.032181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029156 ******************************************************************************* -------------------------- 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 0.4789343526 13.0324666800 2 0.9973527920 27.1393500158 3 1.0400515683 28.3012428228 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.582546320199796 @@ 7 2 -108.064127880807774 @@ 7 3 -108.021429104515931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8126 % Double Excitation Contribution : 5.1874 % ||T1||/||T2|| : 4.2752 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 | | 0.963729 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.138689 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088116 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.049488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194744 Printed all double excitations greater than 0.045552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7385 % Double Excitation Contribution : 5.2615 % ||T1||/||T2|| : 4.2433 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 | | 0.968500 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.052671 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.050030 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053071 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059742 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.048534 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.081415 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.054101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194667 Printed all double excitations greater than 0.045876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3255 % Double Excitation Contribution : 6.6745 % ||T1||/||T2|| : 3.7393 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 | | 0.955539 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.088271 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.062947 | | 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.058132 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.096189 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.075301 | | 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.054352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.193210 Printed all double excitations greater than 0.051670 ******************************************************************************* -------------------------- 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 0.4192829935 11.4092706278 2 0.9771499154 26.5896017779 3 1.0213212628 27.7915652834 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.642197679341805 @@ 7 2 -108.084330757430251 @@ 7 3 -108.040159410019442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9283 % Double Excitation Contribution (+/-): 0.2094 % / 0.8623 % ||T1||/||T2|| : 9.6079 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 | | 0.982197 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028072 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.027043 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048969 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6217 % Double Excitation Contribution (+/-): 0.2167 % / 1.1615 % ||T1||/||T2|| : 8.4590 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 | | 0.217603 | | 5 3 | 1 1 | 11 | | 0.956982 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.026669 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.029167 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.026984 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.030298 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.024136 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.027045 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8748 % Double Excitation Contribution (+/-): 0.2002 % / 1.9250 % ||T1||/||T2|| : 6.7864 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 | | 0.943759 | | 5 3 | 1 1 | 11 | | -0.221030 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.041746 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.048940 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044932 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.032508 | | 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.031356 | | 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.041807 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.032181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029156 ******************************************************************************* -------------------------- 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 0.5648103825 15.3692723251 2 0.5758087690 15.6685536460 3 1.1898240460 32.3767592566 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.496670290262500 @@ 8 2 -108.485671903755090 @@ 8 3 -107.871656626851319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0694 % Double Excitation Contribution : 1.9306 % ||T1||/||T2|| : 7.1272 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 | | -0.692330 | | 7 2 | 1 1 | 4 | | 0.692330 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005626 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005626 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006314 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006314 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006985 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007990 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006985 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007990 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012703 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009308 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.011236 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013240 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019727 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013366 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013186 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008112 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010910 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009530 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008112 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012703 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009308 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019727 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.011236 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013240 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013366 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010910 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009530 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013186 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008606 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009090 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008606 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009090 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021565 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021565 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005709 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011235 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008439 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008306 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015210 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007225 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009330 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009353 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007125 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008948 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005709 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015210 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005786 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009316 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005980 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007211 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010100 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010100 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006046 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009316 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007211 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020487 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005619 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020487 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006046 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010916 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021565 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021565 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005709 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005709 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011235 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008439 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008306 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007225 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009330 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009353 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007125 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008948 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015210 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015210 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006046 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009316 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005980 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007211 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007211 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005786 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009316 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005619 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020487 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010100 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010100 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006046 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020487 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010916 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012703 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.008440 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010689 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013366 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007306 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015538 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015792 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009308 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005906 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011034 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016791 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012678 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009620 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.014686 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017176 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008445 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019067 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009308 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005906 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.008440 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010689 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.014686 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012703 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017176 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015538 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011034 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019067 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012678 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009620 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008445 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013366 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016791 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007306 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198060 Printed all double excitations greater than 0.005558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9084 % Double Excitation Contribution : 3.0916 % ||T1||/||T2|| : 5.5987 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 | | 0.689782 | | 7 2 | 1 1 | 4 | | 0.689782 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.036948 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067067 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.036948 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196884 Printed all double excitations greater than 0.035166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0411 % Double Excitation Contribution : 99.9589 % ||T1||/||T2|| : 0.0203 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 | | -0.006245 | | 6 3 | 2 1 | 8 | | -0.012896 | | 7 2 | 1 1 | 4 | | 0.006245 | | 7 2 | 2 1 | 5 | | 0.012896 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.679552 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.679552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.004055 Printed all double excitations greater than 0.199959 ******************************************************************************* -------------------------- 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 0.5240390240 14.2598272240 2 0.5566753218 15.1479060621 3 1.0110110180 27.5110092520 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.537441648768848 @@ 8 2 -108.504805350987553 @@ 8 3 -108.050469654778439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4835 % Double Excitation Contribution (+/-): 0.0916 % / 0.4249 % ||T1||/||T2|| : 13.8788 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 | | 0.694406 | | 7 2 | 1 1 | 4 | | 0.694405 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003089 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003089 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003294 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003294 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003631 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004151 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003631 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004151 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004088 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003652 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006012 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005899 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007819 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003287 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003718 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006252 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004601 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003718 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004088 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006707 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005899 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003652 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007819 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003652 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006012 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003520 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006252 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003165 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004601 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003286 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004504 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004715 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004504 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004715 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011082 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003116 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005497 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003183 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005785 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004145 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003495 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004194 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007638 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004430 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004703 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004585 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003515 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004636 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003120 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003044 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003058 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002892 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004489 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003034 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003442 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005076 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003236 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004052 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004662 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003507 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.002983 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006709 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003667 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004031 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004241 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.010616 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003823 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.004783 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003628 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009951 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002992 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003606 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005137 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003116 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005497 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003183 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011082 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003120 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005785 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004145 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003495 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004194 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004430 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004703 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004585 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003515 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004636 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003044 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007638 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004662 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002892 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004490 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003507 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003058 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003606 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004241 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.010616 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004031 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003628 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009951 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003823 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.004783 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003034 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003442 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005076 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.002983 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006709 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003236 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004052 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003667 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002992 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005137 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004547 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006570 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.004204 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005048 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006636 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003602 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003688 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003667 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007408 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005064 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008026 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003240 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004630 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.002925 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005156 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005634 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006340 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005053 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004358 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008740 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006186 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004248 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009440 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003240 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004630 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.002925 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004358 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006707 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.004204 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003652 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005048 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008740 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004547 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006570 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006186 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003667 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007408 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005156 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003519 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009440 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003165 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006340 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005053 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004248 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006636 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005634 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003602 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003688 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005064 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.002875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0959 % Double Excitation Contribution (+/-): 0.1157 % / 0.7884 % ||T1||/||T2|| : 10.4693 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 | | 0.695638 | | 7 2 | 1 1 | 4 | | -0.695638 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034184 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6551 % Double Excitation Contribution (+/-): 0.4206 % / 97.9243 % ||T1||/||T2|| : 0.1297 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 | | 0.087866 | | 8 1 | 1 3 | 3 | | -0.093730 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.684205 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.684207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.025730 Printed all double excitations greater than 0.198338 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 : -109.0614806728025457 Iter. 1: Coupled cluster CC3 energy : -109.0689477592329695 Iter. 2: Coupled cluster CC3 energy : -109.0688786461028172 Iter. 3: Coupled cluster CC3 energy : -109.0690646349163018 Iter. 4: Coupled cluster CC3 energy : -109.0690678959973781 Iter. 5: Coupled cluster CC3 energy : -109.0690684651005853 Iter. 6: Coupled cluster CC3 energy : -109.0690688659599488 Iter. 7: Coupled cluster CC3 energy : -109.0690689759262852 Iter. 8: Coupled cluster CC3 energy : -109.0690690112276116 Iter. 9: Coupled cluster CC3 energy : -109.0690690139103651 CC3 energy converged to within 0.10D-07 is -109.069069013910 Final 2-norm of the CC vector function: 7.96959532D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0614806728 Total CC3 energy: -109.0690690139 +--------------------------------------------+ ! 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= 1.025567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9255881227 25.1865340263 2 0.9518468313 25.9010698362 3 0.9882154882 26.8907113315 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.143480891234518 @@ 1 2 -108.117222182585365 @@ 1 3 -108.080853525716307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.4616 % Double Excitation Contribution : 32.5384 % ||T1||/||T2|| : 1.4399 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 | | -0.227596 | | 5 5 | 1 2 | 26 | | 0.757410 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.195802 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.195804 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.289227 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.289231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.164270 Printed all double excitations greater than 0.114085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.0878 % Double Excitation Contribution : 38.9122 % ||T1||/||T2|| : 1.2530 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 | | -0.501367 | | 2 2 | 1 1 | 16 | | -0.198854 | | 3 3 | 1 1 | 18 | | -0.198854 | | 5 5 | 1 2 | 26 | | 0.525885 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.177348 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.177352 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.359705 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.359714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.156317 Printed all double excitations greater than 0.124759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2727 % Double Excitation Contribution : 10.7273 % ||T1||/||T2|| : 2.8848 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 | | 0.818325 | | 5 5 | 1 2 | 26 | | 0.455495 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.091067 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.091067 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.106121 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.106121 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.117701 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.117707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.188968 Printed all double excitations greater than 0.065505 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.988215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.925934 25.195951 2 0.952334 25.914313 3 0.988275 26.892324 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.080794253053824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.5758 % Double Excitation Contribution : 31.4242 % ||T1||/||T2|| : 1.4772 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 | | -0.231866 | | 5 5 | 1 2 | 26 | | 0.762744 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.192316 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.192319 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.282239 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.282244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.165621 Printed all double excitations greater than 0.112115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1153 % Double Excitation Contribution : 39.8847 % ||T1||/||T2|| : 1.2277 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 | | -0.504520 | | 2 2 | 1 1 | 16 | | -0.197885 | | 3 3 | 1 1 | 18 | | -0.197885 | | 5 5 | 1 2 | 26 | | 0.514114 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.181202 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.181210 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.364438 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.364452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.155068 Printed all double excitations greater than 0.126309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1902 % Double Excitation Contribution : 10.8098 % ||T1||/||T2|| : 2.8724 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 | | 0.817352 | | 5 5 | 1 2 | 26 | | 0.456391 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.090802 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.090802 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.105852 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.105851 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.119498 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.119510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188881 Printed all double excitations greater than 0.065756 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= 0.952334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926250 25.204556 2 0.952800 25.927009 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= 0.952800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926247 25.204465 2 0.952795 25.926866 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.116274202486565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.5763 % Double Excitation Contribution : 30.4237 % ||T1||/||T2|| : 1.5123 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 | | -0.235726 | | 5 5 | 1 2 | 26 | | 0.767475 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.189084 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.189089 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.275855 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.275864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.166825 Printed all double excitations greater than 0.110315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2280 % Double Excitation Contribution : 40.7720 % ||T1||/||T2|| : 1.2053 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 | | -0.507599 | | 2 2 | 1 1 | 16 | | -0.196985 | | 3 3 | 1 1 | 18 | | -0.196986 | | 5 5 | 1 2 | 26 | | 0.502912 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.184685 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.184708 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.368664 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.368705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.153919 Printed all double excitations greater than 0.127706 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926468 25.210471 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926468 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926467 25.210445 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.142602185948036 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.2807 % Double Excitation Contribution : 29.7193 % ||T1||/||T2|| : 1.5378 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 | | -0.238385 | | 5 5 | 1 2 | 26 | | 0.770790 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.186770 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.186779 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.271284 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.271302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.167667 Printed all double excitations greater than 0.109031 -------------------------- 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= 1.014124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8532429797 23.2179225464 2 0.9582539802 26.0754172269 3 1.0121938790 27.5431965377 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.215826034160997 @@ 1 2 -108.110815033675337 @@ 1 3 -108.056875134862310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9387 % Double Excitation Contribution (+/-): 0.1455 % / 0.9158 % ||T1||/||T2|| : 9.6551 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 | | -0.492260 | | 1 1 | 2 3 | 12 | | 0.286972 | | 5 5 | 1 2 | 26 | | 0.804013 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029837 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029837 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031367 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2686 % Double Excitation Contribution (+/-): 0.3769 % / 1.3545 % ||T1||/||T2|| : 7.5336 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 | | 0.798533 | | 1 1 | 2 3 | 12 | | 0.414994 | | 5 5 | 1 2 | 26 | | 0.295326 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027902 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027902 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029218 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029218 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.046774 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.046774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8514 % Double Excitation Contribution (+/-): 0.5894 % / 1.5592 % ||T1||/||T2|| : 6.7485 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 | | 0.303927 | | 1 1 | 2 3 | 12 | | -0.460865 | | 2 2 | 1 1 | 16 | | -0.495207 | | 3 3 | 1 1 | 18 | | -0.495211 | | 5 5 | 1 2 | 26 | | 0.420274 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.032652 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.042922 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.032652 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.042922 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.034671 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.034671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029316 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= 1.012194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853243 23.217914 2 0.958250 26.075317 3 1.012189 27.543069 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.056879837524775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9387 % Double Excitation Contribution (+/-): 0.1455 % / 0.9158 % ||T1||/||T2|| : 9.6551 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 | | -0.492253 | | 1 1 | 2 3 | 12 | | 0.286970 | | 5 5 | 1 2 | 26 | | 0.804019 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029837 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029837 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031367 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2685 % Double Excitation Contribution (+/-): 0.3769 % / 1.3546 % ||T1||/||T2|| : 7.5335 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 | | 0.798554 | | 1 1 | 2 3 | 12 | | 0.414967 | | 5 5 | 1 2 | 26 | | 0.295342 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027902 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027902 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029220 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029220 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.046776 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.046776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8515 % Double Excitation Contribution (+/-): 0.5894 % / 1.5591 % ||T1||/||T2|| : 6.7487 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 | | 0.303889 | | 1 1 | 2 3 | 12 | | -0.460895 | | 2 2 | 1 1 | 16 | | -0.495219 | | 3 3 | 1 1 | 18 | | -0.495224 | | 5 5 | 1 2 | 26 | | 0.420240 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.032651 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.042919 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.032651 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.042919 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.034672 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.034672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197840 Printed all double excitations greater than 0.029315 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= 0.958250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853271 23.218677 2 0.958248 26.075248 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.110821270087698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9408 % Double Excitation Contribution (+/-): 0.1452 % / 0.9141 % ||T1||/||T2|| : 9.6648 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 | | -0.492213 | | 1 1 | 2 3 | 12 | | 0.286897 | | 5 5 | 1 2 | 26 | | 0.804084 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029787 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029787 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031322 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2744 % Double Excitation Contribution (+/-): 0.3754 % / 1.3501 % ||T1||/||T2|| : 7.5467 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 | | 0.798644 | | 1 1 | 2 3 | 12 | | 0.414862 | | 5 5 | 1 2 | 26 | | 0.295416 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027837 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027837 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029130 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029130 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.046670 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.046670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026272 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.853271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853333 23.220373 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.215735988514894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9464 % Double Excitation Contribution (+/-): 0.1446 % / 0.9090 % ||T1||/||T2|| : 9.6908 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 | | -0.492146 | | 1 1 | 2 3 | 12 | | 0.286828 | | 5 5 | 1 2 | 26 | | 0.804192 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029650 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029650 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031172 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198944 Printed all double excitations greater than 0.020529 ******************************************************************************* -------------------------- 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= 1.087443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5827262008 15.8567865402 2 0.9730414284 26.4778041593 3 1.0371592404 28.2225385782 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.486342813074231 @@ 2 2 -108.096027585550331 @@ 2 3 -108.031909773481019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3893 % Double Excitation Contribution : 10.6107 % ||T1||/||T2|| : 2.9025 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 | | 0.935799 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.218641 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.135426 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.087132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189092 Printed all double excitations greater than 0.065148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9045 % Double Excitation Contribution : 10.0955 % ||T1||/||T2|| : 2.9842 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 | | 0.942669 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.138910 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075934 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.082201 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089005 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.096285 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.106901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189636 Printed all double excitations greater than 0.063547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5939 % Double Excitation Contribution : 89.4061 % ||T1||/||T2|| : 0.3442 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 | | -0.165852 | | 2 1 | 1 3 | 5 | | 0.212012 | | 6 5 | 1 2 | 16 | | 0.181072 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.574070 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.192868 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.675009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.065097 Printed all double excitations greater than 0.189110 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= 1.037159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582776 15.858154 2 0.973116 26.479845 3 1.038539 28.260081 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= 1.038539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582776 15.858135 2 0.973115 26.479803 3 1.038505 28.259150 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.030564332010613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4375 % Double Excitation Contribution : 10.5625 % ||T1||/||T2|| : 2.9099 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 | | 0.936062 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.218027 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.135000 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189143 Printed all double excitations greater than 0.065000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0598 % Double Excitation Contribution : 9.9402 % ||T1||/||T2|| : 3.0100 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 | | 0.943522 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.136464 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075510 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.081701 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.088846 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.096134 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.104511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.189800 Printed all double excitations greater than 0.063056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5256 % Double Excitation Contribution : 89.4744 % ||T1||/||T2|| : 0.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.169875 | | 2 1 | 1 3 | 5 | | 0.207569 | | 6 5 | 1 2 | 16 | | 0.180510 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.574862 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.192531 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.674595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.064886 Printed all double excitations greater than 0.189182 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= 0.973115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582841 15.859918 2 0.973209 26.482373 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.095859678084182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4983 % Double Excitation Contribution : 10.5017 % ||T1||/||T2|| : 2.9193 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 | | 0.936393 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.217241 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.134473 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.189207 Printed all double excitations greater than 0.064813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2525 % Double Excitation Contribution : 9.7475 % ||T1||/||T2|| : 3.0429 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 | | 0.944582 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.133266 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075031 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.081056 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.088656 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.095948 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.101496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190003 Printed all double excitations greater than 0.062442 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583218 15.870168 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583218 15.870162 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.485851285779518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8040 % Double Excitation Contribution : 10.1960 % ||T1||/||T2|| : 2.9678 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 | | 0.938059 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213281 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.131771 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.084812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.189530 Printed all double excitations greater than 0.063862 ******************************************************************************* -------------------------- 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= 1.050314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4844615886 13.1828704221 2 0.9432118021 25.6660987377 3 0.9658597022 26.2823794487 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.584607425318239 @@ 2 2 -108.125857211833335 @@ 2 3 -108.103209311740244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3778 % Double Excitation Contribution (+/-): 0.2458 % / 1.3765 % ||T1||/||T2|| : 7.7874 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 | | 0.979472 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037088 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.035348 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.068716 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026032 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.032277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5403 % Double Excitation Contribution (+/-): 1.9755 % / 9.4842 % ||T1||/||T2|| : 2.7796 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 | | 0.927389 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.195259 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.127157 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.181930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188192 Printed all double excitations greater than 0.067704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.3376 % Double Excitation Contribution (+/-): 9.6972 % / 30.9652 % ||T1||/||T2|| : 1.2080 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 | | 0.749131 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.347924 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.296032 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.396192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.154062 Printed all double excitations greater than 0.127534 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.965860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484497 13.183836 2 0.943805 25.682228 3 0.967520 26.327559 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.967520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484499 13.183884 2 0.943796 25.682000 3 0.967488 26.326698 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.101580625158633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3870 % Double Excitation Contribution (+/-): 0.2445 % / 1.3685 % ||T1||/||T2|| : 7.8100 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 | | 0.979527 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036947 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.035203 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.068405 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025976 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.032122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0816 % Double Excitation Contribution (+/-): 1.6670 % / 8.2515 % ||T1||/||T2|| : 3.0137 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 | | 0.935325 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.180209 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.115098 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.166515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.189823 Printed all double excitations greater than 0.062987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0464 % Double Excitation Contribution (+/-): 10.5698 % / 34.3838 % ||T1||/||T2|| : 1.1066 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 | | 0.720393 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.367939 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.309536 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.417514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.148387 Printed all double excitations greater than 0.134095 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= 0.943796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484506 13.184068 2 0.943942 25.685966 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= 0.943942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484506 13.184072 2 0.943942 25.685964 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.125127175911857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3889 % Double Excitation Contribution (+/-): 0.2442 % / 1.3668 % ||T1||/||T2|| : 7.8148 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 | | 0.979539 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036919 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.035173 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.068348 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025962 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4560 % Double Excitation Contribution (+/-): 1.5910 % / 7.9531 % ||T1||/||T2|| : 3.0786 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 | | 0.937238 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.176325 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.111924 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.162636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190217 Printed all double excitations greater than 0.061787 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484712 13.189693 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484712 13.189697 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.584356562002412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4304 % Double Excitation Contribution (+/-): 0.2385 % / 1.3311 % ||T1||/||T2|| : 7.9189 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 | | 0.979785 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036282 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034485 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.066954 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025724 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.031436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025057 ******************************************************************************* -------------------------- 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= 1.087443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5827262008 15.8567865402 2 0.9730414284 26.4778041593 3 1.0371592404 28.2225385782 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.486342813074245 @@ 3 2 -108.096027585550331 @@ 3 3 -108.031909773481019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3893 % Double Excitation Contribution : 10.6107 % ||T1||/||T2|| : 2.9025 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 | | 0.935799 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.135426 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218641 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.087132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189092 Printed all double excitations greater than 0.065148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9045 % Double Excitation Contribution : 10.0955 % ||T1||/||T2|| : 2.9842 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 | | 0.942669 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.138910 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075934 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.082201 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.096285 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089005 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.106901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189636 Printed all double excitations greater than 0.063547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5939 % Double Excitation Contribution : 89.4061 % ||T1||/||T2|| : 0.3442 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 | | -0.165852 | | 3 1 | 1 3 | 5 | | 0.212012 | | 7 5 | 1 2 | 16 | | 0.181072 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.574070 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.675009 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.192868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.065097 Printed all double excitations greater than 0.189110 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= 1.037159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582776 15.858154 2 0.973116 26.479845 3 1.038539 28.260081 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= 1.038539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582776 15.858135 2 0.973115 26.479803 3 1.038505 28.259150 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.030564332010613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4375 % Double Excitation Contribution : 10.5625 % ||T1||/||T2|| : 2.9099 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 | | 0.936062 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.135000 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.218027 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189143 Printed all double excitations greater than 0.065000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0598 % Double Excitation Contribution : 9.9402 % ||T1||/||T2|| : 3.0100 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 | | 0.943522 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.136464 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075510 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.081701 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.096134 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.088846 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.104511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.189800 Printed all double excitations greater than 0.063056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5256 % Double Excitation Contribution : 89.4744 % ||T1||/||T2|| : 0.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.169875 | | 3 1 | 1 3 | 5 | | 0.207569 | | 7 5 | 1 2 | 16 | | 0.180510 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.574862 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.674595 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.192531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.064886 Printed all double excitations greater than 0.189182 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= 0.973115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.582841 15.859918 2 0.973209 26.482373 Converged root to diff. -0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.095859678084182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4983 % Double Excitation Contribution : 10.5017 % ||T1||/||T2|| : 2.9193 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 | | 0.936393 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.134473 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.217241 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.189207 Printed all double excitations greater than 0.064813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2525 % Double Excitation Contribution : 9.7475 % ||T1||/||T2|| : 3.0429 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 | | 0.944582 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.133266 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.075031 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.081056 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.095948 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.088656 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.101496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190003 Printed all double excitations greater than 0.062442 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.582841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583218 15.870168 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583218 15.870162 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.485851285779518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8040 % Double Excitation Contribution : 10.1960 % ||T1||/||T2|| : 2.9678 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 | | 0.938059 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.131771 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213281 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.084812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.189530 Printed all double excitations greater than 0.063862 ******************************************************************************* -------------------------- 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= 1.050314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4844615886 13.1828704221 2 0.9432118021 25.6660987377 3 0.9658597022 26.2823794487 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.584607425318239 @@ 3 2 -108.125857211833335 @@ 3 3 -108.103209311740244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3778 % Double Excitation Contribution (+/-): 0.2458 % / 1.3765 % ||T1||/||T2|| : 7.7874 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 | | 0.979472 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.068716 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037088 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026032 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.035348 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.032277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5403 % Double Excitation Contribution (+/-): 1.9755 % / 9.4842 % ||T1||/||T2|| : 2.7796 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 | | 0.927389 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.195259 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.127157 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.181930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188192 Printed all double excitations greater than 0.067704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.3376 % Double Excitation Contribution (+/-): 9.6972 % / 30.9652 % ||T1||/||T2|| : 1.2080 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 | | 0.749131 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.347924 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.296032 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.396192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.154062 Printed all double excitations greater than 0.127534 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.965860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484497 13.183836 2 0.943805 25.682228 3 0.967520 26.327559 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.967520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484499 13.183884 2 0.943796 25.682000 3 0.967488 26.326698 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.101580625158633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3870 % Double Excitation Contribution (+/-): 0.2445 % / 1.3685 % ||T1||/||T2|| : 7.8100 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 | | 0.979527 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.068405 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036947 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025976 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.035203 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.032122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0816 % Double Excitation Contribution (+/-): 1.6670 % / 8.2515 % ||T1||/||T2|| : 3.0137 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 | | 0.935325 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.180209 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.115098 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.166515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.189823 Printed all double excitations greater than 0.062987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.0464 % Double Excitation Contribution (+/-): 10.5698 % / 34.3838 % ||T1||/||T2|| : 1.1066 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 | | 0.720393 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.367939 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.309536 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.417514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.148387 Printed all double excitations greater than 0.134095 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= 0.943796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484506 13.184068 2 0.943942 25.685966 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= 0.943942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484506 13.184072 2 0.943942 25.685964 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.125127175911857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3889 % Double Excitation Contribution (+/-): 0.2442 % / 1.3668 % ||T1||/||T2|| : 7.8148 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 | | 0.979539 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.068348 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036919 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025962 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.035173 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.032093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4560 % Double Excitation Contribution (+/-): 1.5910 % / 7.9531 % ||T1||/||T2|| : 3.0786 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 | | 0.937238 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.176325 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.111924 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.162636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190217 Printed all double excitations greater than 0.061787 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484712 13.189693 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484712 13.189697 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.584356562002412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4304 % Double Excitation Contribution (+/-): 0.2385 % / 1.3311 % ||T1||/||T2|| : 7.9189 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 | | 0.979785 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.066954 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036282 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025724 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034485 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.031436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025057 ******************************************************************************* -------------------------- 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= 1.079194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9104306946 24.7740794283 2 1.0708775060 29.1400592568 3 1.0747880073 29.2464694113 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.158638319274658 @@ 4 2 -107.998191507937946 @@ 4 3 -107.994281006595784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3053 % Double Excitation Contribution : 99.6947 % ||T1||/||T2|| : 0.0553 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 | | -0.048011 | | 8 5 | 1 2 | 9 | | 0.026983 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.482781 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011051 Printed all double excitations greater than 0.199694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9309 % Double Excitation Contribution : 7.0691 % ||T1||/||T2|| : 3.6258 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 | | 0.681500 | | 3 2 | 1 1 | 4 | | 0.681500 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.073068 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.064055 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.060809 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.073068 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.060809 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.064055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9766 % Double Excitation Contribution : 6.0234 % ||T1||/||T2|| : 3.9499 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 | | -0.685399 | | 3 2 | 1 1 | 4 | | 0.685399 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.053903 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.053351 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.053903 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.053903 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.053903 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.053351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049085 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= 1.074788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.910543 24.777144 2 1.070885 29.140262 3 1.074796 29.246686 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.994273055714615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3053 % Double Excitation Contribution : 99.6947 % ||T1||/||T2|| : 0.0553 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 | | -0.048011 | | 8 5 | 1 2 | 9 | | 0.026983 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.482781 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011051 Printed all double excitations greater than 0.199694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9309 % Double Excitation Contribution : 7.0691 % ||T1||/||T2|| : 3.6258 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 | | 0.681500 | | 3 2 | 1 1 | 4 | | 0.681500 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.073068 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.064055 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.060809 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.073068 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.060809 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.064055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053175 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9766 % Double Excitation Contribution : 6.0234 % ||T1||/||T2|| : 3.9499 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 | | -0.685399 | | 3 2 | 1 1 | 4 | | 0.685399 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.053903 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.053351 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.053903 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.053903 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.053903 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.053351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049085 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= 1.070885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.910644 24.779889 2 1.070892 29.140442 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.998177434545212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3056 % Double Excitation Contribution : 99.6944 % ||T1||/||T2|| : 0.0554 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 | | -0.048034 | | 8 5 | 1 2 | 9 | | 0.026995 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.482875 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011056 Printed all double excitations greater than 0.199694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9310 % Double Excitation Contribution : 7.0690 % ||T1||/||T2|| : 3.6258 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 | | 0.681500 | | 3 2 | 1 1 | 4 | | 0.681500 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.073069 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.064055 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.060809 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.073069 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.060809 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.064055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053175 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914524 24.885477 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914435 24.883046 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.154633867961508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3097 % Double Excitation Contribution : 99.6903 % ||T1||/||T2|| : 0.0557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.048277 | | 8 5 | 1 2 | 9 | | 0.027296 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.486460 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.844545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.011131 Printed all double excitations greater than 0.199690 ******************************************************************************* -------------------------- 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= 1.078564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8786131898 23.9082810789 2 1.0485103434 28.5314178013 3 1.0724898114 29.1839323198 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.190455824135924 @@ 4 2 -108.020558670550272 @@ 4 3 -107.996579202491134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0039 % Double Excitation Contribution (+/-): 0.5891 % / 99.4071 % ||T1||/||T2|| : 0.0062 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 | | 0.004367 | | 3 2 | 1 1 | 4 | | -0.004367 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.475912 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.846899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.001244 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5849 % Double Excitation Contribution (+/-): 0.1654 % / 4.2497 % ||T1||/||T2|| : 4.6529 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 | | 0.691220 | | 3 2 | 1 1 | 4 | | 0.691220 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.104130 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.042836 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.057978 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.104130 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.057978 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.042836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195535 Printed all double excitations greater than 0.042024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.8028 % Double Excitation Contribution (+/-): 0.0733 % / 69.1239 % ||T1||/||T2|| : 0.6672 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 | | 0.392303 | | 3 2 | 1 1 | 4 | | 0.392303 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.410067 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.387371 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.410067 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.387371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.111001 Printed all double excitations greater than 0.166370 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= 1.072490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.878775 23.912673 2 1.048528 28.531908 3 1.072606 29.187104 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= 1.072606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.878771 23.912589 2 1.048528 28.531898 3 1.072604 29.187043 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.996464886312566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0039 % Double Excitation Contribution (+/-): 0.5890 % / 99.4072 % ||T1||/||T2|| : 0.0062 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 | | 0.004367 | | 3 2 | 1 1 | 4 | | -0.004367 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.475983 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.846856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.001244 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6147 % Double Excitation Contribution (+/-): 0.1654 % / 4.2199 % ||T1||/||T2|| : 4.6694 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 | | 0.691327 | | 3 2 | 1 1 | 4 | | 0.691327 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.103698 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.042754 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.057586 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.103698 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.057586 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.042754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195566 Printed all double excitations greater than 0.041882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5998 % Double Excitation Contribution (+/-): 0.0732 % / 69.3270 % ||T1||/||T2|| : 0.6640 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 | | 0.391006 | | 3 2 | 1 1 | 4 | | 0.391006 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.410722 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.387891 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.410722 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.387891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.110634 Printed all double excitations greater than 0.166614 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= 1.048528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879405 23.929827 2 1.048619 28.534361 Converged root to diff. -0.000091 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.020450494863752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0038 % Double Excitation Contribution (+/-): 0.5893 % / 99.4068 % ||T1||/||T2|| : 0.0062 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 | | 0.004345 | | 3 2 | 1 1 | 4 | | -0.004345 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.476642 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.846477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.001237 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7275 % Double Excitation Contribution (+/-): 0.1649 % / 4.1076 % ||T1||/||T2|| : 4.7335 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 | | 0.691736 | | 3 2 | 1 1 | 4 | | 0.691736 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.102006 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.042436 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.056201 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.102006 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.056201 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.042436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195681 Printed all double excitations greater than 0.041340 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.883583 24.043513 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.883583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.883485 24.040848 Converged root to diff. 0.000098 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.185584085193909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0036 % Double Excitation Contribution (+/-): 0.5903 % / 99.4061 % ||T1||/||T2|| : 0.0060 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 | | 0.004210 | | 3 2 | 1 1 | 4 | | -0.004210 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.480262 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.844370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.001199 Printed all double excitations greater than 0.199996 ******************************************************************************* -------------------------- 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= 0.869742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5711155013 15.5408433336 2 0.7602939314 20.6886502805 3 0.8677780370 23.6134415748 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.497953512631426 @@ 5 2 -108.308775082484260 @@ 5 3 -108.201290976871960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4248 % Double Excitation Contribution : 3.5752 % ||T1||/||T2|| : 5.1933 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 | | -0.688258 | | 7 3 | 1 1 | 22 | | 0.688258 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039195 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079410 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039195 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2153 % Double Excitation Contribution : 3.7847 % ||T1||/||T2|| : 5.0421 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 | | 0.666776 | | 7 3 | 1 1 | 22 | | 0.666776 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040210 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076358 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040210 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7478 % Double Excitation Contribution : 6.2522 % ||T1||/||T2|| : 3.8723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944694 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.062755 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.070448 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.068389 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093809 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093809 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.051577 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.051577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193647 Printed all double excitations greater than 0.050009 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= 0.867778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571121 15.540992 2 0.760303 20.688891 3 0.867778 23.613433 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.201291293890719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4248 % Double Excitation Contribution : 3.5752 % ||T1||/||T2|| : 5.1933 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 | | -0.688258 | | 7 3 | 1 1 | 22 | | 0.688258 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039195 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079410 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039195 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2153 % Double Excitation Contribution : 3.7847 % ||T1||/||T2|| : 5.0421 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 | | 0.666775 | | 7 3 | 1 1 | 22 | | 0.666775 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040209 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076358 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040209 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.038909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7478 % Double Excitation Contribution : 6.2522 % ||T1||/||T2|| : 3.8723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944692 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.062754 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.070448 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.068389 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093810 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093810 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.051577 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.051577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193647 Printed all double excitations greater than 0.050009 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= 0.760303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571421 15.549152 2 0.760800 20.702410 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= 0.760800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571420 15.549118 2 0.760798 20.702354 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.308271492736978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4457 % Double Excitation Contribution : 3.5543 % ||T1||/||T2|| : 5.2091 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 | | -0.688326 | | 7 3 | 1 1 | 22 | | 0.688326 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039126 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.078873 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039126 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.078873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2376 % Double Excitation Contribution : 3.7624 % ||T1||/||T2|| : 5.0575 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 | | 0.666724 | | 7 3 | 1 1 | 22 | | 0.666724 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040157 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.075799 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040157 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.075799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.196202 Printed all double excitations greater than 0.038794 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571897 15.562112 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571896 15.562083 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.497172982079647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4780 % Double Excitation Contribution : 3.5220 % ||T1||/||T2|| : 5.2338 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 | | -0.688434 | | 7 3 | 1 1 | 22 | | 0.688434 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.039022 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.078044 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.039022 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.078044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196446 Printed all double excitations greater than 0.037534 ******************************************************************************* -------------------------- 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= 0.810589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4764824537 12.9657471162 2 0.5221903334 14.2095217922 3 0.8086386426 22.0041767895 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.592586560238672 @@ 5 2 -108.546878680535784 @@ 5 3 -108.260430371358567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.1285 % / 0.3975 % ||T1||/||T2|| : 13.7525 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 | | 0.690975 | | 7 3 | 1 1 | 22 | | 0.690975 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003578 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003578 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003612 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004121 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003612 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004121 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003048 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003048 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004393 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004032 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004302 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007487 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012296 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009681 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003866 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004004 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007094 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004734 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003446 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004051 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005353 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008345 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003265 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004393 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004032 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004302 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007487 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003446 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004051 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005353 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008345 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009649 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.002904 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009681 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004145 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003265 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009520 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012296 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003866 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004004 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007094 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004734 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004701 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004864 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004701 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004864 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003247 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011161 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003168 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011161 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003149 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003149 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006265 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004134 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003239 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004090 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004698 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004718 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004611 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003734 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004724 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007820 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003032 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007820 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002901 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004542 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003269 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003548 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003122 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003003 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006838 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003299 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004096 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004455 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010793 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003811 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004866 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003996 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010383 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010383 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003152 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007831 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005293 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011161 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003247 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011161 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003168 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003149 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006265 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004134 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003239 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004090 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007820 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004698 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004718 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004611 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003734 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004724 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003149 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007820 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003032 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003122 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002901 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004542 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003548 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004455 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010793 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003299 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004096 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003996 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003003 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006838 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010383 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003811 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004866 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003269 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007831 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010383 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003152 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005293 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004032 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004032 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.002904 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009649 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004145 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.002901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4490 % Double Excitation Contribution (+/-): 0.0995 % / 0.4515 % ||T1||/||T2|| : 13.4342 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 | | -0.694548 | | 7 3 | 1 1 | 22 | | 0.694548 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003297 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003297 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003610 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004122 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003610 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004122 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003037 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003037 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004611 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004177 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004481 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008399 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012331 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012272 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005707 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004439 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006536 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005073 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003713 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003778 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005201 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003176 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012531 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005095 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003546 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004611 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004177 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004481 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008399 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003713 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003778 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005201 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008215 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003688 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012531 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003546 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007655 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003165 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005095 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003176 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003986 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012272 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012331 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005707 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004439 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006536 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005073 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004459 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004649 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004459 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004649 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003295 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011375 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003223 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005660 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003158 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006083 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004329 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003539 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004207 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004703 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004844 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004692 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003791 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004672 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007797 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003049 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002981 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004445 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003048 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003451 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003148 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004742 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003552 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005125 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003121 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006986 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004292 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004794 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011462 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003977 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005004 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003658 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003633 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010158 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003185 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004040 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005208 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005660 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003295 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011375 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003223 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003158 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006083 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004329 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003539 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004207 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004703 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004844 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004692 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003791 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004672 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007797 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003049 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003148 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003185 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004742 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002981 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004445 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003552 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003451 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005125 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004040 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004794 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011462 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004292 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003658 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003121 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006986 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003977 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005004 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003048 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003633 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010158 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005208 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004621 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006792 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003253 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004812 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003564 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003724 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006807 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003503 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004621 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006792 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003253 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004812 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007655 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003564 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003688 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003503 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003165 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003986 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003724 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2610 % Double Excitation Contribution (+/-): 0.2544 % / 1.4846 % ||T1||/||T2|| : 7.5169 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 | | -0.244930 | | 5 1 | 1 3 | 13 | | 0.937053 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039284 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039284 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.042413 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.028482 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.042413 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.028482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026374 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= 0.808639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476484 12.965789 2 0.522193 14.209589 3 0.808637 22.004126 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.260432255559095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.1285 % / 0.3975 % ||T1||/||T2|| : 13.7525 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 | | 0.690975 | | 7 3 | 1 1 | 22 | | 0.690975 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003578 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003578 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003612 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004121 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003612 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004121 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003048 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003048 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004393 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004032 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004302 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007487 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012296 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009681 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003865 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004004 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007094 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004734 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003446 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004051 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005353 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008345 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003265 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004393 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004032 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004302 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007487 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003446 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004051 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005353 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008345 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009649 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.002904 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009681 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004145 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003265 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009520 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012296 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003865 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004004 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007094 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004734 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004701 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004864 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004701 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004864 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003247 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011161 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003168 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011161 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003149 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003149 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006265 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004134 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003239 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004090 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004698 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004718 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004611 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003734 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004724 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007820 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003032 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007820 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002901 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004542 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003269 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003548 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003122 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003003 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006838 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003299 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004096 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004455 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010793 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003811 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004866 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003996 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010383 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010383 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003152 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007831 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005293 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011161 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003247 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011161 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003168 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003149 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006265 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004134 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003239 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004090 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007820 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004698 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004718 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004611 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003734 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004724 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003149 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007820 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003032 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003122 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002901 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004542 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003548 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004455 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010793 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003299 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004096 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003996 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003003 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006838 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010383 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003811 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004866 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003269 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007831 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010383 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003152 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005293 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004032 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004032 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.002904 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009649 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004145 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.002901 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4490 % Double Excitation Contribution (+/-): 0.0995 % / 0.4515 % ||T1||/||T2|| : 13.4342 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 | | -0.694548 | | 7 3 | 1 1 | 22 | | 0.694548 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003297 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003297 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003610 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004122 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003610 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004122 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003037 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003037 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004611 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004177 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004481 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008399 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012331 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012272 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005707 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004439 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006536 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005073 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003713 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003778 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005201 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003176 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012531 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005095 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003546 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004611 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004177 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004481 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008399 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003713 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003778 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005201 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008215 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003688 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012531 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003546 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007655 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003165 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005095 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003176 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003986 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012272 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012331 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005707 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004439 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006536 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005073 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004459 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004649 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004459 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004649 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003295 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011375 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003223 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005660 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003158 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006083 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004329 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003539 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004207 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004703 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004844 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004692 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003791 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004672 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007797 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003049 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002981 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004445 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003048 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003451 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003148 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004742 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003552 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005125 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003121 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006986 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004292 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004794 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011462 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003977 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005004 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003658 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003633 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010158 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003185 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004040 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005208 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005660 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003295 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011375 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003223 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003158 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006083 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004329 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003539 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004207 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004703 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004844 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004692 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003791 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004672 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007797 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003049 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003148 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003185 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004742 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002981 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004445 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003552 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003451 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005125 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004040 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004794 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011462 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004292 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003658 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003121 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006986 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003977 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005004 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003048 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003633 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010158 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005208 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004621 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006792 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003253 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004812 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003564 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003724 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006807 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003503 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004621 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006792 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003253 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004812 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007655 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003564 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003688 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003503 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003165 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003986 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003724 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2610 % Double Excitation Contribution (+/-): 0.2544 % / 1.4846 % ||T1||/||T2|| : 7.5169 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 | | -0.244930 | | 5 1 | 1 3 | 13 | | 0.937053 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039284 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039284 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.042413 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.028482 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.042413 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.028482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026374 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= 0.522193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476769 12.973553 2 0.522602 14.220718 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= 0.522602 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476769 12.973546 2 0.522601 14.220706 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.546467670837799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4767 % Double Excitation Contribution (+/-): 0.1279 % / 0.3954 % ||T1||/||T2|| : 13.7871 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 | | 0.690952 | | 7 3 | 1 1 | 22 | | 0.690952 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003579 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003579 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003611 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004121 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003611 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004121 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003050 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003050 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004374 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004026 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004243 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007417 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012226 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009614 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003829 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003994 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007078 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004729 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003436 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004039 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005340 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008326 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003270 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004374 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004026 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004243 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007417 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003436 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004039 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005340 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008326 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009618 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009614 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004139 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003270 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009525 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012226 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003829 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003994 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007078 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004729 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004703 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004869 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004703 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004869 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003235 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011145 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003165 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011145 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003147 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003147 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006231 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004120 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003237 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004088 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004680 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004712 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004606 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003713 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004722 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007809 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003031 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007809 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002894 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004545 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003267 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003548 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003118 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002992 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006820 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003279 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004076 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004404 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010727 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003796 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004850 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003993 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010372 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010372 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003151 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007827 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005291 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011145 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003235 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011145 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003165 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003147 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006231 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004120 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003237 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004088 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007809 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004680 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004712 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004606 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003713 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004722 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003147 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007809 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003031 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003118 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002894 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004545 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003548 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004404 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010727 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003279 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004076 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003993 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002992 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006820 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010372 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003796 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004850 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003267 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007827 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010372 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003151 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005291 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004026 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004026 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009618 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004139 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.002894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4515 % Double Excitation Contribution (+/-): 0.0989 % / 0.4496 % ||T1||/||T2|| : 13.4655 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 | | -0.694543 | | 7 3 | 1 1 | 22 | | 0.694543 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003294 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003294 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003609 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004123 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003609 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004123 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003039 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003039 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004594 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004171 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.004423 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008332 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012263 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012289 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005671 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004429 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006516 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005069 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003701 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003765 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005188 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008198 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003182 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012501 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005091 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003546 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004594 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004171 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004423 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008332 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003701 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003765 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005188 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008198 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003673 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012501 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003546 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007594 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003168 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005091 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003182 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003968 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012289 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012263 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005671 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004429 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006516 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005069 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004459 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004653 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004459 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004653 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003283 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011359 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003221 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.005651 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003155 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006057 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.004317 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003536 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004206 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004687 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004838 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004687 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003771 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004671 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007786 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003049 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.002974 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.004447 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003047 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003451 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004736 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003550 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005122 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003111 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006971 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004276 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004746 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.011400 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003963 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004991 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003654 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003630 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010145 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.002965 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003187 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004039 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005206 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.005651 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003283 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011359 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003221 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003155 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006057 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004317 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003536 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004206 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004687 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004838 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004687 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003771 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004671 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007786 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003049 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003187 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004736 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002974 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004447 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003550 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003451 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005122 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004039 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004746 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011400 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004276 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003654 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003111 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006971 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003963 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004991 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003047 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003630 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010145 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002965 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005206 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004617 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006782 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003253 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004802 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.003552 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003720 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006798 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003495 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004617 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006782 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003253 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004802 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007594 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.003552 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003673 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003495 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003168 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003968 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003720 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002962 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476815 12.974794 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.592254085895590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4770 % Double Excitation Contribution (+/-): 0.1278 % / 0.3951 % ||T1||/||T2|| : 13.7920 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 | | 0.690952 | | 7 3 | 1 1 | 22 | | 0.690952 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003580 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003580 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003609 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.004119 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003609 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004119 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003049 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003049 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004369 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004024 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004241 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007411 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012221 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009610 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003826 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003993 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.007076 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004729 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003433 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004038 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005338 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008321 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003270 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004369 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004024 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004241 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007411 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003433 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004038 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005338 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008321 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.009612 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009610 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004137 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003270 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009524 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012221 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003826 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003993 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.007076 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004729 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004701 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004869 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004701 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004869 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003232 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011142 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003165 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011142 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003147 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003147 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006228 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004119 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003235 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004088 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004677 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004707 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004604 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003710 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004721 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007808 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003031 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007808 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002894 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004545 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003266 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003547 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003117 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002991 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006820 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003277 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004075 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004402 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010722 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003795 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004849 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003989 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003001 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010370 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010370 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003150 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003001 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007823 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005291 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011142 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003232 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011142 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003165 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003147 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006228 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004119 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003235 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004088 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007808 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004677 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004707 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004604 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003710 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004721 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003147 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007808 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003031 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003117 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003001 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002894 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004545 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003547 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004402 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010722 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003277 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004075 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003989 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002991 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006820 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010370 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003795 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004849 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003266 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003001 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007823 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010370 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003150 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005291 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004024 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004024 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.009612 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004137 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.002893 ******************************************************************************* -------------------------- 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= 1.040052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4782561107 13.0140107802 2 0.9915602375 26.9817265909 3 1.0373644453 28.2281224869 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.590812903167404 @@ 6 2 -108.077508776373648 @@ 6 3 -108.031704568606330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7008 % Double Excitation Contribution : 6.2992 % ||T1||/||T2|| : 3.8568 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 | | 0.957966 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156983 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.101199 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2285 % Double Excitation Contribution : 6.7715 % ||T1||/||T2|| : 3.7105 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 | | 0.960309 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061958 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.077455 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.062963 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.065412 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053425 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.088640 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.073147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193110 Printed all double excitations greater than 0.052044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1584 % Double Excitation Contribution : 11.8416 % ||T1||/||T2|| : 2.7285 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 | | 0.920721 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.079337 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.100258 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157077 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.110606 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.117082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.187785 Printed all double excitations greater than 0.068823 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= 1.037364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478256 13.014016 2 0.991565 26.981869 3 1.037368 28.228231 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.031700593992369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7008 % Double Excitation Contribution : 6.2992 % ||T1||/||T2|| : 3.8568 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 | | 0.957966 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156982 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.101199 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2285 % Double Excitation Contribution : 6.7715 % ||T1||/||T2|| : 3.7105 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 | | 0.960309 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061959 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.077453 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.062964 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.065412 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053425 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.088640 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.073147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193110 Printed all double excitations greater than 0.052044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1584 % Double Excitation Contribution : 11.8416 % ||T1||/||T2|| : 2.7285 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 | | 0.920721 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.079337 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.100258 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.157077 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.110606 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.117082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.187785 Printed all double excitations greater than 0.068823 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= 0.991565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478275 13.014515 2 0.991672 26.984756 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= 0.991672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478275 13.014515 2 0.991671 26.984751 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.077397639498130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7196 % Double Excitation Contribution : 6.2804 % ||T1||/||T2|| : 3.8630 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 | | 0.958068 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.156679 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.100986 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2563 % Double Excitation Contribution : 6.7437 % ||T1||/||T2|| : 3.7187 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 | | 0.960464 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061749 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.076962 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.062743 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.065335 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053364 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.088534 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.072827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193139 Printed all double excitations greater than 0.051937 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478503 13.020722 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478503 13.020721 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.590566296158059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8867 % Double Excitation Contribution : 6.1133 % ||T1||/||T2|| : 3.9189 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 | | 0.958953 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.154001 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.099028 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193790 Printed all double excitations greater than 0.049450 ******************************************************************************* -------------------------- 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= 1.021321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184286276 11.3860221514 2 0.9721532951 26.4536368247 3 1.0145003496 27.6059587952 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.650640386260463 @@ 6 2 -108.096915718781233 @@ 6 3 -108.054568664271883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7367 % Double Excitation Contribution (+/-): 0.2446 % / 1.0187 % ||T1||/||T2|| : 8.8408 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 | | 0.981153 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031018 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.055991 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031094 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0187 % Double Excitation Contribution (+/-): 0.2853 % / 1.6960 % ||T1||/||T2|| : 7.0337 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 | | 0.961517 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031165 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.053178 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033771 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.033475 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.030231 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.041485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5806 % Double Excitation Contribution (+/-): 1.9176 % / 11.5018 % ||T1||/||T2|| : 2.5401 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 | | 0.898391 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.207000 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.126657 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.213113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186097 Printed all double excitations greater than 0.073265 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= 1.014500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418426 11.385955 2 0.972159 26.453782 3 1.014555 27.607440 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.054514245291458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.2446 % / 1.0186 % ||T1||/||T2|| : 8.8411 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 | | 0.981154 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031017 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.055988 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031093 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0201 % Double Excitation Contribution (+/-): 0.2850 % / 1.6949 % ||T1||/||T2|| : 7.0362 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 | | 0.961505 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031172 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.053094 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033763 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.033474 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.030230 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.041492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7201 % Double Excitation Contribution (+/-): 1.8915 % / 11.3884 % ||T1||/||T2|| : 2.5554 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 | | 0.899073 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.205835 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.125689 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.211778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.186247 Printed all double excitations greater than 0.072883 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= 0.972159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418456 11.386772 2 0.972260 26.456551 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= 0.972260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418456 11.386773 2 0.972260 26.456549 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.096808690513029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7392 % Double Excitation Contribution (+/-): 0.2441 % / 1.0167 % ||T1||/||T2|| : 8.8497 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 | | 0.981168 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030977 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.055915 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031047 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0336 % Double Excitation Contribution (+/-): 0.2837 % / 1.6827 % ||T1||/||T2|| : 7.0608 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 | | 0.961540 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031073 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.052629 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033631 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.033435 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.030181 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.041155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028045 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418790 11.395852 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418790 11.395855 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.650279035560786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7687 % Double Excitation Contribution (+/-): 0.2388 % / 0.9925 % ||T1||/||T2|| : 8.9564 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 | | 0.981341 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030487 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054866 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.030429 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022193 ******************************************************************************* -------------------------- 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= 1.040052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4782561107 13.0140107802 2 0.9915602375 26.9817265909 3 1.0373644453 28.2281224869 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.590812903167389 @@ 7 2 -108.077508776373648 @@ 7 3 -108.031704568606330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7008 % Double Excitation Contribution : 6.2992 % ||T1||/||T2|| : 3.8568 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 | | 0.957966 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156983 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.101199 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2285 % Double Excitation Contribution : 6.7715 % ||T1||/||T2|| : 3.7105 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 | | 0.960309 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061958 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.077455 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.062963 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.065412 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053425 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.088640 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.073147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193110 Printed all double excitations greater than 0.052044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1584 % Double Excitation Contribution : 11.8416 % ||T1||/||T2|| : 2.7285 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 | | 0.920721 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.100258 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157077 | | 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.079337 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.110606 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.117082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.187785 Printed all double excitations greater than 0.068823 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= 1.037364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478256 13.014016 2 0.991565 26.981869 3 1.037368 28.228231 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.031700593992369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7008 % Double Excitation Contribution : 6.2992 % ||T1||/||T2|| : 3.8568 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 | | 0.957966 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156982 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.101199 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050196 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2285 % Double Excitation Contribution : 6.7715 % ||T1||/||T2|| : 3.7105 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 | | 0.960309 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061959 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.077453 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.062964 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.065412 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053425 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.088640 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.073147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193110 Printed all double excitations greater than 0.052044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1584 % Double Excitation Contribution : 11.8416 % ||T1||/||T2|| : 2.7285 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 | | 0.920721 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.100258 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.157077 | | 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.079337 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.110606 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.087312 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.117082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.187785 Printed all double excitations greater than 0.068823 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= 0.991565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478275 13.014515 2 0.991672 26.984756 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= 0.991672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478275 13.014515 2 0.991671 26.984751 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.077397639498130 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7196 % Double Excitation Contribution : 6.2804 % ||T1||/||T2|| : 3.8630 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 | | 0.958068 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.156679 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.100986 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193618 Printed all double excitations greater than 0.050122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2563 % Double Excitation Contribution : 6.7437 % ||T1||/||T2|| : 3.7187 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 | | 0.960464 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.061749 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.076962 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.062743 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.065335 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053364 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.088534 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.072827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.193139 Printed all double excitations greater than 0.051937 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478503 13.020722 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478503 13.020721 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.590566296158059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8867 % Double Excitation Contribution : 6.1133 % ||T1||/||T2|| : 3.9189 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 | | 0.958953 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.154001 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.099028 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193790 Printed all double excitations greater than 0.049450 ******************************************************************************* -------------------------- 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= 1.021321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184286276 11.3860221514 2 0.9721532951 26.4536368247 3 1.0145003496 27.6059587952 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.650640386260449 @@ 7 2 -108.096915718781247 @@ 7 3 -108.054568664271883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7367 % Double Excitation Contribution (+/-): 0.2446 % / 1.0187 % ||T1||/||T2|| : 8.8408 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 | | 0.981153 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031018 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031094 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.055991 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0187 % Double Excitation Contribution (+/-): 0.2853 % / 1.6960 % ||T1||/||T2|| : 7.0337 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 | | 0.961517 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031165 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.053178 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033771 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.033475 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.030231 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.041485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198009 Printed all double excitations greater than 0.028151 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5806 % Double Excitation Contribution (+/-): 1.9176 % / 11.5018 % ||T1||/||T2|| : 2.5401 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 | | 0.898391 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.207000 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.126657 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.213113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186097 Printed all double excitations greater than 0.073265 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= 1.014500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418426 11.385955 2 0.972159 26.453782 3 1.014555 27.607440 Converged root to diff. -0.000054 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.054514245291458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7368 % Double Excitation Contribution (+/-): 0.2446 % / 1.0186 % ||T1||/||T2|| : 8.8411 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 | | 0.981154 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031017 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031093 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.055988 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198733 Printed all double excitations greater than 0.022478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0201 % Double Excitation Contribution (+/-): 0.2850 % / 1.6949 % ||T1||/||T2|| : 7.0362 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 | | 0.961505 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031172 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.053094 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033763 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.033474 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.030230 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.041492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7201 % Double Excitation Contribution (+/-): 1.8915 % / 11.3884 % ||T1||/||T2|| : 2.5554 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 | | 0.899073 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.205835 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.125689 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.211778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.186247 Printed all double excitations greater than 0.072883 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= 0.972159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418456 11.386772 2 0.972260 26.456551 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= 0.972260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418456 11.386773 2 0.972260 26.456549 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.096808690513029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7392 % Double Excitation Contribution (+/-): 0.2441 % / 1.0167 % ||T1||/||T2|| : 8.8497 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 | | 0.981168 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030977 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031047 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.055915 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0336 % Double Excitation Contribution (+/-): 0.2837 % / 1.6827 % ||T1||/||T2|| : 7.0608 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 | | 0.961540 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.031073 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.052629 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033631 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.033435 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.030181 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.041155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198024 Printed all double excitations greater than 0.028045 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418790 11.395852 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418790 11.395855 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.650279035560800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7687 % Double Excitation Contribution (+/-): 0.2388 % / 0.9925 % ||T1||/||T2|| : 8.9564 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 | | 0.981341 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030487 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.030429 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054866 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022193 ******************************************************************************* -------------------------- 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= 1.189824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5609217911 15.2634583698 2 0.5700611080 15.5121518335 3 1.0944523428 29.7815631992 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.508147222793724 @@ 8 2 -108.499007905890863 @@ 8 3 -107.974616671118198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9667 % Double Excitation Contribution : 2.0333 % ||T1||/||T2|| : 6.9413 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 | | -0.692208 | | 7 2 | 1 1 | 4 | | 0.692208 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006343 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006343 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006913 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007895 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006913 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007895 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013138 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009674 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010608 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012945 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019768 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013691 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013203 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007967 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010859 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009516 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007967 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013138 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009674 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019768 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010608 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012945 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013691 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010859 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009516 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013203 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008453 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008906 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008453 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008906 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022116 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022116 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005751 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012019 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008891 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008412 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015563 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007733 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009640 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009552 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007782 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009063 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005751 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015563 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005883 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009433 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006169 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007243 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010152 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010152 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006013 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009433 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007243 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020858 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020858 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006013 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011015 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022116 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022116 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005751 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005751 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012019 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008891 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008412 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007733 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009640 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009552 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007782 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009063 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015563 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015563 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006013 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009433 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006169 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007243 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007243 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005883 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009433 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020858 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010152 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010152 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006013 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020858 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011015 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013138 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.011215 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009919 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013691 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007485 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.018005 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016198 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009674 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005816 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012591 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017168 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013068 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009684 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017542 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016743 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008906 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019512 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009674 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005816 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.011215 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009919 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017542 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013138 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016743 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.018005 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012591 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019512 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013068 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009684 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008906 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013691 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017168 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007485 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.005704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5122 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 | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688007 | | 7 2 | 1 1 | 4 | | 0.688007 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.039394 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081351 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.039394 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196316 Printed all double excitations greater than 0.038209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0133 % Double Excitation Contribution : 99.9867 % ||T1||/||T2|| : 0.0115 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 | | -0.008088 | | 7 2 | 1 1 | 4 | | 0.008088 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.679928 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.679928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.002307 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= 1.094452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561153 15.269741 2 0.570405 15.521497 3 1.097090 29.853342 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= 1.097090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561147 15.269585 2 0.570396 15.521260 3 1.097020 29.851427 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.972049218784903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9696 % Double Excitation Contribution : 2.0304 % ||T1||/||T2|| : 6.9464 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 | | -0.692216 | | 7 2 | 1 1 | 4 | | 0.692216 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006339 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006339 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006911 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007896 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006911 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007896 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013129 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009667 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010613 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012958 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019774 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013685 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013196 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007970 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010854 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009518 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007970 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013129 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009667 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019774 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010613 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012958 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013685 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010854 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009518 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013196 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008453 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008910 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008453 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008910 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022103 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022103 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005751 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011996 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008883 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008410 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015555 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007718 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009632 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009547 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007764 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009060 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005751 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015555 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005880 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009428 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006164 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007243 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010150 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010150 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006012 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009428 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007243 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020850 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020850 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006012 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011015 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022103 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022103 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005751 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005751 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011996 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008883 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008410 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007718 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009632 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009547 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007764 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009060 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015555 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015555 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006012 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009428 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006164 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007243 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007243 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005880 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009428 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020850 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010150 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010150 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006012 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020850 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011015 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013129 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.011159 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009939 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013685 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007472 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017947 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016180 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009667 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005818 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012554 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017145 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.013050 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009676 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017481 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016756 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008897 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019488 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009667 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005818 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.011159 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009939 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017481 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013129 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016756 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017947 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012554 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019488 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.013050 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009676 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008897 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013685 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017145 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007472 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197959 Printed all double excitations greater than 0.005700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3748 % Double Excitation Contribution : 3.6252 % ||T1||/||T2|| : 5.1560 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 | | 0.688089 | | 7 2 | 1 1 | 4 | | 0.688089 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.039326 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080712 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.039326 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196341 Printed all double excitations greater than 0.038080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0130 % Double Excitation Contribution : 99.9870 % ||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 | | -0.007962 | | 7 2 | 1 1 | 4 | | 0.007962 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.679895 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.679895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.002281 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= 0.570396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562201 15.298258 2 0.571900 15.562178 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= 0.571900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562198 15.298193 2 0.571896 15.562085 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.497172905309966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution : 2.0170 % ||T1||/||T2|| : 6.9698 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 | | -0.692235 | | 7 2 | 1 1 | 4 | | 0.692235 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006321 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006321 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006908 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007905 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006908 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007905 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013092 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009627 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010648 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013017 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019797 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013650 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013173 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007987 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010838 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009522 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007987 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013092 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009627 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019797 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010648 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013017 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013650 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010838 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009522 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013173 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008457 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008931 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008457 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008931 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022056 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022056 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005750 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011887 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008830 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008398 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015516 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007652 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009607 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009531 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007679 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009056 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005750 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015516 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005870 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009410 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006136 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007242 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010144 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010144 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006012 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009410 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007242 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020813 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020813 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006012 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011010 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022056 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022056 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005750 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005750 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011887 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008830 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008398 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007652 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009607 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009531 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007679 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009056 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015516 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015516 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006012 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009410 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006136 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007242 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007242 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005870 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009410 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020813 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010144 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010144 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006012 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020813 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011010 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013092 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.010868 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010040 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013650 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007433 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017617 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016110 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009627 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005824 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012344 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017066 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012980 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009660 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017172 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016820 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008848 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019401 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009627 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005824 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.010868 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010040 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017172 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013092 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016820 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017617 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012344 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019401 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012980 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009660 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008848 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013650 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017066 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007433 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.005681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4781 % Double Excitation Contribution : 3.5219 % ||T1||/||T2|| : 5.2339 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 | | 0.688435 | | 7 2 | 1 1 | 4 | | 0.688435 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.039027 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078038 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.039027 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196447 Printed all double excitations greater than 0.037533 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562214 15.298613 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.506855310963104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9830 % Double Excitation Contribution : 2.0170 % ||T1||/||T2|| : 6.9698 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 | | -0.692235 | | 7 2 | 1 1 | 4 | | 0.692235 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.006321 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.006321 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006908 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007905 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006908 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007905 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013092 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009627 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010648 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013017 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019797 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013650 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013173 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007987 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.010838 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009522 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007987 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013092 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009627 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019797 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010648 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013017 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013650 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.010838 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009522 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013173 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008457 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008931 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008457 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008931 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022056 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022056 | | 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005750 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011887 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.008830 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008398 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015516 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007652 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009607 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009531 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007679 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009056 | | 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005750 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015516 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005870 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009410 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006136 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007242 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010144 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010144 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006012 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009410 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007242 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020813 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020813 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006012 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011010 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022056 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022056 | | 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005750 | | 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005750 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011887 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.008830 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008398 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007652 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009607 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009531 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007679 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009056 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015516 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015516 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006012 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009410 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006136 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007242 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007242 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005870 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009410 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020813 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010144 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010144 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006012 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020813 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011010 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013092 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.010868 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010040 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013650 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007433 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017617 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016110 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009627 | | 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005824 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.012344 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.017066 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.012980 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.009660 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.017172 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016820 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008848 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.019401 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009627 | | 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005824 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.010868 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010040 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.017172 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013092 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016820 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017617 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.012344 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.019401 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.012980 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.009660 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008848 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013650 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.017066 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007433 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197973 Printed all double excitations greater than 0.005681 ******************************************************************************* -------------------------- 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= 1.011011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5218613801 14.2005705187 2 0.5513689209 15.0035115478 3 0.9338501835 25.4113561364 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.547207633794272 @@ 8 2 -108.517700093019471 @@ 8 3 -108.135218830459991 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4470 % Double Excitation Contribution (+/-): 0.1000 % / 0.4531 % ||T1||/||T2|| : 13.4097 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 | | 0.694554 | | 7 2 | 1 1 | 4 | | 0.694554 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003035 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003035 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003300 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003300 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003611 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004121 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003611 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004121 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004181 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003444 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005901 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005923 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007858 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003283 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003653 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006354 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004615 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003653 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004181 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007702 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005923 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004000 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007858 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003444 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005901 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003700 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006354 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003163 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004615 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003283 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004645 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004645 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011387 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003305 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005667 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003224 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006103 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004339 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003541 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004207 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007805 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004718 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004849 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004696 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003807 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004673 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003159 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003152 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002986 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004442 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003048 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003452 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005127 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003183 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004040 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004746 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003553 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003128 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006997 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003726 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004305 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004831 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011513 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003988 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.005015 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003661 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010168 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003635 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005210 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003305 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005667 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003224 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011387 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003159 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006103 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004339 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003541 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004207 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004718 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004849 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004696 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003807 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004673 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007805 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004746 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002986 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004442 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003553 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003152 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003635 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004831 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011513 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004305 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003661 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010168 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003988 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.005015 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003048 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003452 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005127 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003128 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006997 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003183 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004040 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003726 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005210 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004624 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006800 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005367 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004783 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006813 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003722 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003787 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004527 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008454 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005213 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008229 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003254 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004820 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005738 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005763 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006551 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005075 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004624 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.010032 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005970 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004448 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009710 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003254 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004820 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004624 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007702 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005367 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004000 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004783 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.010032 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004624 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006800 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005970 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004527 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008454 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005738 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003700 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009710 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003163 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006551 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005075 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004448 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006813 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005763 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003722 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003787 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005213 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9267 % Double Excitation Contribution (+/-): 0.1272 % / 0.9461 % ||T1||/||T2|| : 9.6005 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 | | 0.695261 | | 7 2 | 1 1 | 4 | | -0.695261 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041540 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198924 Printed all double excitations greater than 0.020720 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2891 % Double Excitation Contribution (+/-): 0.4695 % / 98.2414 % ||T1||/||T2|| : 0.1143 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 | | 0.075206 | | 8 1 | 1 3 | 3 | | -0.084897 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.685105 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.685105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.022707 Printed all double excitations greater than 0.198707 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.933850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521994 14.204181 2 0.551612 15.010113 3 0.935424 25.454189 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.935424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521992 14.204123 2 0.551608 15.010022 3 0.935393 25.453351 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.133675531699623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4478 % Double Excitation Contribution (+/-): 0.0998 % / 0.4525 % ||T1||/||T2|| : 13.4194 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 | | 0.694555 | | 7 2 | 1 1 | 4 | | 0.694555 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003036 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003036 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003299 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003299 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003611 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004121 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003611 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004121 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004178 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003444 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005904 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005920 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007859 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003281 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003654 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006350 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004615 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003654 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004178 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007683 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005920 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003994 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007859 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003444 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005904 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003695 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006350 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003164 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004615 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003281 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004647 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004647 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011382 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003301 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005664 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003224 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006095 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004336 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003539 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004207 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007802 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004714 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004845 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004694 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003800 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004673 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003158 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003151 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002984 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004443 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003048 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003451 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005126 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003184 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004040 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004744 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003553 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003125 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006993 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003725 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004300 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004815 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011497 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003984 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.005012 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003659 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010164 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003634 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005209 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003301 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005664 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003224 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011382 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003158 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006095 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004336 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003539 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004207 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004714 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004845 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004694 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003800 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004673 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007802 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004744 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002984 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004443 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003553 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003151 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003634 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004815 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011497 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004300 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003659 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010164 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003984 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.005012 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003048 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003451 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005126 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003125 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006993 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003184 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004040 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003725 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005209 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004622 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006797 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005349 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004787 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006811 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003717 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003781 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004511 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008437 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005208 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008223 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003254 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004817 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005729 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005755 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006543 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005073 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004618 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.010011 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005974 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004445 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009700 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003254 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004817 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004618 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007683 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005349 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003994 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004787 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.010011 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004622 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006797 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005974 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004511 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008437 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005729 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003695 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009700 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003164 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006543 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005073 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004445 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006811 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005755 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003717 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003781 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005208 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.002973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9320 % Double Excitation Contribution (+/-): 0.1270 % / 0.9410 % ||T1||/||T2|| : 9.6246 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 | | 0.695275 | | 7 2 | 1 1 | 4 | | -0.695275 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041300 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020669 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2949 % Double Excitation Contribution (+/-): 0.4682 % / 98.2369 % ||T1||/||T2|| : 0.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.075419 | | 8 1 | 1 3 | 3 | | -0.085050 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.685072 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.685072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.022759 Printed all double excitations greater than 0.198701 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= 0.551608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522562 14.219642 2 0.552639 15.038073 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= 0.552639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522561 14.219611 2 0.552637 15.038028 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.516431647395024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4513 % Double Excitation Contribution (+/-): 0.0990 % / 0.4498 % ||T1||/||T2|| : 13.4624 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 | | 0.694544 | | 7 2 | 1 1 | 4 | | 0.694544 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003039 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003039 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003294 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003294 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003609 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004123 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003609 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004123 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004172 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003450 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005917 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005910 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007860 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003275 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003659 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006334 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004614 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003659 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004172 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007599 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005910 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003969 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007860 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003450 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005917 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003675 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006334 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003167 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004614 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003275 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004653 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004653 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011360 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003284 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005653 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003221 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006059 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004319 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003537 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004206 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007787 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004689 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004839 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004688 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003773 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004671 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003155 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003144 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002975 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004447 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003047 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003451 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005122 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003187 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004039 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004736 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003551 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003112 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006972 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003720 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004277 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004750 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011406 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003964 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.004992 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003655 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010146 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002965 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003630 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005206 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003284 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005653 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003221 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011360 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003155 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006059 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004319 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003537 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004206 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004689 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004839 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004688 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003773 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004671 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007787 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004736 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002975 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004447 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003551 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003144 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003630 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004750 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011406 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004277 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003655 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010146 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003964 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.004992 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003047 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003451 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005122 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003112 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006972 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003187 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004039 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003720 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002965 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005206 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004618 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006783 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005267 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004808 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006799 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003702 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003766 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004429 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008340 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005189 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008200 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003253 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004803 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005675 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005733 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006517 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005070 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004596 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.009912 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005992 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004430 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009665 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003253 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004803 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004596 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007599 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005267 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003969 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004808 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.009912 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004618 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006783 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005992 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004429 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008340 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005675 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003675 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009665 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003167 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006517 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005070 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004430 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006799 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005733 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003702 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003766 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005189 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9545 % Double Excitation Contribution (+/-): 0.1259 % / 0.9197 % ||T1||/||T2|| : 9.7285 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 | | 0.695336 | | 7 2 | 1 1 | 4 | | -0.695336 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040286 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198952 Printed all double excitations greater than 0.020450 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522594 14.220496 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.546475374017220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4513 % Double Excitation Contribution (+/-): 0.0990 % / 0.4498 % ||T1||/||T2|| : 13.4624 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 | | 0.694544 | | 7 2 | 1 1 | 4 | | 0.694544 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003039 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003039 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003294 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003294 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003609 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.004123 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003609 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.004123 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004172 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003450 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005917 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005910 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007860 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.003275 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003659 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.006334 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004614 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003659 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004172 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007599 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005910 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003969 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007860 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003450 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005917 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003675 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.006334 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003167 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004614 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.003275 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004459 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004653 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004459 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004653 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011360 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003284 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005653 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003221 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006059 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004319 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003537 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004206 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007787 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004689 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004839 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004688 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003773 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004671 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003155 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003049 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003144 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002975 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004447 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003047 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003451 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005122 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003187 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004039 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004736 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003551 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003112 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006972 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003720 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004277 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004750 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011406 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | 0.003964 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.004992 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003655 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010146 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002965 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003630 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005206 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003284 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005653 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003221 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011360 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003155 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006059 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004319 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003537 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004206 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004689 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004839 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004688 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003773 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004671 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003049 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007787 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004736 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002975 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004447 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003551 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003144 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003630 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004750 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011406 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004277 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003655 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010146 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003964 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.004992 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003047 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003451 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005122 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003112 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006972 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003187 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004039 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003720 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002965 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005206 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004618 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006783 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005267 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004808 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006799 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003702 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003766 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004429 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008340 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005189 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008200 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003253 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004803 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.005675 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005733 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.006517 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005070 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004596 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.009912 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005992 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004430 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009665 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003253 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004803 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004596 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007599 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005267 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003969 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004808 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.009912 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004618 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006783 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005992 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004429 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008340 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.005675 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003675 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009665 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003167 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.006517 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005070 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004430 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006799 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005733 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003702 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003766 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005189 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199451 Printed all double excitations greater than 0.002963 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7822595676 Total MP2 energy: -109.0497833655 Total CC2 energy: -109.0515811750 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9448788 | 25.71146 | 207376.924 | 96.51 | | ^1Ag | 2 | 0.9853873 | 26.81375 | 216267.516 | 95.51 | | ^1Ag | 3 | 1.0924032 | 29.72580 | 239754.785 | 98.06 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8583020 | 23.35559 | 188375.511 | 99.45 | | ^3Ag | 2 | 0.9598366 | 26.11848 | 210659.772 | 98.72 | | ^3Ag | 3 | 1.0124701 | 27.55071 | 222211.510 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5964736 | 16.23087 | 130910.821 | 95.63 | | ^1B3u | 2 | 0.9831854 | 26.75384 | 215784.262 | 96.54 | | ^1B3u | 3 | 1.0973613 | 29.86072 | 240842.961 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4887150 | 13.29861 | 107260.534 | 99.06 | | ^3B3u | 2 | 0.9565157 | 26.02812 | 209930.931 | 98.99 | | ^3B3u | 3 | 1.0630239 | 28.92635 | 233306.768 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5964736 | 16.23087 | 130910.821 | 95.63 | | ^1B2u | 2 | 0.9831854 | 26.75384 | 215784.262 | 96.54 | | ^1B2u | 3 | 1.0973613 | 29.86072 | 240842.961 | 97.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4887150 | 13.29861 | 107260.534 | 99.06 | | ^3B2u | 2 | 0.9565157 | 26.02812 | 209930.931 | 98.99 | | ^3B2u | 3 | 1.0630239 | 28.92635 | 233306.768 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0924034 | 29.72581 | 239754.835 | 97.85 | | ^1B1g | 2 | 1.0954547 | 29.80884 | 240424.510 | 98.01 | | ^1B1g | 3 | 1.7833535 | 48.52752 | 391400.853 | 71.79 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0681372 | 29.06549 | 234429.025 | 99.45 | | ^3B1g | 2 | 1.0961427 | 29.82756 | 240575.507 | 99.38 | | ^3B1g | 3 | 1.7898632 | 48.70465 | 392829.559 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5830896 | 15.86667 | 127973.363 | 98.24 | | ^1B1u | 2 | 0.7743850 | 21.07209 | 169957.872 | 97.83 | | ^1B1u | 3 | 0.8700068 | 23.67409 | 190944.418 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4848968 | 13.19471 | 106422.535 | 99.62 | | ^3B1u | 2 | 0.5285925 | 14.38373 | 116012.650 | 99.60 | | ^3B1u | 3 | 0.8138377 | 22.14565 | 178616.732 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4823159 | 13.12448 | 105856.113 | 96.50 | | ^1B2g | 2 | 1.0088301 | 27.45166 | 221412.612 | 97.04 | | ^1B2g | 3 | 1.0463008 | 28.47129 | 229636.485 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4214854 | 11.46920 | 92505.353 | 99.16 | | ^3B2g | 2 | 0.9861476 | 26.83444 | 216434.385 | 99.16 | | ^3B2g | 3 | 1.0319369 | 28.08043 | 226483.963 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4823159 | 13.12448 | 105856.113 | 96.50 | | ^1B3g | 2 | 1.0088301 | 27.45166 | 221412.612 | 97.04 | | ^1B3g | 3 | 1.0463008 | 28.47129 | 229636.485 | 96.22 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4214854 | 11.46920 | 92505.353 | 99.16 | | ^3B3g | 2 | 0.9861476 | 26.83444 | 216434.385 | 99.16 | | ^3B3g | 3 | 1.0319369 | 28.08043 | 226483.963 | 98.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5679040 | 15.45345 | 124640.516 | 98.59 | | ^1Au | 2 | 0.5830898 | 15.86668 | 127973.416 | 98.24 | | ^1Au | 3 | 1.3638150 | 37.11129 | 299322.798 | 95.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5285935 | 14.38376 | 116012.857 | 99.60 | | ^3Au | 2 | 0.5654577 | 15.38689 | 124103.629 | 99.45 | | ^3Au | 3 | 1.3430305 | 36.54572 | 294761.112 | 98.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1067023745 2 ^1Ag -108.0661938605 3 ^1Ag -107.9591779841 1 ^3Ag -108.1932791856 2 ^3Ag -108.0917446190 3 ^3Ag -108.0391110302 1 ^1B3u -108.4551075823 2 ^1B3u -108.0683957260 3 ^1B3u -107.9542198930 1 ^3B3u -108.5628662202 2 ^3B3u -108.0950654646 3 ^3B3u -107.9885573117 1 ^1B2u -108.4551075823 2 ^1B2u -108.0683957260 3 ^1B2u -107.9542198930 1 ^3B2u -108.5628662202 2 ^3B2u -108.0950654646 3 ^3B2u -107.9885573117 1 ^1B1g -107.9591777567 2 ^1B1g -107.9561264958 3 ^1B1g -107.2682276538 1 ^3B1g -107.9834439331 2 ^3B1g -107.9554385025 3 ^3B1g -107.2617179920 1 ^1B1u -108.4684916234 2 ^1B1u -108.2771961263 3 ^1B1u -108.1815743856 1 ^3B1u -108.5666844242 2 ^3B1u -108.5229886447 3 ^3B1u -108.2377434563 1 ^1B2g -108.5692652290 2 ^1B2g -108.0427510752 3 ^1B2g -108.0052803511 1 ^3B2g -108.6300957706 2 ^3B2g -108.0654335457 3 ^3B2g -108.0196442998 1 ^1B3g -108.5692652290 2 ^1B3g -108.0427510752 3 ^1B3g -108.0052803511 1 ^3B3g -108.6300957706 2 ^3B3g -108.0654335457 3 ^3B3g -108.0196442998 1 ^1Au -108.4836771938 2 ^1Au -108.4684913843 3 ^1Au -107.6877661459 1 ^3Au -108.5229877014 2 ^3Au -108.4861234313 3 ^3Au -107.7085507155 Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0515811750 Total CCSD energy: -109.0614806728 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9359455 | 25.46837 | 205416.299 | 93.01 | | ^1Ag | 2 | 0.9831890 | 26.75393 | 215785.045 | 91.69 | | ^1Ag | 3 | 1.0255667 | 27.90709 | 225085.878 | 22.85 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8543663 | 23.24849 | 187511.731 | 99.10 | | ^3Ag | 2 | 0.9579374 | 26.06680 | 210242.961 | 98.57 | | ^3Ag | 3 | 1.0141241 | 27.59572 | 222574.512 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5851398 | 15.92246 | 128423.331 | 91.89 | | ^1B3u | 2 | 0.9760015 | 26.55835 | 214207.565 | 94.12 | | ^1B3u | 3 | 1.0874431 | 29.59083 | 238666.176 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4845601 | 13.18555 | 106348.658 | 98.68 | | ^3B3u | 2 | 0.9492119 | 25.82937 | 208327.930 | 98.30 | | ^3B3u | 3 | 1.0503140 | 28.58050 | 230517.282 | 8.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5851398 | 15.92246 | 128423.331 | 91.89 | | ^1B2u | 2 | 0.9760015 | 26.55835 | 214207.565 | 94.12 | | ^1B2u | 3 | 1.0874431 | 29.59083 | 238666.176 | 95.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4845601 | 13.18555 | 106348.658 | 98.68 | | ^3B2u | 2 | 0.9492119 | 25.82937 | 208327.930 | 98.30 | | ^3B2u | 3 | 1.0503140 | 28.58050 | 230517.282 | 8.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9951312 | 27.07890 | 218406.043 | 0.42 | | ^1B1g | 2 | 1.0751596 | 29.25658 | 235970.256 | 94.59 | | ^1B1g | 3 | 1.0791937 | 29.36635 | 236855.640 | 95.34 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9658496 | 26.28210 | 211979.479 | 0.01 | | ^3B1g | 2 | 1.0541088 | 28.68376 | 231350.129 | 98.72 | | ^3B1g | 3 | 1.0785644 | 29.34923 | 236717.521 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5758089 | 15.66856 | 126375.441 | 96.91 | | ^1B1u | 2 | 0.7731226 | 21.03774 | 169680.795 | 96.78 | | ^1B1u | 3 | 0.8697417 | 23.66687 | 190886.230 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4772797 | 12.98744 | 104750.789 | 99.51 | | ^3B1u | 2 | 0.5240390 | 14.25983 | 115013.271 | 99.48 | | ^3B1u | 3 | 0.8105893 | 22.05726 | 177903.796 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4789344 | 13.03247 | 105113.940 | 94.81 | | ^1B2g | 2 | 0.9973528 | 27.13935 | 218893.634 | 94.74 | | ^1B2g | 3 | 1.0400516 | 28.30124 | 228264.932 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4192830 | 11.40927 | 92021.980 | 98.93 | | ^3B2g | 2 | 0.9771499 | 26.58960 | 214459.615 | 98.62 | | ^3B2g | 3 | 1.0213213 | 27.79157 | 224154.106 | 97.87 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4789344 | 13.03247 | 105113.940 | 94.81 | | ^1B3g | 2 | 0.9973528 | 27.13935 | 218893.634 | 94.74 | | ^1B3g | 3 | 1.0400516 | 28.30124 | 228264.932 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4192830 | 11.40927 | 92021.980 | 98.93 | | ^3B3g | 2 | 0.9771499 | 26.58960 | 214459.615 | 98.62 | | ^3B3g | 3 | 1.0213213 | 27.79157 | 224154.106 | 97.87 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5648104 | 15.36927 | 123961.549 | 98.07 | | ^1Au | 2 | 0.5758088 | 15.66855 | 126375.416 | 96.91 | | ^1Au | 3 | 1.1898240 | 32.37676 | 261136.191 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5240390 | 14.25983 | 115013.271 | 99.48 | | ^3Au | 2 | 0.5566753 | 15.14791 | 122176.110 | 99.10 | | ^3Au | 3 | 1.0110110 | 27.51101 | 221891.268 | 1.66 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1255351385 2 ^1Ag -108.0782916575 3 ^1Ag -108.0359139441 1 ^3Ag -108.2071143542 2 ^3Ag -108.1035432471 3 ^3Ag -108.0473565671 1 ^1B3u -108.4763409173 2 ^1B3u -108.0854791839 3 ^1B3u -107.9740375496 1 ^3B3u -108.5769205304 2 ^3B3u -108.1122687746 3 ^3B3u -108.0111666432 1 ^1B2u -108.4763409173 2 ^1B2u -108.0854791839 3 ^1B2u -107.9740375496 1 ^3B2u -108.5769205304 2 ^3B2u -108.1122687746 3 ^3B2u -108.0111666432 1 ^1B1g -108.0663495107 2 ^1B1g -107.9863210681 3 ^1B1g -107.9822869627 1 ^3B1g -108.0956310900 2 ^3B1g -108.0073719127 3 ^3B1g -107.9829162749 1 ^1B1u -108.4856717923 2 ^1B1u -108.2883580761 3 ^1B1u -108.1917390047 1 ^3B1u -108.5842009570 2 ^3B1u -108.5374416483 3 ^3B1u -108.2508913279 1 ^1B2g -108.5825463202 2 ^1B2g -108.0641278808 3 ^1B2g -108.0214291045 1 ^3B2g -108.6421976793 2 ^3B2g -108.0843307574 3 ^3B2g -108.0401594100 1 ^1B3g -108.5825463202 2 ^1B3g -108.0641278808 3 ^1B3g -108.0214291045 1 ^3B3g -108.6421976793 2 ^3B3g -108.0843307574 3 ^3B3g -108.0401594100 1 ^1Au -108.4966702903 2 ^1Au -108.4856719038 3 ^1Au -107.8716566269 1 ^3Au -108.5374416488 2 ^3Au -108.5048053510 3 ^3Au -108.0504696548 Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0614806728 Total CC3 energy: -109.0690690139 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9264668 | 25.21044 | 203335.964 | 70.28 | | ^1Ag | 2 | 0.9527948 | 25.92687 | 209114.288 | 59.23 | | ^1Ag | 3 | 0.9882748 | 26.89232 | 216901.237 | 89.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8533330 | 23.22037 | 187284.949 | 98.95 | | ^3Ag | 2 | 0.9582477 | 26.07525 | 210311.068 | 98.27 | | ^3Ag | 3 | 1.0121892 | 27.54307 | 222149.844 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5832177 | 15.87016 | 128001.495 | 89.80 | | ^1B3u | 2 | 0.9732093 | 26.48237 | 213594.758 | 90.25 | | ^1B3u | 3 | 1.0385047 | 28.25915 | 227925.430 | 10.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4847125 | 13.18970 | 106382.086 | 98.43 | | ^3B3u | 2 | 0.9439418 | 25.68596 | 207171.285 | 90.46 | | ^3B3u | 3 | 0.9674884 | 26.32670 | 212339.156 | 55.05 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5832177 | 15.87016 | 128001.495 | 89.80 | | ^1B2u | 2 | 0.9732093 | 26.48237 | 213594.758 | 90.25 | | ^1B2u | 3 | 1.0385047 | 28.25915 | 227925.430 | 10.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4847125 | 13.18970 | 106382.086 | 98.43 | | ^3B2u | 2 | 0.9439418 | 25.68596 | 207171.285 | 90.46 | | ^3B2u | 3 | 0.9674884 | 26.32670 | 212339.156 | 55.05 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9144351 | 24.88305 | 200695.315 | 0.31 | | ^1B1g | 2 | 1.0708916 | 29.14044 | 235033.532 | 92.93 | | ^1B1g | 3 | 1.0747960 | 29.24669 | 235890.445 | 93.98 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8834849 | 24.04085 | 193902.527 | 0.00 | | ^3B1g | 2 | 1.0486185 | 28.53436 | 230145.161 | 95.73 | | ^3B1g | 3 | 1.0726041 | 29.18704 | 235409.393 | 30.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5718960 | 15.56208 | 125516.670 | 96.48 | | ^1B1u | 2 | 0.7607975 | 20.70235 | 166975.754 | 96.24 | | ^1B1u | 3 | 0.8677777 | 23.61343 | 190455.193 | 93.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4768149 | 12.97479 | 104648.780 | 99.48 | | ^3B1u | 2 | 0.5226013 | 14.22071 | 114697.736 | 99.45 | | ^3B1u | 3 | 0.8086368 | 22.00413 | 177475.253 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4785027 | 13.02072 | 105019.207 | 93.89 | | ^1B2g | 2 | 0.9916714 | 26.98475 | 217646.707 | 93.26 | | ^1B2g | 3 | 1.0373684 | 28.22823 | 227676.049 | 88.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4187900 | 11.39586 | 91913.775 | 98.77 | | ^3B2g | 2 | 0.9722603 | 26.45655 | 213386.474 | 98.03 | | ^3B2g | 3 | 1.0145548 | 27.60744 | 222669.032 | 86.72 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4785027 | 13.02072 | 105019.207 | 93.89 | | ^1B3g | 2 | 0.9916714 | 26.98475 | 217646.707 | 93.26 | | ^1B3g | 3 | 1.0373684 | 28.22823 | 227676.049 | 88.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4187900 | 11.39586 | 91913.775 | 98.77 | | ^3B3g | 2 | 0.9722603 | 26.45655 | 213386.474 | 98.03 | | ^3B3g | 3 | 1.0145548 | 27.60744 | 222669.032 | 86.72 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5622137 | 15.29861 | 123391.644 | 97.98 | | ^1Au | 2 | 0.5718961 | 15.56208 | 125516.686 | 96.48 | | ^1Au | 3 | 1.0970198 | 29.85143 | 240768.013 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5225936 | 14.22050 | 114696.045 | 99.45 | | ^3Au | 2 | 0.5526374 | 15.03803 | 121289.881 | 98.95 | | ^3Au | 3 | 0.9353935 | 25.45335 | 205295.138 | 1.29 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1426021859 2 ^1Ag -108.1162742025 3 ^1Ag -108.0807942531 1 ^3Ag -108.2157359885 2 ^3Ag -108.1108212701 3 ^3Ag -108.0568798375 1 ^1B3u -108.4858512858 2 ^1B3u -108.0958596781 3 ^1B3u -108.0305643320 1 ^3B3u -108.5843565620 2 ^3B3u -108.1251271759 3 ^3B3u -108.1015806252 1 ^1B2u -108.4858512858 2 ^1B2u -108.0958596781 3 ^1B2u -108.0305643320 1 ^3B2u -108.5843565620 2 ^3B2u -108.1251271759 3 ^3B2u -108.1015806252 1 ^1B1g -108.1546338680 2 ^1B1g -107.9981774345 3 ^1B1g -107.9942730557 1 ^3B1g -108.1855840852 2 ^3B1g -108.0204504949 3 ^3B1g -107.9964648863 1 ^1B1u -108.4971729821 2 ^1B1u -108.3082714927 3 ^1B1u -108.2012912939 1 ^3B1u -108.5922540859 2 ^3B1u -108.5464676708 3 ^3B1u -108.2604322556 1 ^1B2g -108.5905662962 2 ^1B2g -108.0773976395 3 ^1B2g -108.0317005940 1 ^3B2g -108.6502790356 2 ^3B2g -108.0968086905 3 ^3B2g -108.0545142453 1 ^1B3g -108.5905662962 2 ^1B3g -108.0773976395 3 ^1B3g -108.0317005940 1 ^3B3g -108.6502790356 2 ^3B3g -108.0968086905 3 ^3B3g -108.0545142453 1 ^1Au -108.5068553110 2 ^1Au -108.4971729053 3 ^1Au -107.9720492188 1 ^3Au -108.5464753740 2 ^3Au -108.5164316474 3 ^3Au -108.1336755317 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1559.660 322.108 Date and time (Linux) : Wed Oct 9 08:31:16 2019 Host name : nazare024.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 26 minutes 0 seconds Total wall time used in DALTON: 5 minutes 22 seconds Date and time (Linux) : Wed Oct 9 08:31:16 2019 Host name : nazare024.cluster