************************************************************************ *************** 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 09:34:32 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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-pVTZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.65000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000 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: 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 21.351261 0.000000 1.000000 0.000000 IC 21.351261 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 23669.75 MHz ( 0.789538 cm-1) @ Nuclear repulsion energy : 14.848484848485 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N pz 13 - 14 6 N pz 19 - 20 7 N pz 25 - 26 8 N dxx 27 + 28 9 N dyy 33 + 34 10 N dzz 37 + 38 11 N dxx 39 + 40 12 N dyy 45 + 46 13 N dzz 49 + 50 14 N fxxz 55 - 56 15 N fyyz 65 - 66 16 N fzzz 69 - 70 Symmetry B3u( 2) 17 N px 9 + 10 18 N px 15 + 16 19 N px 21 + 22 20 N dxz 31 - 32 21 N dxz 43 - 44 22 N fxxx 51 + 52 23 N fxyy 57 + 58 24 N fxzz 61 + 62 Symmetry B2u( 3) 25 N py 11 + 12 26 N py 17 + 18 27 N py 23 + 24 28 N dyz 35 - 36 29 N dyz 47 - 48 30 N fxxy 53 + 54 31 N fyyy 63 + 64 32 N fyzz 67 + 68 Symmetry B1g( 4) 33 N dxy 29 + 30 34 N dxy 41 + 42 35 N fxyz 59 - 60 Symmetry B1u( 5) 36 N s 1 - 2 37 N s 3 - 4 38 N s 5 - 6 39 N s 7 - 8 40 N pz 13 + 14 41 N pz 19 + 20 42 N pz 25 + 26 43 N dxx 27 - 28 44 N dyy 33 - 34 45 N dzz 37 - 38 46 N dxx 39 - 40 47 N dyy 45 - 46 48 N dzz 49 - 50 49 N fxxz 55 + 56 50 N fyyz 65 + 66 51 N fzzz 69 + 70 Symmetry B2g( 6) 52 N px 9 - 10 53 N px 15 - 16 54 N px 21 - 22 55 N dxz 31 + 32 56 N dxz 43 + 44 57 N fxxx 51 - 52 58 N fxyy 57 - 58 59 N fxzz 61 - 62 Symmetry B3g( 7) 60 N py 11 - 12 61 N py 17 - 18 62 N py 23 - 24 63 N dyz 35 + 36 64 N dyz 47 + 48 65 N fxxy 53 - 54 66 N fyyy 63 - 64 67 N fyzz 67 - 68 Symmetry Au ( 8) 68 N dxy 29 - 30 69 N dxy 41 - 42 70 N fxyz 59 + 60 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 405067 ( 13.1% ) HERMIT - Megabytes written: 4.644 Time used in TWOINT is 0.31 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.09 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.668557 -1.133329 -0.547862 Huckel EHT eigenvalues for symmetry : 2 -0.565228 Huckel EHT eigenvalues for symmetry : 3 -0.565228 Huckel EHT eigenvalues for symmetry : 5 -15.669023 -0.884618 -0.374211 Huckel EHT eigenvalues for symmetry : 6 -0.452172 Huckel EHT eigenvalues for symmetry : 7 -0.452172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:34:32 2019 Host name : nazare077.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 70 | 16 8 8 3 16 8 8 3 @ Number of basis functions 70 | 16 8 8 3 16 8 8 3 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 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 -Implicit frozen core calculation -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 -108.419049478 1.38D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009201 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.510704948 2.30D-01 -9.17D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012417 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.513975812 5.73D-02 -3.27D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011694 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.514355449 1.16D-02 -3.80D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011306 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.514372854 1.57D-03 -1.74D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011270 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.514373146 4.10D-04 -2.93D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011252 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.514373161 5.66D-05 -1.45D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011257 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.514373161 6.89D-06 -4.00D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011257 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.514373161 6.30D-07 -5.73D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.514373161378 6.30D-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 -15.81439435 -1.15308536 -0.53366470 0.38436514 0.61766750 1.12988455 1.47714038 1.78335062 2.64544853 3.84390236 4.03421464 4.71054986 5.15944741 5.82777298 8.03546810 11.53728741 2 B3u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818 4.15079817 4.78827749 5.46542502 3 B2u -0.44264228 0.57151635 1.07103734 2.54700587 3.90025818 4.15079817 4.78827749 5.46542502 4 B1g 1.12988455 4.03421464 4.71054986 5 B1u -15.81394250 -0.94026755 0.12593367 0.48334602 0.76785439 1.32054171 1.88073667 1.95210627 3.48507453 4.31094739 4.81912762 4.88532904 5.57887989 7.33176743 8.71438995 11.77396531 6 B2g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969 4.56021701 5.23438246 5.68541111 7 B3g -0.05291295 0.64744813 1.65946734 2.74435470 4.18450969 4.56021701 5.23438246 5.68541111 8 Au 1.32054171 4.31094739 4.81912762 E(LUMO) : -0.05291295 au (symmetry 6) - E(HOMO) : -0.44264228 au (symmetry 3) ------------------------------------------ gap : 0.38972934 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.137 0.027 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.514373161378 @ Nuclear repulsion: 14.848484848485 @ Electronic energy: -123.362858009863 @ Final gradient norm: 0.000000630069 Date and time (Linux) : Wed Oct 9 09:34:32 2019 Host name : nazare077.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 0.7048 -0.0042 0.0031 -0.0226 -0.0108 0.0000 0.0191 2 N :s -0.0100 0.6661 0.1745 0.2392 -0.0378 0.0000 0.1958 3 N :s 0.0025 0.0081 -0.0002 0.5753 -0.0962 -0.0000 0.1711 4 N :s 0.0005 -0.0553 0.0773 -2.3265 0.1520 -0.0000 -0.5804 5 N :pz -0.0026 -0.0848 0.6437 0.0610 -0.0032 -0.0000 -0.1517 6 N :pz 0.0017 -0.0122 0.0009 0.0809 1.2146 0.0000 -0.5558 7 N :pz 0.0006 0.0110 -0.0073 -0.1424 -1.0034 0.0000 0.4760 8 N :dxx 0.0008 -0.0002 0.0016 0.0641 -0.0065 0.0083 0.0228 9 N :dyy 0.0008 -0.0002 0.0016 0.0641 -0.0065 -0.0083 0.0228 10 N :dzz 0.0008 0.0031 -0.0047 0.0644 -0.0150 0.0000 0.0005 11 N :dxx 0.0014 -0.0010 0.0002 0.4142 -0.0467 -0.3443 0.3259 12 N :dyy 0.0014 -0.0010 0.0002 0.4142 -0.0467 0.3443 0.3259 13 N :dzz 0.0015 0.0098 -0.0199 0.4280 -0.1354 -0.0000 -0.2614 14 N :fxxz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 0.0064 0.0436 15 N :fyyz 0.0000 0.0013 -0.0006 -0.0076 -0.0778 -0.0064 0.0436 16 N :fzzz -0.0000 -0.0002 0.0008 -0.0039 -0.0831 -0.0000 0.0294 Orbital 8 9 10 11 12 13 1 N :s -0.5534 0.0498 0.2701 -0.0000 -0.0000 -0.1216 2 N :s -2.7419 0.1208 0.8740 -0.0000 -0.0000 -0.3530 3 N :s 0.9493 0.0014 -0.3536 0.0000 0.0000 0.2544 4 N :s -1.0274 -0.0551 -0.1337 0.0000 0.0000 -0.1285 5 N :pz -0.0304 3.1496 -0.3969 0.0000 0.0000 0.5965 6 N :pz 0.1310 -4.7479 1.4117 -0.0000 -0.0000 -2.6573 7 N :pz 0.0402 -0.2523 -0.1193 0.0000 0.0000 0.2660 8 N :dxx 0.1331 -0.0074 -0.1204 -0.0302 -0.4100 -0.1914 9 N :dyy 0.1331 -0.0074 -0.1204 0.0302 0.4100 -0.1914 10 N :dzz 0.1397 0.0000 0.0465 -0.0000 0.0000 0.4688 11 N :dxx 0.8382 0.0794 -0.0803 -0.0058 0.1966 0.2510 12 N :dyy 0.8382 0.0794 -0.0803 0.0058 -0.1966 0.2510 13 N :dzz 0.7383 -0.0941 -0.1619 -0.0000 0.0000 -0.1837 14 N :fxxz -0.0198 0.3095 0.0817 -0.3474 0.0330 0.3009 15 N :fyyz -0.0198 0.3095 0.0817 0.3474 -0.0330 0.3009 16 N :fzzz -0.0027 0.3207 -0.3307 0.0000 0.0000 0.3550 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092 2 N :px -0.0323 -1.0966 -0.0989 4.7686 0.5343 0.0000 -0.3334 3 N :px 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222 4 N :dxz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241 5 N :dxz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778 6 N :fxxx 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406 7 N :fxyy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406 8 N :fxzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213 Orbital 8 1 N :px -0.8602 2 N :px 4.8772 3 N :px -0.2490 4 N :dxz 0.0312 5 N :dxz 0.0150 6 N :fxxx -0.6840 7 N :fxyy -0.6840 8 N :fxzz -0.7227 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6233 -0.1861 0.1837 -3.0927 -0.3600 0.0000 0.1092 2 N :py -0.0323 -1.0966 -0.0989 4.7686 0.5343 -0.0000 -0.3334 3 N :py 0.0636 0.8958 0.0041 0.3999 0.0345 0.0000 -0.0222 4 N :dyz -0.0044 -0.0025 -0.0018 0.0043 0.0019 -0.0000 0.8241 5 N :dyz -0.0273 0.0465 0.6200 0.0687 -0.0716 0.0000 -0.3778 6 N :fxxy 0.0019 0.0771 0.0074 -0.3379 0.0784 0.4325 0.0406 7 N :fyyy 0.0019 0.0771 0.0074 -0.3379 0.0784 -0.1442 0.0406 8 N :fyzz 0.0046 0.0739 0.0018 -0.3043 -0.4577 0.0000 0.0213 Orbital 8 1 N :py -0.8602 2 N :py 4.8772 3 N :py -0.2490 4 N :dyz 0.0312 5 N :dyz 0.0150 6 N :fxxy -0.6840 7 N :fyyy -0.6840 8 N :fyzz -0.7227 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0166 0.0605 0.8201 2 N :dxy 0.6885 0.0117 -0.3931 3 N :fxyz -0.0128 0.6948 -0.0661 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7048 -0.0004 0.0107 0.0356 -0.1550 -0.0000 0.4026 2 N :s -0.0106 0.7273 -0.2595 -0.0479 -0.7259 -0.0000 2.0983 3 N :s 0.0028 0.0161 -0.0422 -0.4825 -0.6290 -0.0000 -1.1237 4 N :s -0.0007 -0.0310 -0.2383 1.9310 5.4619 0.0000 3.8591 5 N :pz -0.0033 0.1490 0.7317 -0.3455 0.1164 -0.0000 0.1628 6 N :pz 0.0035 -0.0086 -0.1165 -0.4112 0.7027 0.0000 -0.1198 7 N :pz 0.0016 -0.0125 0.4443 0.6847 -2.5398 -0.0000 -1.2548 8 N :dxx 0.0008 0.0021 -0.0086 -0.0569 -0.0458 0.0044 -0.1407 9 N :dyy 0.0008 0.0021 -0.0086 -0.0569 -0.0458 -0.0044 -0.1407 10 N :dzz 0.0009 0.0001 0.0009 -0.0468 -0.0690 0.0000 -0.1346 11 N :dxx 0.0017 0.0046 -0.0252 -0.3280 -0.5281 -0.3703 -1.1090 12 N :dyy 0.0017 0.0046 -0.0252 -0.3280 -0.5281 0.3703 -1.1090 13 N :dzz 0.0012 0.0013 -0.0201 -0.4383 -0.4619 -0.0000 -0.7112 14 N :fxxz -0.0002 0.0004 0.0082 0.0220 -0.0402 -0.0052 0.0089 15 N :fyyz -0.0002 0.0004 0.0082 0.0220 -0.0402 0.0052 0.0089 16 N :fzzz -0.0001 0.0006 0.0074 0.0321 -0.0422 -0.0000 0.0199 Orbital 8 9 10 11 12 1 N :s -0.3621 -0.0141 0.0000 -0.0000 -0.0645 2 N :s -1.5263 -0.2222 0.0000 -0.0000 -0.2849 3 N :s 0.1388 0.0996 0.0000 0.0000 0.2879 4 N :s 2.7972 -0.4414 -0.0000 0.0000 -1.5592 5 N :pz -0.9705 2.7818 0.0000 0.0000 0.3315 6 N :pz 1.0577 -4.2171 -0.0000 -0.0000 -0.2590 7 N :pz -1.5402 -0.5728 0.0000 -0.0000 0.6646 8 N :dxx 0.0450 -0.0085 -0.0771 -0.4104 -0.1819 9 N :dyy 0.0450 -0.0085 0.0771 0.4104 -0.1819 10 N :dzz 0.0199 0.0211 -0.0000 -0.0000 0.4870 11 N :dxx -0.1775 0.0957 0.0203 0.2279 0.3606 12 N :dyy -0.1775 0.0957 -0.0203 -0.2279 0.3606 13 N :dzz 0.8126 0.5477 0.0000 0.0000 -0.1205 14 N :fxxz -0.0696 0.1218 0.3512 -0.0752 0.0999 15 N :fyyz -0.0696 0.1218 -0.3512 0.0752 0.0999 16 N :fzzz -0.0742 0.2978 0.0000 0.0000 -0.0822 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465 2 N :px -0.0820 -1.1151 0.3528 4.9172 0.0000 -0.0712 1.0096 3 N :px 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355 4 N :dxz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946 5 N :dxz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441 6 N :fxxx 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863 7 N :fxyy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863 8 N :fxzz 0.0044 0.0781 -0.0033 -0.3611 -0.0000 0.3997 -0.4584 Orbital 8 1 N :px -1.2797 2 N :px 5.5602 3 N :px -0.2822 4 N :dxz 0.1359 5 N :dxz -0.2117 6 N :fxxx -0.7704 7 N :fxyy -0.7704 8 N :fxzz -0.5735 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7019 -0.1677 -0.1696 -3.1910 -0.0000 -0.2034 -0.0465 2 N :py -0.0820 -1.1151 0.3528 4.9172 -0.0000 -0.0712 1.0096 3 N :py 0.1576 1.2773 -0.3995 0.2089 0.0000 0.0429 -0.3355 4 N :dyz 0.0023 0.0076 -0.0032 0.0061 -0.0000 -0.5030 -0.6946 5 N :dyz 0.0110 0.0034 0.9106 -0.0462 0.0000 0.1955 0.6441 6 N :fxxy 0.0061 0.0748 -0.0265 -0.3203 0.4336 -0.0419 -0.0863 7 N :fyyy 0.0061 0.0748 -0.0265 -0.3203 -0.1445 -0.0419 -0.0863 8 N :fyzz 0.0044 0.0781 -0.0033 -0.3611 0.0000 0.3997 -0.4584 Orbital 8 1 N :py -1.2797 2 N :py 5.5602 3 N :py -0.2822 4 N :dyz 0.1359 5 N :dyz -0.2117 6 N :fxxy -0.7704 7 N :fyyy -0.7704 8 N :fyzz -0.5735 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0088 -0.1543 0.8208 2 N :dxy 0.7406 0.0407 -0.4559 3 N :fxyz 0.0104 0.7023 0.1503 Total CPU time used in SIRIUS : 0.17 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 09:34:32 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8144 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8139 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster MP2 energy : -109.2053352827305588 Iter. 1: Coupled cluster CC2 energy : -109.2003625365796040 Iter. 2: Coupled cluster CC2 energy : -109.2544926679960184 Iter. 3: Coupled cluster CC2 energy : -109.2751098582944422 Iter. 4: Coupled cluster CC2 energy : -109.2761128685373393 Iter. 5: Coupled cluster CC2 energy : -109.2764289752166320 Iter. 6: Coupled cluster CC2 energy : -109.2763731425349931 Iter. 7: Coupled cluster CC2 energy : -109.2763853659199640 Iter. 8: Coupled cluster CC2 energy : -109.2763929829422551 Iter. 9: Coupled cluster CC2 energy : -109.2763904205914258 Iter. 10: Coupled cluster CC2 energy : -109.2763911883157135 Iter. 11: Coupled cluster CC2 energy : -109.2763909159184266 Iter. 12: Coupled cluster CC2 energy : -109.2763909279905903 Iter. 13: Coupled cluster CC2 energy : -109.2763909265467959 CC2 energy converged to within 0.10D-07 is -109.276390926547 Final 2-norm of the CC vector function: 7.78536495D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5143731614 Total MP2 energy: -109.2053352827 Total CC2 energy: -109.2763909265 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5683707546 15.4661549767 2 0.6245221935 16.9941133554 3 0.6509170880 17.7123549699 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.708020171961863 @@ 1 2 -108.651868733031876 @@ 1 3 -108.625473838566393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2696 % Double Excitation Contribution : 21.7304 % ||T1||/||T2|| : 1.8979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.863924 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.115985 | | 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.129535 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.141124 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.215907 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.141124 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.215907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.176940 Printed all double excitations greater than 0.093232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4050 % Double Excitation Contribution : 19.5950 % ||T1||/||T2|| : 2.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.805104 | | 2 2 | 1 1 | 27 | | 0.226590 | | 3 3 | 1 1 | 34 | | 0.226590 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.151262 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.259044 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.101285 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.151263 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.101284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.179338 Printed all double excitations greater than 0.088532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.2455 % Double Excitation Contribution : 38.7545 % ||T1||/||T2|| : 1.2571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.588671 | | 2 2 | 1 1 | 27 | | 0.316315 | | 3 3 | 1 1 | 34 | | 0.316314 | | 5 5 | 2 1 | 42 | | -0.164986 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.252261 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.431340 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.252258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.156519 Printed all double excitations greater than 0.124506 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5209871998 14.1767828620 2 0.6156438164 16.7525204247 3 0.6782183038 18.4552588441 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.755403726755176 @@ 1 2 -108.660747110142154 @@ 1 3 -108.598172622704354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9580 % Double Excitation Contribution (+/-): 1.9906 % / 4.0514 % ||T1||/||T2|| : 3.9434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.937197 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | 0.049195 | | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.072962 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.075459 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.095915 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | 0.049195 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.072962 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.075459 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.095915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193864 Printed all double excitations greater than 0.049161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3150 % Double Excitation Contribution (+/-): 1.5965 % / 2.0885 % ||T1||/||T2|| : 5.1125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.931433 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.038813 | | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.041987 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.041987 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.050483 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.049662 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.050483 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.049662 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.044962 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.049134 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.055664 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.055664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9451 Printed all single excitations greater than 0.196280 Printed all double excitations greater than 0.038393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3801 % Double Excitation Contribution (+/-): 20.9757 % / 1.6442 % ||T1||/||T2|| : 1.8496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | -0.234802 | | 2 2 | 1 1 | 27 | | -0.580576 | | 3 3 | 1 1 | 34 | | -0.580576 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.442522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.175932 Printed all double excitations greater than 0.095121 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4527183007 12.3190916179 2 0.6690400078 18.2055047034 3 0.7294682168 19.8498399156 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.823672625895171 @@ 2 2 -108.607350918773562 @@ 2 3 -108.546922709772033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5790 % Double Excitation Contribution : 27.4210 % ||T1||/||T2|| : 1.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.822608 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.289091 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.240822 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.193752 | | 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | -0.146549 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.146844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.170387 Printed all double excitations greater than 0.104730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0899 % Double Excitation Contribution : 6.9101 % ||T1||/||T2|| : 3.6704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.962822 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061994 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.115242 | | 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | 0.053603 | | 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.079493 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.124434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.192966 Printed all double excitations greater than 0.052574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0781 % Double Excitation Contribution : 18.9219 % ||T1||/||T2|| : 2.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.822727 | | 6 5 | 1 1 | 31 | | -0.338056 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.229816 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.202988 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.099500 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.123380 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | -0.106617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.180087 Printed all double excitations greater than 0.086999 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4054795425 11.0336596194 2 0.6483916572 17.6436345031 3 0.7076195100 19.2553063619 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.870911384076223 @@ 2 2 -108.627999269329365 @@ 2 3 -108.568771416515631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4731 % Double Excitation Contribution (+/-): 1.6374 % / 4.8895 % ||T1||/||T2|| : 3.7844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.953111 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | 0.056071 | | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.091864 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.088955 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.111533 | | 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | 0.054733 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.070120 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | -0.053309 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | 0.079035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7775 % Double Excitation Contribution (+/-): 0.7114 % / 1.5111 % ||T1||/||T2|| : 6.6329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 15 | | 0.974304 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.049849 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.054412 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.035245 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.037382 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.049917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5218 % Double Excitation Contribution (+/-): 2.6683 % / 7.8099 % ||T1||/||T2|| : 2.9229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.877775 | | 6 5 | 1 1 | 31 | | 0.265535 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.193025 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.136845 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.138086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.189232 Printed all double excitations greater than 0.064740 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4527192055 12.3191162394 2 0.6690396294 18.2054944078 3 0.7294667903 19.8498010982 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.823671721071236 @@ 3 2 -108.607351297127266 @@ 3 3 -108.546924136284659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5788 % Double Excitation Contribution : 27.4212 % ||T1||/||T2|| : 1.6269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.822605 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.240817 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.289103 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.146841 | | 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.146549 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.193752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.170386 Printed all double excitations greater than 0.104731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0897 % Double Excitation Contribution : 6.9103 % ||T1||/||T2|| : 3.6703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.962822 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061995 | | 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | 0.053602 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.115243 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.124435 | | 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.079501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.192966 Printed all double excitations greater than 0.052575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0781 % Double Excitation Contribution : 18.9219 % ||T1||/||T2|| : 2.0700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.822720 | | 7 5 | 1 1 | 31 | | 0.338069 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.202982 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.229808 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.106607 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.123367 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.099501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.180087 Printed all double excitations greater than 0.086999 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4054842871 11.0337887284 2 0.6483902797 17.6435970201 3 0.7076209132 19.2553445441 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.870906639409199 @@ 3 2 -108.628000646804139 @@ 3 3 -108.568770013348171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4737 % Double Excitation Contribution (+/-): 1.6372 % / 4.8891 % ||T1||/||T2|| : 3.7845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.953114 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.056069 | | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.111526 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.091860 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.079031 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.070125 | | 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.054728 | | 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.053307 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.088945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193364 Printed all double excitations greater than 0.051093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7773 % Double Excitation Contribution (+/-): 0.7115 % / 1.5113 % ||T1||/||T2|| : 6.6325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 18 | | 0.974305 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.054419 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.049924 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.035250 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.037388 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.049855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5222 % Double Excitation Contribution (+/-): 2.6684 % / 7.8094 % ||T1||/||T2|| : 2.9230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | -0.877778 | | 7 5 | 1 1 | 31 | | 0.265547 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.138077 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.193024 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.136850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.189232 Printed all double excitations greater than 0.064739 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6724856469 18.2992653125 2 0.6811930594 18.5362060609 3 0.7788895348 21.1946623895 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.603905279684113 @@ 4 2 -108.595197867133109 @@ 4 3 -108.497501391711722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7984 % Double Excitation Contribution : 64.2016 % ||T1||/||T2|| : 0.7467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.413917 | | 3 2 | 1 1 | 7 | | 0.413927 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.412914 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.357785 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.412905 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.357775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.119664 Printed all double excitations greater than 0.160252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5648 % Double Excitation Contribution : 64.4352 % ||T1||/||T2|| : 0.7429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.412507 | | 3 2 | 1 1 | 7 | | 0.412494 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.387749 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.387750 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.387764 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.387763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.119272 Printed all double excitations greater than 0.160543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0153 % Double Excitation Contribution : 99.9847 % ||T1||/||T2|| : 0.0124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.008744 | | 3 2 | 5 1 | 11 | | 0.008744 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499970 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499941 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499964 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499970 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002473 Printed all double excitations greater than 0.199985 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6800966198 18.5063704203 2 0.6812825559 18.5386413834 3 0.7793201314 21.2063795171 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.596294306782710 @@ 4 2 -108.595108370675561 @@ 4 3 -108.497070795183646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.1289 % Double Excitation Contribution (+/-): 0.9655 % / 30.9056 % ||T1||/||T2|| : 1.4621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.571069 | | 3 2 | 1 1 | 7 | | -0.571018 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.306665 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.223802 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.306689 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.223822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.165080 Printed all double excitations greater than 0.112909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.3076 % Double Excitation Contribution (+/-): 0.9978 % / 27.6946 % ||T1||/||T2|| : 1.5765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.584790 | | 3 2 | 1 1 | 7 | | 0.584900 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.274108 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.230903 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.274048 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.230859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.168888 Printed all double excitations greater than 0.107131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0169 % Double Excitation Contribution (+/-): 0.0000 % / 99.9830 % ||T1||/||T2|| : 0.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | 0.008070 | | 3 2 | 5 1 | 11 | | 0.008070 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.459242 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.537638 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459221 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.537577 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002601 Printed all double excitations greater than 0.199983 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3032702975 8.2524045847 2 0.3459974258 9.4150688886 3 0.4473238604 12.1723014321 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.973120629049816 @@ 5 2 -108.930393500764097 @@ 5 3 -108.829067066128459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5147 % Double Excitation Contribution : 3.4853 % ||T1||/||T2|| : 5.2623 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 | 29 | | -0.691435 | | 7 3 | 1 1 | 37 | | 0.691435 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.037673 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.049939 | | 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.037673 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.049939 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.051241 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037338 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1634 % Double Excitation Contribution : 4.8366 % ||T1||/||T2|| : 4.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.694535 | | 6 2 | 1 1 | 29 | | -0.474240 | | 7 3 | 1 1 | 37 | | -0.474240 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.074932 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.075307 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.075307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043984 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7050 % Double Excitation Contribution : 7.2950 % ||T1||/||T2|| : 3.5648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.217071 | | 5 1 | 1 2 | 15 | | 0.889616 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.120596 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.114965 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.114965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.192567 Printed all double excitations greater than 0.054019 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1732304121 4.7138393015 2 0.2251522684 6.1267048825 3 0.3235413743 8.8040086427 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.103160514409680 @@ 5 2 -109.051238658097262 @@ 5 3 -108.952849552291539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2127 % Double Excitation Contribution (+/-): 0.2782 % / 0.5091 % ||T1||/||T2|| : 11.2257 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 | 29 | | 0.688193 | | 7 3 | 1 1 | 37 | | 0.688193 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019963 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.018097 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.019963 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.018097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199211 Printed all double excitations greater than 0.017746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1747 % Double Excitation Contribution (+/-): 0.2112 % / 0.6141 % ||T1||/||T2|| : 10.9622 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 | 29 | | 0.698119 | | 7 3 | 1 1 | 37 | | -0.698119 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.020673 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.020895 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.020673 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.020895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4776 % Double Excitation Contribution (+/-): 0.4982 % / 1.0242 % ||T1||/||T2|| : 8.0426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.963972 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043520 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043520 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036057 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198472 Printed all double excitations greater than 0.024677 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2592159050 7.0536235834 2 0.4086264547 11.1192914577 3 0.6313213227 17.1791270732 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.017175021579732 @@ 6 2 -108.867764471827158 @@ 6 3 -108.645069603800351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2979 % Double Excitation Contribution : 6.7021 % ||T1||/||T2|| : 3.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.952342 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.093306 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129958 | | 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.053003 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.108399 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193182 Printed all double excitations greater than 0.051777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8075 % Double Excitation Contribution : 3.1925 % ||T1||/||T2|| : 5.5067 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 | 17 | | 0.972265 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.037421 | | 7 2 3 1 | 1 3 1 2 | 37 10 | 550 | 0.036968 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.041483 | | 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | 0.039081 | | 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.044843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4005 % Double Excitation Contribution : 21.5995 % ||T1||/||T2|| : 1.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.816412 | | 6 1 | 1 2 | 9 | | 0.260024 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.127527 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.306877 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.218796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.177088 Printed all double excitations greater than 0.092951 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2242287250 6.1015739879 2 0.3653078775 9.9405330092 3 0.6210272968 16.8990123788 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.052162201510555 @@ 6 2 -108.911083049061645 @@ 6 3 -108.655363629720611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1463 % Double Excitation Contribution (+/-): 0.5739 % / 1.2797 % ||T1||/||T2|| : 7.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.972741 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.035560 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.034583 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040994 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052483 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.032250 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0752 % Double Excitation Contribution (+/-): 0.2232 % / 0.7016 % ||T1||/||T2|| : 10.3503 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 | 17 | | 0.976847 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008780 | | 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.004788 | | 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004791 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008566 | | 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004090 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004677 | | 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004491 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008566 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.004047 | | 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.007315 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | -0.007502 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.005288 | | 5 2 1 1 | 1 7 1 2 | 1 14 | (-) 742 | 0.003911 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004758 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.017408 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004406 | | 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.011073 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.003996 | | 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | 0.016256 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.006697 | | 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.009030 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.008624 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013668 | | 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.005512 | | 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004317 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009857 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.018026 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005227 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005606 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004061 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.004529 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.011809 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.011509 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | 0.016924 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.019220 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.007135 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.007918 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009901 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.010086 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004772 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.005124 | | 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.006140 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007425 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.013017 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005335 | | 7 1 3 2 | 1 6 1 1 | 37 20 | (-) 1120 | -0.004109 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004763 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006480 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.004223 | | 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.011265 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | 0.017571 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.007277 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008156 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.006227 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.006441 | | 1 1 5 2 | 12 11 1 1 | 56 25 | (+) 1424 | -0.003994 | | 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | -0.005487 | | 6 4 2 3 | 7 3 1 1 | 35 30 | (-) 1688 | -0.003943 | | 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.004337 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.015025 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004659 | | 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | -0.015637 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.006015 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.007328 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.004810 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008322 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | 0.006376 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006516 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008748 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005331 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004973 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005346 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005247 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005091 | | 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003891 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004793 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006829 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004574 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005305 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004451 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005403 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006406 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008049 | | 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | -0.004148 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.010649 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.007657 | | 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.005189 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004587 | | 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004884 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005392 | | 6 2 1 2 | 1 3 1 1 | 1 29 | (-) 3287 | 0.004174 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006656 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004421 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006656 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004667 | | 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.005662 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005276 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005667 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.006840 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005091 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004188 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005026 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009116 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004958 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005448 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.008155 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.005938 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.003967 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004171 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.008353 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.003847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1414 % Double Excitation Contribution (+/-): 0.9452 % / 3.9135 % ||T1||/||T2|| : 4.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.928950 | | 6 1 | 1 2 | 9 | | 0.222002 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.074988 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.069904 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.119064 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.067947 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044085 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2592159050 7.0536235834 2 0.4086264547 11.1192914577 3 0.6313213227 17.1791270732 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.017175021579732 @@ 7 2 -108.867764471827144 @@ 7 3 -108.645069603800351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2979 % Double Excitation Contribution : 6.7021 % ||T1||/||T2|| : 3.7310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.952342 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.093306 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.108399 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056175 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129958 | | 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.053003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193182 Printed all double excitations greater than 0.051777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8075 % Double Excitation Contribution : 3.1925 % ||T1||/||T2|| : 5.5067 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 | 20 | | 0.972265 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.037421 | | 7 3 3 1 | 4 3 1 2 | 40 10 | 553 | 0.036968 | | 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | 0.039081 | | 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.044843 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.041483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196782 Printed all double excitations greater than 0.035735 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4005 % Double Excitation Contribution : 21.5995 % ||T1||/||T2|| : 1.9052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.816412 | | 7 1 | 1 2 | 9 | | 0.260024 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.127527 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.218796 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.306877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.177088 Printed all double excitations greater than 0.092951 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 20 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2242287250 6.1015739879 2 0.3653078775 9.9405330092 3 0.6210272968 16.8990123788 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.052162201510555 @@ 7 2 -108.911083049061645 @@ 7 3 -108.655363629720611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1463 % Double Excitation Contribution (+/-): 0.5739 % / 1.2797 % ||T1||/||T2|| : 7.2765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.972741 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.035560 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.034583 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041220 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052483 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.032250 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198138 Printed all double excitations greater than 0.027230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0752 % Double Excitation Contribution (+/-): 0.2232 % / 0.7016 % ||T1||/||T2|| : 10.3503 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 | 20 | | 0.976847 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008780 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008566 | | 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.004788 | | 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004791 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008566 | | 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | -0.004090 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004677 | | 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004491 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.004047 | | 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.007315 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | -0.007502 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.005288 | | 5 3 1 1 | 4 7 1 2 | 4 14 | (-) 745 | 0.003911 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004758 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.017408 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004406 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.003996 | | 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.011073 | | 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | 0.016256 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.006697 | | 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.009030 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.008624 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013668 | | 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.005512 | | 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004317 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.019220 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.007918 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.010086 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.008353 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.013017 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005335 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006480 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.004223 | | 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.011265 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | 0.017571 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.007277 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009857 | | 5 1 1 3 | 2 9 1 1 | 2 26 | (-) 1427 | -0.004109 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004763 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008156 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005606 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.018026 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005227 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004061 | | 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.006441 | | 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | -0.005487 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.005124 | | 7 1 3 3 | 2 13 1 1 | 38 30 | (-) 1691 | -0.003943 | | 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.004337 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.004529 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.011509 | | 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.006140 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007425 | | 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.005662 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005091 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005276 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.015025 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004659 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.010649 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004973 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006656 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005346 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005247 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005091 | | 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003891 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005331 | | 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.005189 | | 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | -0.015637 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.006015 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.007328 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004793 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004587 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.004810 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008322 | | 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004884 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005667 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006516 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005392 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008748 | | 7 2 1 2 | 3 7 1 1 | 3 33 | (-) 4369 | 0.004174 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | 0.006376 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006829 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004574 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005305 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004451 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005403 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.006840 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.007657 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008049 | | 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | -0.004148 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006656 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004421 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006406 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004667 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004107 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.007135 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009901 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.005938 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004188 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009116 | | 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.006227 | | 7 1 2 2 | 7 10 1 1 | 13 24 | (+) 5834 | 0.003994 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.008155 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005026 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004958 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004772 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005448 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.011809 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.003967 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | -0.016924 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.003847 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1414 % Double Excitation Contribution (+/-): 0.9452 % / 3.9135 % ||T1||/||T2|| : 4.4252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.928950 | | 7 1 | 1 2 | 9 | | 0.222002 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.074988 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.067947 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.119064 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.069904 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.195081 Printed all double excitations greater than 0.044085 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2704688938 7.3598329869 2 0.3032704917 8.2524098689 3 0.8736555570 23.7733770296 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.005922032714579 @@ 8 2 -108.973120434858814 @@ 8 3 -108.402735369515213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1406 % Double Excitation Contribution : 2.8594 % ||T1||/||T2|| : 5.8285 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 | 15 | | -0.692749 | | 7 2 | 1 1 | 7 | | 0.692753 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.044749 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.041036 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.041032 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.044753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197120 Printed all double excitations greater than 0.033820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5148 % Double Excitation Contribution : 3.4852 % ||T1||/||T2|| : 5.2624 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 | 15 | | 0.691436 | | 7 2 | 1 1 | 7 | | 0.691434 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.040315 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.047290 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.047286 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.040321 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051237 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.196484 Printed all double excitations greater than 0.037337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2801 % Double Excitation Contribution : 11.7199 % ||T1||/||T2|| : 2.7445 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 | 16 | | 0.659612 | | 7 2 | 2 1 | 8 | | 0.659701 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.115738 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.134334 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.134351 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.115715 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.069311 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.069317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.187915 Printed all double excitations greater than 0.068469 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2251504590 6.1266556462 2 0.2664268229 7.2498426415 3 0.8712681962 23.7084136358 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.051240467499923 @@ 8 2 -109.009964103656202 @@ 8 3 -108.405122730380867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1746 % Double Excitation Contribution (+/-): 0.2112 % / 0.6142 % ||T1||/||T2|| : 10.9617 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 | 15 | | 0.698116 | | 7 2 | 1 1 | 7 | | 0.698122 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.019109 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022462 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.022461 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.019110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199173 Printed all double excitations greater than 0.018170 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.2506 % / 0.8315 % ||T1||/||T2|| : 9.5609 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 | 15 | | -0.698918 | | 7 2 | 1 1 | 7 | | 0.698928 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.026015 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.026011 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.025339 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.025339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7611 % Double Excitation Contribution (+/-): 0.6974 % / 2.5416 % ||T1||/||T2|| : 5.4657 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 | 16 | | 0.688529 | | 7 2 | 2 1 | 8 | | 0.688531 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.052515 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.062009 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.062011 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.052513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035994 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.2763909265467959 Iter. 1: Coupled cluster CCSD energy : -108.7838040662783783 Iter. 2: Coupled cluster CCSD energy : -109.0129448786827169 Iter. 3: Coupled cluster CCSD energy : -109.0187488563810803 Iter. 4: Coupled cluster CCSD energy : -109.0304388718692223 Iter. 5: Coupled cluster CCSD energy : -109.0377958676552055 Iter. 6: Coupled cluster CCSD energy : -109.0409106251895253 Iter. 7: Coupled cluster CCSD energy : -109.0417081683444991 Iter. 8: Coupled cluster CCSD energy : -109.0420607122397598 Iter. 9: Coupled cluster CCSD energy : -109.0421262064489127 Iter. 10: Coupled cluster CCSD energy : -109.0420761136269618 Iter. 11: Coupled cluster CCSD energy : -109.0420991538659052 Iter. 12: Coupled cluster CCSD energy : -109.0420955652663650 Iter. 13: Coupled cluster CCSD energy : -109.0420945768591707 Iter. 14: Coupled cluster CCSD energy : -109.0420940417603788 Iter. 15: Coupled cluster CCSD energy : -109.0420938168786194 Iter. 16: Coupled cluster CCSD energy : -109.0420936598105044 Iter. 17: Coupled cluster CCSD energy : -109.0420935098574375 Iter. 18: Coupled cluster CCSD energy : -109.0420936033194153 Iter. 19: Coupled cluster CCSD energy : -109.0420935307887333 Iter. 20: Coupled cluster CCSD energy : -109.0420935161360774 Iter. 21: Coupled cluster CCSD energy : -109.0420935118478525 CCSD energy converged to within 0.10D-07 is -109.042093511848 Final 2-norm of the CC vector function: 1.46609077D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5143731614 Total RSTAR energy: -109.2763909265 Total CCSD energy: -109.0420935118 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 6.31333796D-01 6.27478071D-04 *** CCRED WARNING **** COMPLEX VALUE. 3 6.31333796D-01-6.27478071D-04 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.53180867 2 0.63133380 3 0.63133380 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 6.274781D-04 3 -6.274781D-04 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2106320263 5.7315889957 2 0.2767457489 7.5306349009 3 0.3402728381 9.2592949347 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.831461485504818 @@ 1 2 -108.765347762979076 @@ 1 3 -108.701820673712447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9242 % Double Excitation Contribution : 99.0758 % ||T1||/||T2|| : 0.0966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.061612 | | 2 2 | 2 1 | 28 | | 0.020296 | | 3 3 | 1 1 | 34 | | -0.061613 | | 3 3 | 2 1 | 35 | | 0.020296 | | 5 5 | 1 1 | 41 | | 0.020617 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402447 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.211775 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402446 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.720924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9473 Printed all single excitations greater than 0.019227 Printed all double excitations greater than 0.199074 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0249 % Double Excitation Contribution : 99.9751 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.011156 | | 3 3 | 5 1 | 38 | | 0.011157 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.284043 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.568088 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.284046 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.284044 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.568088 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.284045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.003156 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4048 % Double Excitation Contribution : 95.5952 % ||T1||/||T2|| : 0.2147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.140044 | | 2 2 | 2 1 | 28 | | 0.044298 | | 3 3 | 1 1 | 34 | | 0.140043 | | 3 3 | 2 1 | 35 | | -0.044299 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.229720 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.229719 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.610176 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.610174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.041975 Printed all double excitations greater than 0.195546 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 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 0.3731525404 10.1539971460 2 0.4045161200 11.0074435592 3 0.5205242672 14.1641858266 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.668940971439184 @@ 1 2 -108.637577391893331 @@ 1 3 -108.521569244605089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9551 % Double Excitation Contribution (+/-): 0.2703 % / 94.7746 % ||T1||/||T2|| : 0.2283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.213551 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.668883 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.668883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.044520 Printed all double excitations greater than 0.194982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5129 % Double Excitation Contribution (+/-): 67.8153 % / 27.6718 % ||T1||/||T2|| : 0.2174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.044866 | | 5 5 | 1 1 | 41 | | 0.194663 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.277960 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.356548 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.277960 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.356548 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.713855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.042487 Printed all double excitations greater than 0.195435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6363 % Double Excitation Contribution (+/-): 0.9656 % / 4.3982 % ||T1||/||T2|| : 4.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.938520 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.075328 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.069994 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.075328 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.069994 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.077542 | | 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.072625 | | 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.072625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.194562 Printed all double excitations greater than 0.046319 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 3 4.33219308D-01 1.12002894D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.32159685 2 0.41107036 3 0.43321931 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00112003 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3215972722 8.7511069348 2 0.3583400183 9.7509279153 3 0.4110954182 11.1864753705 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.720496239645996 @@ 2 2 -108.683753493566016 @@ 2 3 -108.630998093686884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2071 % Double Excitation Contribution : 87.7929 % ||T1||/||T2|| : 0.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.093762 | | 6 5 | 1 1 | 31 | | -0.330298 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.703137 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.196154 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.533312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.069877 Printed all double excitations greater than 0.187396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0259 % Double Excitation Contribution : 99.9741 % ||T1||/||T2|| : 0.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.006309 | | 1 2 | 8 1 | 22 | | 0.006732 | | 2 1 | 5 2 | 12 | | 0.009386 | | 4 3 | 1 1 | 28 | | 0.006312 | | 4 3 | 2 1 | 29 | | 0.006732 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.470213 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.470230 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.470230 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.470230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.003220 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1925 % Double Excitation Contribution : 95.8075 % ||T1||/||T2|| : 0.2092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.044886 | | 6 5 | 1 1 | 31 | | -0.192879 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.364394 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.810990 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.285887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.040951 Printed all double excitations greater than 0.195763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.2774045060 7.5485605955 2 0.3370600065 9.1718693375 3 0.3793695332 10.3231701268 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.764689005806815 @@ 2 2 -108.705033505391896 @@ 2 3 -108.662723978600397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6425 % Double Excitation Contribution (+/-): 3.8921 % / 94.4654 % ||T1||/||T2|| : 0.1292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.116947 | | 2 1 | 2 2 | 9 | | -0.035511 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.628078 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.655376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.025632 Printed all double excitations greater than 0.198351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8053 % Double Excitation Contribution (+/-): 22.0003 % / 40.1944 % ||T1||/||T2|| : 0.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.604422 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226129 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.459991 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.478806 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.292956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.122972 Printed all double excitations greater than 0.157727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0115 % Double Excitation Contribution (+/-): 7.7204 % / 57.2682 % ||T1||/||T2|| : 0.7340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.580346 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.248976 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.217646 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.220730 | | 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.357425 | | 5 5 2 1 | 13 10 1 2 | 29 24 | (+) 3875 | 0.161397 | | 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.343378 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.426915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.118341 Printed all double excitations greater than 0.161231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 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 0.3215973457 8.7511089346 2 0.3583400086 9.7509276506 3 0.4110953879 11.1864745459 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.720496166151435 @@ 3 2 -108.683753503294298 @@ 3 3 -108.630998123992526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2071 % Double Excitation Contribution : 87.7929 % ||T1||/||T2|| : 0.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.093762 | | 7 5 | 1 1 | 31 | | 0.330298 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.196154 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.703137 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.533312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.069877 Printed all double excitations greater than 0.187396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0259 % Double Excitation Contribution : 99.9741 % ||T1||/||T2|| : 0.0161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.006308 | | 1 3 | 8 1 | 25 | | -0.006732 | | 3 1 | 5 2 | 12 | | 0.009386 | | 4 2 | 1 1 | 15 | | 0.006313 | | 4 2 | 2 1 | 16 | | 0.006732 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.470234 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.470205 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.470234 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.470232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.003220 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1926 % Double Excitation Contribution : 95.8074 % ||T1||/||T2|| : 0.2092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.044886 | | 7 5 | 1 1 | 31 | | 0.192879 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.364394 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.285888 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.810989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.040951 Printed all double excitations greater than 0.195763 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 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 0.2774045037 7.5485605327 2 0.3370600075 9.1718693653 3 0.3447422383 9.3809134993 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.764689008111915 @@ 3 2 -108.705033504368600 @@ 3 3 -108.697351273567250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6425 % Double Excitation Contribution (+/-): 3.8921 % / 94.4654 % ||T1||/||T2|| : 0.1292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.116947 | | 3 1 | 2 2 | 9 | | -0.035511 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.628078 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.655375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9159 Printed all single excitations greater than 0.025632 Printed all double excitations greater than 0.198351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.8053 % Double Excitation Contribution (+/-): 22.0003 % / 40.1944 % ||T1||/||T2|| : 0.7797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.604422 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.478797 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226138 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.459991 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.292965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.122972 Printed all double excitations greater than 0.157727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2064 % Double Excitation Contribution (+/-): 0.1413 % / 99.6522 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.026887 | | 1 3 | 8 1 | 25 | | -0.009747 | | 3 1 | 5 2 | 12 | | -0.018969 | | 4 2 | 1 1 | 15 | | 0.026883 | | 4 2 | 2 1 | 16 | | 0.009748 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.483655 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.483666 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.483668 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.483657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.009087 Printed all double excitations greater than 0.199793 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 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 0.2767456955 7.5306334497 2 0.3402713109 9.2592533760 3 0.3541662529 9.6373539810 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.765347816312698 @@ 4 2 -108.701822200967783 @@ 4 3 -108.687927258978391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0188 % Double Excitation Contribution : 99.9812 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009701 | | 3 2 | 5 1 | 11 | | 0.009701 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493864 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493864 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493864 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.002744 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4481 % Double Excitation Contribution : 97.5519 % ||T1||/||T2|| : 0.1584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.104403 | | 2 3 | 2 1 | 15 | | -0.033023 | | 3 2 | 1 1 | 7 | | 0.104403 | | 3 2 | 2 1 | 8 | | -0.033023 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.216274 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.467118 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.442726 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.467118 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.442726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.031293 Printed all double excitations greater than 0.197537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.009202 | | 2 3 | 5 1 | 18 | | 0.005013 | | 3 2 | 1 1 | 7 | | 0.009202 | | 3 2 | 5 1 | 11 | | 0.005013 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.477518 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.510074 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.477518 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.510074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.003095 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 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 0.2110040632 5.7417126330 2 0.2725194525 7.4156315274 3 0.3680737319 10.0157957359 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.831089448671577 @@ 4 2 -108.769574059319993 @@ 4 3 -108.674019779963771 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1701 % Double Excitation Contribution (+/-): 0.0648 % / 99.7651 % ||T1||/||T2|| : 0.0413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.026326 | | 2 3 | 5 1 | 18 | | 0.009414 | | 3 2 | 1 1 | 7 | | 0.026326 | | 3 2 | 5 1 | 11 | | 0.009414 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.488068 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486679 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.488068 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.486679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.008249 Printed all double excitations greater than 0.199830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5682 % Double Excitation Contribution (+/-): 0.1449 % / 99.2869 % ||T1||/||T2|| : 0.0756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.051665 | | 3 2 | 1 1 | 7 | | 0.051665 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.491565 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.483183 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491565 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.483183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.015075 Printed all double excitations greater than 0.199431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1699 % Double Excitation Contribution (+/-): 10.6280 % / 84.2022 % ||T1||/||T2|| : 0.2335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.151222 | | 2 3 | 2 1 | 15 | | -0.050494 | | 3 2 | 1 1 | 7 | | -0.151222 | | 3 2 | 2 1 | 8 | | 0.050494 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.275747 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.402648 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.215401 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.407881 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.402648 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.215401 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.407881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.045475 Printed all double excitations greater than 0.194762 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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 0.1799422308 4.8964771792 2 0.2563524630 6.9757053630 3 0.5576785747 15.1752059631 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.862151280998688 @@ 5 2 -108.785741048880212 @@ 5 3 -108.484414937102585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3774 % Double Excitation Contribution : 5.6226 % ||T1||/||T2|| : 4.0970 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 | 29 | | -0.682265 | | 7 3 | 1 1 | 37 | | 0.682265 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.100883 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.100883 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064093 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.194296 Printed all double excitations greater than 0.047424 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7302 % Double Excitation Contribution : 5.2698 % ||T1||/||T2|| : 4.2398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.728154 | | 6 2 | 1 1 | 29 | | -0.444354 | | 7 3 | 1 1 | 37 | | -0.444354 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.075169 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060422 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.060422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.194659 Printed all double excitations greater than 0.045912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9695 % Double Excitation Contribution : 10.0305 % ||T1||/||T2|| : 2.9949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.333466 | | 5 1 | 1 2 | 15 | | 0.583563 | | 5 1 | 2 2 | 16 | | 0.323469 | | 6 2 | 1 1 | 29 | | 0.377718 | | 7 3 | 1 1 | 37 | | 0.377718 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.128120 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.095764 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.095764 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.115617 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.115617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.189705 Printed all double excitations greater than 0.063342 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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 0.0022393071 0.0609346457 2 0.0906113034 2.4656589912 3 0.2302221223 6.2646626239 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.039854204752942 @@ 5 2 -108.951482208425858 @@ 5 3 -108.811871389534375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4488 % Double Excitation Contribution (+/-): 0.1520 % / 0.3992 % ||T1||/||T2|| : 13.4323 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 | 29 | | 0.689374 | | 7 3 | 1 1 | 37 | | 0.689374 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004792 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004370 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004792 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004370 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009514 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006126 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005357 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009514 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006126 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005357 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004990 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003861 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003715 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003213 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006062 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004896 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004127 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003464 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004049 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006360 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004049 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003861 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004896 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004127 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003464 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003413 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003867 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003211 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008140 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004990 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.005601 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008664 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003756 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006360 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003715 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006062 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003213 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004542 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004542 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.002974 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.002974 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008477 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003085 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003316 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003809 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003809 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005948 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011714 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.006699 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004182 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011714 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004182 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003515 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003254 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003094 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003463 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007763 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004910 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006290 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004673 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004397 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012136 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011446 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012136 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007913 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004397 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004636 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008477 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011714 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003463 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003809 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005948 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004182 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003085 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003316 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011714 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006699 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004182 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003254 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003094 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003515 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003809 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012136 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007763 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006290 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004910 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007913 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004397 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011446 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012136 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004673 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004397 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004636 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008140 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005601 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008664 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003756 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003413 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003867 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2998 % Double Excitation Contribution (+/-): 0.0823 % / 0.6179 % ||T1||/||T2|| : 11.9084 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 | 29 | | 0.698441 | | 7 3 | 1 1 | 37 | | -0.698441 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.024242 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.024242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0598 % Double Excitation Contribution (+/-): 0.1381 % / 0.8022 % ||T1||/||T2|| : 10.2643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.962147 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028018 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199058 Printed all double excitations greater than 0.019393 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.1742810813 4.7424294639 2 0.2881923858 7.8421137368 3 0.5384049442 14.6507437985 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.867812430543509 @@ 6 2 -108.753901126033497 @@ 6 3 -108.503688567599525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5010 % Double Excitation Contribution : 5.4990 % ||T1||/||T2|| : 4.1455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.963548 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066885 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.108112 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.059057 | | 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.053053 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6914 % Double Excitation Contribution : 4.3086 % ||T1||/||T2|| : 4.7127 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 | 17 | | 0.963763 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.045522 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.048717 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.058887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6501 % Double Excitation Contribution : 45.3499 % ||T1||/||T2|| : 1.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.714059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.491220 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182729 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.314738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.147851 Printed all double excitations greater than 0.134685 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.1271629585 3.4602801197 2 0.2392381248 6.5100005319 3 0.5548970020 15.0995155196 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.914930553396829 @@ 6 2 -108.802855387038036 @@ 6 3 -108.487196509801336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8805 % Double Excitation Contribution (+/-): 0.1267 % / 0.9928 % ||T1||/||T2|| : 9.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.976999 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024998 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034612 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.1047 % / 0.8574 % ||T1||/||T2|| : 10.1462 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 | 17 | | 0.971055 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022693 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019840 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.021722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8506 % Double Excitation Contribution (+/-): 0.1263 % / 10.0231 % ||T1||/||T2|| : 2.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.928856 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.071253 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.133014 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.080160 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.213824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189579 Printed all double excitations greater than 0.063716 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 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 0.1742810813 4.7424294639 2 0.2881923858 7.8421137368 3 0.5384049442 14.6507437985 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.867812430543523 @@ 7 2 -108.753901126033512 @@ 7 3 -108.503688567599525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5010 % Double Excitation Contribution : 5.4990 % ||T1||/||T2|| : 4.1455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.963548 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066885 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.059057 | | 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.053053 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.108112 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.194423 Printed all double excitations greater than 0.046900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6914 % Double Excitation Contribution : 4.3086 % ||T1||/||T2|| : 4.7127 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 | 20 | | 0.963763 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.045522 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.048717 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.058887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195644 Printed all double excitations greater than 0.041515 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.6501 % Double Excitation Contribution : 45.3499 % ||T1||/||T2|| : 1.0978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.714059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182729 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.491220 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.314738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.147851 Printed all double excitations greater than 0.134685 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 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 0.1271629585 3.4602801197 2 0.2392381248 6.5100005319 3 0.5548970020 15.0995155196 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.914930553396843 @@ 7 2 -108.802855387038051 @@ 7 3 -108.487196509801336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8805 % Double Excitation Contribution (+/-): 0.1267 % / 0.9928 % ||T1||/||T2|| : 9.3981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.976999 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034612 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031280 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0380 % Double Excitation Contribution (+/-): 0.1047 % / 0.8574 % ||T1||/||T2|| : 10.1462 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 | 20 | | 0.971055 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022693 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019840 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.021722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.199036 Printed all double excitations greater than 0.019617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8506 % Double Excitation Contribution (+/-): 0.1263 % / 10.0231 % ||T1||/||T2|| : 2.9754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.928856 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.071253 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.133014 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.080160 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.213824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189579 Printed all double excitations greater than 0.063716 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 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 0.1560343968 4.2459119208 2 0.1799422276 4.8964770916 3 0.7919508053 21.5500776381 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.886059115064910 @@ 8 2 -108.862151284219408 @@ 8 3 -108.250142706557540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1752 % Double Excitation Contribution : 3.8248 % ||T1||/||T2|| : 5.0145 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 | 15 | | -0.688449 | | 7 2 | 1 1 | 7 | | 0.688449 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.049146 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.041532 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.041532 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.049146 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.040854 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.040854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196138 Printed all double excitations greater than 0.039114 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3775 % Double Excitation Contribution : 5.6225 % ||T1||/||T2|| : 4.0970 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 | 15 | | 0.682266 | | 7 2 | 1 1 | 7 | | 0.682266 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.051073 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.055870 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.055870 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.051073 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.064093 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.064093 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.054741 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.054741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.194296 Printed all double excitations greater than 0.047424 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8320 % Double Excitation Contribution : 26.1680 % ||T1||/||T2|| : 1.6797 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 | 16 | | 0.601609 | | 7 2 | 2 1 | 8 | | 0.601618 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.186949 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137820 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137821 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.186947 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.187990 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.187988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.171851 Printed all double excitations greater than 0.102309 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 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 0.0906115449 2.4656655627 2 0.1328862881 3.6160198423 3 0.7181191617 19.5410164185 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.951481966927901 @@ 8 2 -108.909207223725559 @@ 8 3 -108.323974350112920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2998 % Double Excitation Contribution (+/-): 0.0823 % / 0.6179 % ||T1||/||T2|| : 11.9085 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 | 15 | | 0.698441 | | 7 2 | 1 1 | 7 | | 0.698441 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017964 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199299 Printed all double excitations greater than 0.016736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8569 % Double Excitation Contribution (+/-): 0.0959 % / 1.0473 % ||T1||/||T2|| : 9.2994 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 | 15 | | -0.698084 | | 7 2 | 1 1 | 7 | | 0.698084 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.024374 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.024374 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.031378 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.031378 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.022114 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.022114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8702 % Double Excitation Contribution (+/-): 0.8947 % / 95.2351 % ||T1||/||T2|| : 0.2006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.046011 | | 6 3 | 2 1 | 16 | | -0.065612 | | 7 2 | 2 1 | 8 | | -0.065613 | | 8 1 | 1 2 | 4 | | -0.162013 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.661092 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.661091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.039345 Printed all double excitations greater than 0.196092 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 54 Number of t2 amplitudes : 6861 Total number of amplitudes in ccsd : 6915 Iter. 1: Coupled cluster RSTAR energy : -109.0420935118478525 Iter. 1: Coupled cluster CC3 energy : -109.1383912705694854 Iter. 2: Coupled cluster CC3 energy : -109.1022828037156387 Iter. 3: Coupled cluster CC3 energy : -109.1051077605487762 Iter. 4: Coupled cluster CC3 energy : -109.1079475918253792 Iter. 5: Coupled cluster CC3 energy : -109.1094582376981776 Iter. 6: Coupled cluster CC3 energy : -109.1108604879976554 Iter. 7: Coupled cluster CC3 energy : -109.1117113967339520 Iter. 8: Coupled cluster CC3 energy : -109.1118098451335499 Iter. 9: Coupled cluster CC3 energy : -109.1118248949099296 Iter. 10: Coupled cluster CC3 energy : -109.1118166594088876 Iter. 11: Coupled cluster CC3 energy : -109.1118235847313684 Iter. 12: Coupled cluster CC3 energy : -109.1118255980332208 Iter. 13: Coupled cluster CC3 energy : -109.1118284188972893 Iter. 14: Coupled cluster CC3 energy : -109.1118299406770262 Iter. 15: Coupled cluster CC3 energy : -109.1118304612443239 Iter. 16: Coupled cluster CC3 energy : -109.1118306542035015 Iter. 17: Coupled cluster CC3 energy : -109.1118306587706144 CC3 energy converged to within 0.10D-07 is -109.111830658771 Final 2-norm of the CC vector function: 8.15603945D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5143731614 Total RSTAR energy: -109.0420935118 Total CC3 energy: -109.1118306588 +--------------------------------------------+ ! 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: 6915 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.340273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1521767142 4.1409390381 2 0.2303355542 6.2677492630 3 0.2802365511 7.6256244622 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.959653944563385 @@ 1 2 -108.881495104553878 @@ 1 3 -108.831594107650190 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6767 % Double Excitation Contribution : 99.3233 % ||T1||/||T2|| : 0.0825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.052763 | | 2 2 | 2 1 | 28 | | 0.018260 | | 3 3 | 1 1 | 34 | | -0.052763 | | 3 3 | 2 1 | 35 | | 0.018260 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403916 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234379 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403916 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.016453 Printed all double excitations greater than 0.199322 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.010947 | | 3 3 | 5 1 | 38 | | 0.010947 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283740 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567487 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283740 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283743 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567491 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003096 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4983 % Double Excitation Contribution : 98.5017 % ||T1||/||T2|| : 0.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.079910 | | 2 2 | 2 1 | 28 | | 0.028191 | | 3 3 | 1 1 | 34 | | 0.079910 | | 3 3 | 2 1 | 35 | | -0.028191 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.209349 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.209349 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.545575 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.545575 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.200935 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.200936 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.281714 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.281713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.024481 Printed all double excitations greater than 0.198496 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= 0.280237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154344 4.199921 2 0.232317 6.321670 3 0.282760 7.694295 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= 0.282760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154254 4.197453 2 0.232235 6.319448 3 0.282660 7.691577 Converged root to diff. 0.000100 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.829170401551167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6899 % Double Excitation Contribution : 99.3101 % ||T1||/||T2|| : 0.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.053364 | | 2 2 | 2 1 | 28 | | 0.018398 | | 3 3 | 1 1 | 34 | | -0.053364 | | 3 3 | 2 1 | 35 | | 0.018398 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404072 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234204 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404072 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.016612 Printed all double excitations greater than 0.199309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.010955 | | 3 3 | 5 1 | 38 | | 0.010955 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283744 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567484 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283744 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283743 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567484 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003099 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5899 % Double Excitation Contribution : 98.4101 % ||T1||/||T2|| : 0.1271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.082489 | | 2 2 | 2 1 | 28 | | 0.028803 | | 3 3 | 1 1 | 34 | | 0.082489 | | 3 3 | 2 1 | 35 | | -0.028803 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.210819 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.210819 | | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.549936 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.549936 | | 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.198940 | | 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.198939 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.272498 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.272498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.025218 Printed all double excitations greater than 0.198404 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= 0.232235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156021 4.245555 2 0.233836 6.363000 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= 0.233836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.155966 4.244049 2 0.233786 6.361642 Converged root to diff. 0.000050 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.878044605931763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7005 % Double Excitation Contribution : 99.2995 % ||T1||/||T2|| : 0.0840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.053834 | | 2 2 | 2 1 | 28 | | 0.018505 | | 3 3 | 1 1 | 34 | | -0.053834 | | 3 3 | 2 1 | 35 | | 0.018505 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404206 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.234071 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404206 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9322 Printed all single excitations greater than 0.016739 Printed all double excitations greater than 0.199298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 31 | | 0.010960 | | 3 3 | 5 1 | 38 | | 0.010960 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283743 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567484 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283743 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283742 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567483 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.003100 Printed all double excitations greater than 0.199976 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.155966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158533 4.313901 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158449 4.311618 Converged root to diff. 0.000084 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.953381600038611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7162 % Double Excitation Contribution : 99.2838 % ||T1||/||T2|| : 0.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.054513 | | 2 2 | 2 1 | 28 | | 0.018668 | | 3 3 | 1 1 | 34 | | -0.054513 | | 3 3 | 2 1 | 35 | | 0.018668 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.404452 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.233845 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.404452 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.693451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9324 Printed all single excitations greater than 0.016925 Printed all double excitations greater than 0.199283 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13776 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.520524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2827688218 7.6945310527 2 0.3274235546 8.9096481430 3 0.5009684122 13.6320439420 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.829061836967924 @@ 1 2 -108.784407104193221 @@ 1 3 -108.610862246550639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4936 % Double Excitation Contribution (+/-): 0.5681 % / 95.9382 % ||T1||/||T2|| : 0.1903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.177859 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.673553 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.673553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.037383 Printed all double excitations greater than 0.196475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7911 % Double Excitation Contribution (+/-): 62.8618 % / 34.3472 % ||T1||/||T2|| : 0.1694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.149233 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.303593 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.397001 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.303593 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.397001 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.652774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.033413 Printed all double excitations greater than 0.197189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0192 % Double Excitation Contribution (+/-): 7.6965 % / 15.2843 % ||T1||/||T2|| : 1.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 14 | | 0.176022 | | 5 5 | 1 1 | 41 | | 0.827622 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.123494 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.214313 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.123494 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.214313 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.220342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.175521 Printed all double excitations greater than 0.095877 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150237 4.088147 2 0.283722 7.720468 3 0.328562 8.940621 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156998 4.272140 2 0.291397 7.929304 3 0.337671 9.188502 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156665 4.263072 2 0.291020 7.919058 3 0.337228 9.176431 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156681 4.263517 2 0.291038 7.919550 3 0.337249 9.177003 Converged root to diff. -0.000021 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.774581991807793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1870 % Double Excitation Contribution (+/-): 0.0606 % / 99.7524 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.028149 | | 2 2 | 5 1 | 31 | | 0.009222 | | 3 3 | 1 1 | 34 | | 0.028149 | | 3 3 | 5 1 | 38 | | -0.009222 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.008649 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4619 % Double Excitation Contribution (+/-): 0.4591 % / 96.0790 % ||T1||/||T2|| : 0.1894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.176789 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.674067 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.674067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.037212 Printed all double excitations greater than 0.196508 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0263 % Double Excitation Contribution (+/-): 62.8915 % / 34.0822 % ||T1||/||T2|| : 0.1767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | 0.157680 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.303222 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.396634 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.303224 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.396635 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.653633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.034792 Printed all double excitations greater than 0.196950 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= 0.291038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158344 4.308768 2 0.292911 7.970506 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= 0.292911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158278 4.306955 2 0.292836 7.968464 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.818994999078171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1866 % Double Excitation Contribution (+/-): 0.0605 % / 99.7529 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.028104 | | 2 2 | 5 1 | 31 | | 0.009230 | | 3 3 | 1 1 | 34 | | 0.028104 | | 3 3 | 5 1 | 38 | | -0.009230 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.008639 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4550 % Double Excitation Contribution (+/-): 0.4400 % / 96.1050 % ||T1||/||T2|| : 0.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 41 | | -0.176566 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.674152 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.674152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.037175 Printed all double excitations greater than 0.196515 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.158278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162798 4.429951 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162652 4.425998 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162657 4.426125 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.949173556304871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1855 % Double Excitation Contribution (+/-): 0.0602 % / 99.7543 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.027998 | | 2 2 | 5 1 | 31 | | 0.009247 | | 3 3 | 1 1 | 34 | | 0.027998 | | 3 3 | 5 1 | 38 | | -0.009247 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | -0.970944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.008614 Printed all double excitations greater than 0.199814 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.411095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2440810140 6.6417822504 2 0.2890775899 7.8662013665 3 0.3363770141 9.1532841694 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.867749644767713 @@ 2 2 -108.822753068823374 @@ 2 3 -108.775453644693727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5469 % Double Excitation Contribution : 94.4531 % ||T1||/||T2|| : 0.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.073341 | | 6 5 | 1 1 | 31 | | -0.218231 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.723152 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.237363 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.559514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.047104 Printed all double excitations greater than 0.194374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.006397 | | 1 2 | 8 1 | 22 | | 0.005720 | | 2 1 | 5 2 | 12 | | 0.009493 | | 4 3 | 1 1 | 28 | | 0.006397 | | 4 3 | 2 1 | 29 | | 0.005720 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.486063 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.486063 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.486063 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.486063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.003101 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6626 % Double Excitation Contribution : 99.3374 % ||T1||/||T2|| : 0.0817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.034104 | | 6 5 | 1 1 | 31 | | -0.068360 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.434275 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.823565 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.220065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.016280 Printed all double excitations greater than 0.199336 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247832 6.743859 2 0.292640 7.963136 3 0.340054 9.253338 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247657 6.739080 2 0.292470 7.958524 3 0.339880 9.248593 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247666 6.739328 2 0.292478 7.958744 3 0.339888 9.248817 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.771942859300140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7473 % Double Excitation Contribution : 94.2527 % ||T1||/||T2|| : 0.2469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.074680 | | 6 5 | 1 1 | 31 | | -0.222239 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722854 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.236186 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.558652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.047947 Printed all double excitations greater than 0.194168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.006390 | | 1 2 | 8 1 | 22 | | 0.005758 | | 2 1 | 5 2 | 12 | | 0.009494 | | 4 3 | 1 1 | 28 | | 0.006390 | | 4 3 | 2 1 | 29 | | 0.005758 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.485630 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.485630 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485630 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.485630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.003105 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7030 % Double Excitation Contribution : 99.2970 % ||T1||/||T2|| : 0.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.034501 | | 6 5 | 1 1 | 31 | | -0.070859 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.431893 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.823849 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.221888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.016770 Printed all double excitations greater than 0.199296 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= 0.292478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249906 6.800287 2 0.294615 8.016880 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= 0.294615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249808 6.797632 2 0.294520 8.014304 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.817310405336357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8690 % Double Excitation Contribution : 94.1310 % ||T1||/||T2|| : 0.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.075466 | | 6 5 | 1 1 | 31 | | -0.224640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722651 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.235512 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.558117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.048452 Printed all double excitations greater than 0.194042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | 0.006395 | | 1 2 | 8 1 | 22 | | 0.005781 | | 2 1 | 5 2 | 12 | | 0.009497 | | 4 3 | 1 1 | 28 | | 0.006395 | | 4 3 | 2 1 | 29 | | 0.005781 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.485377 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.485377 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485377 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.485377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.003109 Printed all double excitations greater than 0.199976 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251837 6.852843 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251749 6.850428 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.860082043143109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9773 % Double Excitation Contribution : 94.0227 % ||T1||/||T2|| : 0.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | -0.076166 | | 6 5 | 1 1 | 31 | | -0.226753 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.722508 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.234906 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.557593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.048897 Printed all double excitations greater than 0.193931 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.379370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1965326201 5.3479246357 2 0.2582044743 7.0261011551 3 0.2774900767 7.5508890922 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.915298038656942 @@ 2 2 -108.853626184465298 @@ 2 3 -108.834340582047119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7578 % Double Excitation Contribution (+/-): 2.6181 % / 95.6241 % ||T1||/||T2|| : 0.1338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.098672 | | 2 1 | 2 2 | 9 | | -0.035289 | | 6 5 | 1 1 | 31 | | -0.075004 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644020 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.220090 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.658193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.026516 Printed all double excitations greater than 0.198234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.9780 % Double Excitation Contribution (+/-): 34.1562 % / 54.8658 % ||T1||/||T2|| : 0.3512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.323903 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.225717 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.573903 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.591683 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.346698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.066266 Printed all double excitations greater than 0.188703 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1538 % Double Excitation Contribution (+/-): 0.1309 % / 99.7153 % ||T1||/||T2|| : 0.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | -0.021897 | | 1 2 | 8 1 | 22 | | -0.009236 | | 2 1 | 5 2 | 12 | | 0.018795 | | 4 3 | 1 1 | 28 | | -0.021896 | | 4 3 | 2 1 | 29 | | -0.009236 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489910 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489904 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.489916 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.489908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.007844 Printed all double excitations greater than 0.199846 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= 0.277490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201501 5.483131 2 0.263973 7.183062 3 0.282465 7.686253 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= 0.282465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201270 5.476834 2 0.263711 7.175934 3 0.282234 7.679974 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= 0.282234 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201281 5.477127 2 0.263722 7.176232 3 0.282245 7.680266 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.829586058074284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6949 % Double Excitation Contribution (+/-): 2.6545 % / 95.6506 % ||T1||/||T2|| : 0.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.100622 | | 2 1 | 2 2 | 9 | | -0.035336 | | 6 5 | 1 1 | 31 | | -0.067697 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644117 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219864 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.026037 Printed all double excitations greater than 0.198298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6127 % Double Excitation Contribution (+/-): 33.8426 % / 54.5447 % ||T1||/||T2|| : 0.3625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.333116 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226495 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.571294 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.589503 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.345237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.068155 Printed all double excitations greater than 0.188029 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1557 % Double Excitation Contribution (+/-): 0.1305 % / 99.7138 % ||T1||/||T2|| : 0.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 17 | | -0.022088 | | 1 2 | 8 1 | 22 | | -0.009262 | | 2 1 | 5 2 | 12 | | 0.018816 | | 4 3 | 1 1 | 28 | | -0.022087 | | 4 3 | 2 1 | 29 | | -0.009262 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489725 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489726 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.489728 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.489726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.007893 Printed all double excitations greater than 0.199844 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= 0.263722 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202135 5.500361 2 0.264704 7.202964 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= 0.264704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202089 5.499133 2 0.264658 7.201718 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.847172397195962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6871 % Double Excitation Contribution (+/-): 2.6612 % / 95.6517 % ||T1||/||T2|| : 0.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.100986 | | 2 1 | 2 2 | 9 | | -0.035347 | | 6 5 | 1 1 | 31 | | -0.066538 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644123 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219849 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.025978 Printed all double excitations greater than 0.198306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7182 % Double Excitation Contribution (+/-): 33.7908 % / 54.4910 % ||T1||/||T2|| : 0.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 31 | | -0.334617 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.226601 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.570860 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.589141 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.345030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.068464 Printed all double excitations greater than 0.187917 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204872 5.574864 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204752 5.571582 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204757 5.571724 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.907073548820847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6591 % Double Excitation Contribution (+/-): 2.6782 % / 95.6627 % ||T1||/||T2|| : 0.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 8 | | 0.102029 | | 2 1 | 2 2 | 9 | | -0.035376 | | 6 5 | 1 1 | 31 | | -0.062610 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644189 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.219714 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.657039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.025761 Printed all double excitations greater than 0.198334 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.411095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2440810154 6.6417822880 2 0.2890775915 7.8662014075 3 0.3363770156 9.1532842112 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.867749643386233 @@ 3 2 -108.822753067318956 @@ 3 3 -108.775453643158627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5469 % Double Excitation Contribution : 94.4531 % ||T1||/||T2|| : 0.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.073341 | | 7 5 | 1 1 | 31 | | 0.218231 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.237363 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.723152 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.559514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.047104 Printed all double excitations greater than 0.194374 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.006397 | | 1 3 | 8 1 | 25 | | -0.005720 | | 3 1 | 5 2 | 12 | | 0.009493 | | 4 2 | 1 1 | 15 | | 0.006397 | | 4 2 | 2 1 | 16 | | 0.005720 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.486063 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.486063 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.486063 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.486063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.003101 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6626 % Double Excitation Contribution : 99.3374 % ||T1||/||T2|| : 0.0817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.034104 | | 7 5 | 1 1 | 31 | | 0.068360 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.434275 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.220065 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.823565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.016280 Printed all double excitations greater than 0.199336 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247832 6.743859 2 0.292640 7.963136 3 0.340054 9.253338 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247657 6.739080 2 0.292470 7.958524 3 0.339880 9.248593 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247666 6.739328 2 0.292478 7.958744 3 0.339888 9.248817 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.771942859304175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7473 % Double Excitation Contribution : 94.2527 % ||T1||/||T2|| : 0.2469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.074680 | | 7 5 | 1 1 | 31 | | 0.222239 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.236186 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722854 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.047947 Printed all double excitations greater than 0.194168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0241 % Double Excitation Contribution : 99.9759 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.006390 | | 1 3 | 8 1 | 25 | | -0.005758 | | 3 1 | 5 2 | 12 | | 0.009494 | | 4 2 | 1 1 | 15 | | 0.006390 | | 4 2 | 2 1 | 16 | | 0.005758 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485630 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485630 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485630 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.003105 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7030 % Double Excitation Contribution : 99.2970 % ||T1||/||T2|| : 0.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.034501 | | 7 5 | 1 1 | 31 | | 0.070859 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.431893 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.221888 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.823849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.016770 Printed all double excitations greater than 0.199296 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= 0.292478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249906 6.800287 2 0.294615 8.016880 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= 0.294615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249808 6.797632 2 0.294520 8.014304 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.817310405336315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8690 % Double Excitation Contribution : 94.1310 % ||T1||/||T2|| : 0.2497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.075466 | | 7 5 | 1 1 | 31 | | 0.224640 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.235512 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722651 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.558117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.048452 Printed all double excitations greater than 0.194042 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0242 % Double Excitation Contribution : 99.9758 % ||T1||/||T2|| : 0.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.006395 | | 1 3 | 8 1 | 25 | | -0.005781 | | 3 1 | 5 2 | 12 | | 0.009497 | | 4 2 | 1 1 | 15 | | 0.006395 | | 4 2 | 2 1 | 16 | | 0.005781 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.485377 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.485377 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.485377 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.485377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.003109 Printed all double excitations greater than 0.199976 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251837 6.852843 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.251837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.251749 6.850428 Converged root to diff. 0.000089 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.860082043143109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9773 % Double Excitation Contribution : 94.0227 % ||T1||/||T2|| : 0.2521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.076166 | | 7 5 | 1 1 | 31 | | 0.226753 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.234906 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.722508 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.557593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.048897 Printed all double excitations greater than 0.193931 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12450 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.344742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1982799898 5.3954729833 2 0.2602371515 7.0814131152 3 0.2792388135 7.5984746398 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.913550668981713 @@ 3 2 -108.851593507268504 @@ 3 3 -108.832591845295866 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7334 % Double Excitation Contribution (+/-): 2.6323 % / 95.6343 % ||T1||/||T2|| : 0.1328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.099406 | | 3 1 | 2 2 | 9 | | -0.035312 | | 7 5 | 1 1 | 31 | | -0.072296 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644072 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.220012 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.026332 Printed all double excitations greater than 0.198259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2025 % Double Excitation Contribution (+/-): 34.0468 % / 54.7508 % ||T1||/||T2|| : 0.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.327186 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.590895 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226033 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.572996 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.346192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.066940 Printed all double excitations greater than 0.188465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.5985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1545 % Double Excitation Contribution (+/-): 0.1307 % / 99.7147 % ||T1||/||T2|| : 0.0393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.021969 | | 1 3 | 8 1 | 25 | | -0.009245 | | 3 1 | 5 2 | 12 | | -0.018801 | | 4 2 | 1 1 | 15 | | 0.021969 | | 4 2 | 2 1 | 16 | | 0.009245 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489845 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489845 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.489845 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.489845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.007863 Printed all double excitations greater than 0.199845 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= 0.279239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201420 5.480911 2 0.263879 7.180503 3 0.282383 7.684045 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= 0.282383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201273 5.476910 2 0.263711 7.175953 3 0.282237 7.680073 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= 0.282237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201280 5.477096 2 0.263718 7.176142 3 0.282244 7.680258 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.829586366413480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6944 % Double Excitation Contribution (+/-): 2.6557 % / 95.6499 % ||T1||/||T2|| : 0.1313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.100626 | | 3 1 | 2 2 | 9 | | -0.035326 | | 7 5 | 1 1 | 31 | | -0.067661 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644124 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219850 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.026034 Printed all double excitations greater than 0.198298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.6117 % Double Excitation Contribution (+/-): 33.8439 % / 54.5444 % ||T1||/||T2|| : 0.3625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.333103 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.589514 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226455 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.571305 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.068152 Printed all double excitations greater than 0.188030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1558 % Double Excitation Contribution (+/-): 0.1305 % / 99.7138 % ||T1||/||T2|| : 0.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 20 | | -0.022091 | | 1 3 | 8 1 | 25 | | -0.009262 | | 3 1 | 5 2 | 12 | | -0.018815 | | 4 2 | 1 1 | 15 | | 0.022091 | | 4 2 | 2 1 | 16 | | 0.009262 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.489729 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489729 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.489729 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.489729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.007893 Printed all double excitations greater than 0.199844 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= 0.263718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202135 5.500365 2 0.264704 7.202972 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= 0.264704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202089 5.499133 2 0.264658 7.201721 Converged root to diff. 0.000046 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.847172291940907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6871 % Double Excitation Contribution (+/-): 2.6612 % / 95.6517 % ||T1||/||T2|| : 0.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.100986 | | 3 1 | 2 2 | 9 | | -0.035346 | | 7 5 | 1 1 | 31 | | -0.066538 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644120 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219849 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.025978 Printed all double excitations greater than 0.198306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7186 % Double Excitation Contribution (+/-): 33.7905 % / 54.4909 % ||T1||/||T2|| : 0.3643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 31 | | 0.334622 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.589143 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.226600 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.570858 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.345025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.068465 Printed all double excitations greater than 0.187916 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204872 5.574864 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204752 5.571582 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204757 5.571724 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.907073550071104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6591 % Double Excitation Contribution (+/-): 2.6782 % / 95.6627 % ||T1||/||T2|| : 0.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 8 | | 0.102029 | | 3 1 | 2 2 | 9 | | -0.035376 | | 7 5 | 1 1 | 31 | | -0.062610 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.644189 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | 0.219714 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.657039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.025761 Printed all double excitations greater than 0.198334 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5734 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.354166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2298641384 6.2549213851 2 0.2796324588 7.6091862730 3 0.2945972447 8.0163988124 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.881966520405967 @@ 4 2 -108.832198200005919 @@ 4 3 -108.817233414081869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009518 | | 3 2 | 5 1 | 11 | | 0.009518 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493482 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493482 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493482 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.002692 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7997 % Double Excitation Contribution : 99.2003 % ||T1||/||T2|| : 0.0898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.058351 | | 2 3 | 2 1 | 15 | | -0.020639 | | 3 2 | 1 1 | 7 | | 0.058351 | | 3 2 | 2 1 | 8 | | -0.020639 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.296500 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.609686 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.609686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 Printed all single excitations greater than 0.017886 Printed all double excitations greater than 0.199199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4710 % Double Excitation Contribution : 99.5290 % ||T1||/||T2|| : 0.0688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.045582 | | 2 3 | 2 1 | 15 | | -0.014897 | | 3 2 | 1 1 | 7 | | 0.045582 | | 3 2 | 2 1 | 8 | | -0.014897 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.644885 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.238007 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.644885 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.238007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.013725 Printed all double excitations greater than 0.199528 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231852 6.309004 2 0.282172 7.678281 3 0.296802 8.076393 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.231779 6.307037 2 0.282082 7.675848 3 0.296722 8.074204 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.815109127330629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009525 | | 3 2 | 5 1 | 11 | | 0.009525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493480 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493480 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493480 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.002694 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8493 % Double Excitation Contribution : 99.1507 % ||T1||/||T2|| : 0.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.060261 | | 2 3 | 2 1 | 15 | | -0.021093 | | 3 2 | 1 1 | 7 | | 0.060261 | | 3 2 | 2 1 | 8 | | -0.021093 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293697 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.201540 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.606680 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.201540 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.606680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.018432 Printed all double excitations greater than 0.199149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4621 % Double Excitation Contribution : 99.5379 % ||T1||/||T2|| : 0.0681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.045187 | | 2 3 | 2 1 | 15 | | -0.014661 | | 3 2 | 1 1 | 7 | | 0.045187 | | 3 2 | 2 1 | 8 | | -0.014661 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.641866 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.247713 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.641866 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.247713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.013596 Printed all double excitations greater than 0.199537 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232257 6.320048 2 0.282683 7.692183 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.232238 6.319518 2 0.282658 7.691524 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.829172330128287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0181 % Double Excitation Contribution : 99.9819 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009524 | | 3 2 | 5 1 | 11 | | 0.009524 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493479 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493479 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493479 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.002694 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8620 % Double Excitation Contribution : 99.1380 % ||T1||/||T2|| : 0.0932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.060738 | | 2 3 | 2 1 | 15 | | -0.021209 | | 3 2 | 1 1 | 7 | | 0.060738 | | 3 2 | 2 1 | 8 | | -0.021209 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293092 | | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.204092 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.605849 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.204092 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.605849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.018569 Printed all double excitations greater than 0.199136 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.232238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233836 6.362995 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.233836 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.233786 6.361636 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.878044813482688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0182 % Double Excitation Contribution : 99.9818 % ||T1||/||T2|| : 0.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 18 | | -0.009531 | | 3 2 | 5 1 | 11 | | 0.009531 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493478 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493478 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493478 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002696 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11445 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.368074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1555358124 4.2323447500 2 0.2082346649 5.6663534716 3 0.3129847222 8.5167475268 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.956294846355391 @@ 4 2 -108.903595993900183 @@ 4 3 -108.798845936599506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1875 % Double Excitation Contribution (+/-): 0.0607 % / 99.7518 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028194 | | 2 3 | 5 1 | 18 | | 0.009220 | | 3 2 | 1 1 | 7 | | 0.028194 | | 3 2 | 5 1 | 11 | | 0.009220 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481219 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489656 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481219 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.008661 Printed all double excitations greater than 0.199812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5185 % Double Excitation Contribution (+/-): 0.2023 % / 99.2792 % ||T1||/||T2|| : 0.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.049487 | | 3 2 | 1 1 | 7 | | 0.049487 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.459941 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504895 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.459941 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.014401 Printed all double excitations greater than 0.199481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9446 % Double Excitation Contribution (+/-): 11.4644 % / 86.5910 % ||T1||/||T2|| : 0.1408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.090805 | | 2 3 | 2 1 | 15 | | -0.035022 | | 3 2 | 1 1 | 7 | | -0.090805 | | 3 2 | 2 1 | 8 | | 0.035022 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.377756 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425682 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.226617 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.350479 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425682 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.226617 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.350479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9340 Printed all single excitations greater than 0.027890 Printed all double excitations greater than 0.198046 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157562 4.287493 2 0.210597 5.730636 3 0.315351 8.581140 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157477 4.285160 2 0.210499 5.727965 3 0.315252 8.578450 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.796578419458442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1869 % Double Excitation Contribution (+/-): 0.0606 % / 99.7525 % ||T1||/||T2|| : 0.0433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028129 | | 2 3 | 5 1 | 18 | | 0.009228 | | 3 2 | 1 1 | 7 | | 0.028129 | | 3 2 | 5 1 | 11 | | 0.009228 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481291 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489600 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481291 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.008646 Printed all double excitations greater than 0.199813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5185 % Double Excitation Contribution (+/-): 0.1981 % / 99.2834 % ||T1||/||T2|| : 0.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.049479 | | 3 2 | 1 1 | 7 | | 0.049479 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.460994 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504156 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.460994 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.014401 Printed all double excitations greater than 0.199481 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0332 % Double Excitation Contribution (+/-): 11.4599 % / 86.5069 % ||T1||/||T2|| : 0.1441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.093038 | | 2 3 | 2 1 | 15 | | -0.035430 | | 3 2 | 1 1 | 7 | | -0.093038 | | 3 2 | 2 1 | 8 | | 0.035430 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.373505 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425039 | | 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.226517 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.352801 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425039 | | 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.226517 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.352801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.028518 Printed all double excitations greater than 0.197956 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161100 4.383752 2 0.214693 5.842089 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160960 4.379937 2 0.214533 5.837739 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160965 4.380082 2 0.214539 5.837905 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.897291585378710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1859 % Double Excitation Contribution (+/-): 0.0603 % / 99.7538 % ||T1||/||T2|| : 0.0432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.028038 | | 2 3 | 5 1 | 18 | | 0.009241 | | 3 2 | 1 1 | 7 | | 0.028038 | | 3 2 | 5 1 | 11 | | 0.009241 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481609 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489322 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481609 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.008624 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5190 % Double Excitation Contribution (+/-): 0.1909 % / 99.2901 % ||T1||/||T2|| : 0.0722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.049490 | | 3 2 | 1 1 | 7 | | 0.049490 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.462889 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502809 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.462889 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.014408 Printed all double excitations greater than 0.199480 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162712 4.427630 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162656 4.426100 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.949174479842142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1855 % Double Excitation Contribution (+/-): 0.0603 % / 99.7542 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.027997 | | 2 3 | 5 1 | 18 | | 0.009247 | | 3 2 | 1 1 | 7 | | 0.027997 | | 3 2 | 5 1 | 11 | | 0.009247 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.481680 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.489259 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.481680 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.489259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.008614 Printed all double excitations greater than 0.199814 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6750 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= 0.557679 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0087218740 0.2373342651 2 0.0895343282 2.4363530045 3 0.3493248591 9.5056129554 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.103108784745487 @@ 5 2 -109.022296330576197 @@ 5 3 -108.762505799659138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6082 % Double Excitation Contribution : 3.3918 % ||T1||/||T2|| : 5.3369 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 | 29 | | -0.678732 | | 7 3 | 1 1 | 37 | | -0.678732 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.043738 | | 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.043738 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.059523 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.059523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.196579 Printed all double excitations greater than 0.036834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6980 % Double Excitation Contribution : 3.3020 % ||T1||/||T2|| : 5.4115 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 | 29 | | -0.694347 | | 7 3 | 1 1 | 37 | | 0.694347 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074517 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196670 Printed all double excitations greater than 0.036343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8906 % Double Excitation Contribution : 7.1094 % ||T1||/||T2|| : 3.6147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.932240 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.057459 | | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.111720 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054439 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.061610 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.061610 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054439 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.068275 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.068275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.192760 Printed all double excitations greater than 0.053327 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= 0.349325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.102057 2.777107 2 0.117342 3.193050 3 0.378103 10.288716 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= 0.378103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.092618 2.520258 2 0.114231 3.108376 3 0.374422 10.188536 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= 0.374422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093873 2.554402 2 0.114640 3.119506 3 0.374898 10.201486 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= 0.374898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093724 2.550365 2 0.114589 3.118120 3 0.374843 10.199994 Converged root to diff. 0.000055 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.736987747596359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7228 % Double Excitation Contribution : 3.2772 % ||T1||/||T2|| : 5.4326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.287492 | | 6 2 | 1 1 | 29 | | -0.657411 | | 7 3 | 1 1 | 37 | | -0.657411 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061811 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196695 Printed all double excitations greater than 0.036206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5029 % Double Excitation Contribution : 3.4971 % ||T1||/||T2|| : 5.2531 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 | 29 | | -0.693348 | | 7 3 | 1 1 | 37 | | 0.693348 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074367 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5565 % Double Excitation Contribution : 7.4435 % ||T1||/||T2|| : 3.5263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.906936 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.116717 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.058919 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.060293 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.060293 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.058919 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.074329 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.074329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.192413 Printed all double excitations greater than 0.054566 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= 0.114589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137309 3.736359 2 0.156033 4.245887 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= 0.156033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134347 3.655770 2 0.148760 4.047975 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= 0.148760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134882 3.670321 2 0.150090 4.084158 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= 0.150090 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134786 3.667701 2 0.149849 4.077598 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= 0.149849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134803 3.668164 2 0.149887 4.078637 Converged root to diff. -0.000038 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.961943485754531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2843 % Double Excitation Contribution : 3.7157 % ||T1||/||T2|| : 5.0905 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 | 29 | | -0.692260 | | 7 3 | 1 1 | 37 | | 0.692260 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.039612 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.039612 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073903 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196249 Printed all double excitations greater than 0.038552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5541 % Double Excitation Contribution : 3.4459 % ||T1||/||T2|| : 5.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.405881 | | 6 2 | 1 1 | 29 | | -0.624746 | | 7 3 | 1 1 | 37 | | -0.624746 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.041039 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037953 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037953 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061560 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037126 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135889 3.697736 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135814 3.695698 Converged root to diff. 0.000075 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.976016234360515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2710 % Double Excitation Contribution : 3.7290 % ||T1||/||T2|| : 5.0810 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 | 29 | | -0.692195 | | 7 3 | 1 1 | 37 | | 0.692195 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.040226 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.040226 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073869 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038621 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13443 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= 0.230222 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0175467328 0.4774708891 2 0.0704527608 1.9171171439 3 0.2177273842 5.9246635052 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.094283925925879 @@ 5 2 -109.041377897928442 @@ 5 3 -108.894103274545486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3699 % Double Excitation Contribution (+/-): 0.1431 % / 0.4869 % ||T1||/||T2|| : 12.5583 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 | 29 | | 0.693622 | | 7 3 | 1 1 | 37 | | 0.693622 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004576 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004850 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004576 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004850 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009322 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006123 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005538 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009322 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006123 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005538 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009678 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006126 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004028 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003938 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003244 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006210 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005252 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004504 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003618 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010909 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004028 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005252 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004504 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003618 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003664 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004498 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003615 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009678 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003731 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009360 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004308 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010909 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003938 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006210 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006126 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003244 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004371 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004371 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008907 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003425 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003768 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003986 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003986 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006074 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012730 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007183 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004331 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012730 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004331 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003738 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003767 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003608 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003825 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003275 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007324 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005118 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006368 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004852 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004540 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013143 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014154 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003501 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013143 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008309 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004540 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004933 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008907 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012730 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003825 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003275 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003986 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006074 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004331 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003425 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003768 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012730 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007183 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004331 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003767 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003608 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003738 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003986 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013143 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007324 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006368 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005118 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008309 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004540 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014154 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013143 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004852 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004540 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003501 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004933 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003731 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009360 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004308 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003664 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004498 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.003175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4020 % Double Excitation Contribution (+/-): 0.0963 % / 0.5017 % ||T1||/||T2|| : 12.8927 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 | 29 | | 0.701312 | | 7 3 | 1 1 | 37 | | -0.701312 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004205 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003096 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004205 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003096 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008391 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005190 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005933 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008391 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005190 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005933 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007799 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006151 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005805 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003937 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012782 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005100 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003980 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003126 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004799 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005221 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004264 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005306 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003256 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008957 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005186 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004197 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003937 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004264 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005306 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003256 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004799 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005186 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004197 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006124 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007799 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006151 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012782 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005100 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008957 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003980 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005221 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005805 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003126 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003891 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003891 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003122 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003122 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007757 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003423 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003530 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004736 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012506 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007059 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004313 | | 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003128 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004011 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003804 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003686 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003670 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003763 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003383 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003293 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005364 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004093 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004786 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004508 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012818 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004161 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006890 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013048 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003263 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003477 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004182 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003963 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004730 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007757 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003670 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004736 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003423 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003530 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012506 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007059 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004313 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003686 | | 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003128 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004011 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003804 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003477 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004182 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003963 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003763 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005364 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003383 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003293 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004093 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004161 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004508 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006890 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013048 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012818 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004786 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003263 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004730 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006009 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006501 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008446 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004875 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005866 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007217 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003636 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006009 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006501 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006124 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008446 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003636 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004875 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005866 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0531 % Double Excitation Contribution (+/-): 0.1333 % / 0.8136 % ||T1||/||T2|| : 10.2276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.966670 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026107 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019462 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= 0.217727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.017597 0.478851 2 0.071114 1.935114 3 0.218050 5.933432 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= 0.218050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.017597 0.478828 2 0.071098 1.934669 3 0.218042 5.933213 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.893789096768586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3702 % Double Excitation Contribution (+/-): 0.1430 % / 0.4868 % ||T1||/||T2|| : 12.5614 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 | 29 | | 0.693569 | | 7 3 | 1 1 | 37 | | 0.693569 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004580 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004852 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004580 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004852 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009336 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006134 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005537 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009336 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006134 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005537 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009668 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006108 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004028 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003935 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003244 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006213 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005250 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004499 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003618 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010901 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004028 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005250 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004499 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003618 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003662 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004493 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003613 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009668 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003727 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009347 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004304 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010901 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003935 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006213 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006108 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003244 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004373 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004373 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008908 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003421 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003765 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003989 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003989 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006077 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012726 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007183 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004330 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012726 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004330 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003737 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003766 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003607 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003824 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003273 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007317 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005117 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006364 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004851 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004539 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013140 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014156 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003501 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013140 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008306 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004539 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004933 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008908 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012726 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003824 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003273 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003989 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006077 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004330 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003421 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003765 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012726 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007183 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004330 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003766 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003607 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003737 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003989 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013140 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007317 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006364 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005117 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008306 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004539 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014156 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013140 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004851 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004539 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003501 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004933 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003727 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009347 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004304 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003662 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004493 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199369 Printed all double excitations greater than 0.003174 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4016 % Double Excitation Contribution (+/-): 0.0961 % / 0.5023 % ||T1||/||T2|| : 12.8880 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 | 29 | | 0.701296 | | 7 3 | 1 1 | 37 | | -0.701296 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004211 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003094 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004211 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003094 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008419 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005202 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005938 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008419 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005202 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005938 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007929 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006211 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005768 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003937 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012783 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005099 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003979 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003126 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004798 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005222 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004262 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005305 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003256 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008945 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005183 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004195 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003937 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004262 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005305 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003256 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004798 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005183 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004195 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006095 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007929 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006211 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012783 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005099 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008945 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003979 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005222 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005768 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003126 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003894 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003894 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003122 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003122 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007759 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003423 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003531 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004737 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012506 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007060 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004314 | | 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003125 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004012 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003805 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003683 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003673 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003776 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003383 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003294 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005372 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004093 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004788 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004508 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012818 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004165 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006848 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013042 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003262 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003477 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004183 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003962 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004731 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007759 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003673 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004737 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003423 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003531 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012506 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007060 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004314 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003683 | | 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003125 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004012 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003805 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003477 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004183 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003962 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003776 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005372 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003383 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003294 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004093 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004165 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004508 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006848 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013042 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012818 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004788 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003262 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004731 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006010 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006502 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008443 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004874 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005867 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007218 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003633 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006010 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006502 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006095 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008443 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003633 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004874 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005867 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0529 % Double Excitation Contribution (+/-): 0.1333 % / 0.8138 % ||T1||/||T2|| : 10.2269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 15 | | 0.966612 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026125 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019464 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= 0.071098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018144 0.493713 2 0.077901 2.119781 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= 0.077901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018112 0.492848 2 0.077626 2.112321 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= 0.077626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018113 0.492868 2 0.077637 2.112623 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.034193194503857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3739 % Double Excitation Contribution (+/-): 0.1416 % / 0.4845 % ||T1||/||T2|| : 12.5983 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 | 29 | | 0.692990 | | 7 3 | 1 1 | 37 | | 0.692990 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004631 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004875 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004631 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004875 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009469 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006203 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005534 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009469 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006203 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005534 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009620 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005850 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004021 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003916 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003245 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006239 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005230 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004442 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003623 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010856 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004021 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005230 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004442 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003623 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003649 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004462 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003604 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009620 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003688 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009231 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004272 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010856 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003916 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006239 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005850 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003245 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004405 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004405 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008925 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003392 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003741 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004008 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004008 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006114 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012687 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007162 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004323 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012687 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004323 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003720 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003745 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003575 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003806 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003234 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007241 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005103 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006323 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004843 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004533 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013103 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014023 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003474 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013103 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008279 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004533 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004928 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008925 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012687 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003806 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003234 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004008 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006114 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004323 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003392 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003741 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012687 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007162 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004323 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003745 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003575 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003720 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004008 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013103 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007241 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006323 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005103 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008279 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004533 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014023 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013103 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004843 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004533 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003474 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004928 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003688 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009231 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004272 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003649 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004462 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.003165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3969 % Double Excitation Contribution (+/-): 0.0940 % / 0.5091 % ||T1||/||T2|| : 12.8373 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 | 29 | | 0.701126 | | 7 3 | 1 1 | 37 | | -0.701126 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004280 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004280 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008686 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005320 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005989 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008686 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005320 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005989 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009200 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.006790 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005333 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003933 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012807 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005083 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003972 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003132 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004785 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005232 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004243 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005290 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003254 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008843 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005172 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004180 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003933 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004243 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005290 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003254 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004785 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005172 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004180 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005788 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009200 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006790 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012807 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005083 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008843 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003972 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005232 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005333 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003132 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003923 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003923 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003123 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003123 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007775 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003428 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003530 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004742 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012499 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007065 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004316 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004020 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003805 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003652 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003701 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003881 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003385 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003297 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005443 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004094 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004796 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004510 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012806 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004209 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006378 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013062 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003267 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003483 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004186 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003950 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004741 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007775 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003701 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004742 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003428 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003530 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012499 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007065 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004316 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003652 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004020 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003805 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003483 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004186 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003950 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003881 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005443 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003385 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003297 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004094 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004209 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004510 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006378 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013062 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012806 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004796 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003267 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004741 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006015 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006506 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008416 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004863 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005868 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007218 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003609 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006015 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006506 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005788 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008416 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003609 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004863 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005868 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003106 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.018113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018321 0.498529 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.018321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.018320 0.498514 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.093510609921864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3754 % Double Excitation Contribution (+/-): 0.1410 % / 0.4836 % ||T1||/||T2|| : 12.6134 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 | 29 | | 0.692787 | | 7 3 | 1 1 | 37 | | 0.692787 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004649 | | 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004879 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004649 | | 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004879 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009516 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006226 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005535 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009516 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006226 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005535 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009599 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005754 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004018 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003909 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003245 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006246 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005221 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004424 | | 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003624 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010836 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004018 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005221 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004424 | | 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003624 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003644 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004450 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003599 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009599 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003675 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009186 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004260 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010836 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003909 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006246 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005754 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003245 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004416 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004416 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008929 | | 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003381 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003731 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004014 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004014 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006124 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012672 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007154 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004320 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012672 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004320 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003714 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003737 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003563 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003800 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003220 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007211 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005094 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006308 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004840 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004531 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013089 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013969 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003464 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013089 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008269 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004531 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004926 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008929 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012672 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003800 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003220 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004014 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006124 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004320 | | 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003381 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003731 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012672 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007154 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004320 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003737 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003563 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003714 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004014 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013089 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007211 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006308 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005094 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008269 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004531 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013969 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013089 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004840 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004531 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003464 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004926 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003675 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009186 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004260 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003644 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004450 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.003161 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.538405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233660192 3.3569601470 2 0.2342347853 6.3738527378 3 0.4719939479 12.8436086615 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.988464639565450 @@ 6 2 -108.877595873484708 @@ 6 3 -108.639836710855960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1133 % Double Excitation Contribution : 3.8867 % ||T1||/||T2|| : 4.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.976472 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064734 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.073058 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041803 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.040934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3260 % Double Excitation Contribution : 3.6740 % ||T1||/||T2|| : 5.1204 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 | 17 | | 0.972910 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055450 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.056780 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.046619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1459 % Double Excitation Contribution : 64.8541 % ||T1||/||T2|| : 0.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.574509 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602463 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.250040 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.167180 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.374387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.118568 Printed all double excitations greater than 0.161064 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129701 3.529348 2 0.240082 6.532958 3 0.476138 12.956378 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129337 3.519442 2 0.239740 6.523669 3 0.475895 12.949756 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129357 3.519994 2 0.239759 6.524188 3 0.475912 12.950230 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.635918456586680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9688 % Double Excitation Contribution : 4.0312 % ||T1||/||T2|| : 4.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.975658 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065624 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.077387 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041377 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2973 % Double Excitation Contribution : 3.7027 % ||T1||/||T2|| : 5.0998 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 | 17 | | 0.972584 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055144 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.056981 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.046228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0639 % Double Excitation Contribution : 63.9361 % ||T1||/||T2|| : 0.7510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.581655 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597591 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.245457 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.165601 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.374110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.120106 Printed all double excitations greater than 0.159920 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= 0.239759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145493 3.959062 2 0.255415 6.950198 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= 0.255415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144646 3.936008 2 0.254568 6.927158 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= 0.254568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144690 3.937210 2 0.254613 6.928363 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.857218003527819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5824 % Double Excitation Contribution : 4.4176 % ||T1||/||T2|| : 4.6515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.973403 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067657 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087900 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.045109 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.045596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2181 % Double Excitation Contribution : 3.7819 % ||T1||/||T2|| : 5.0440 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 | 17 | | 0.971614 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054171 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.057175 | | 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.045054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196182 Printed all double excitations greater than 0.038894 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150156 4.085940 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149906 4.079154 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149917 4.079451 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.961913600824374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4498 % Double Excitation Contribution : 4.5502 % ||T1||/||T2|| : 4.5801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.972589 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068238 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091227 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.047188 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.046720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042663 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.554897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0886361890 2.4119133937 2 0.1991541465 5.4192599966 3 0.4900781607 13.3357051236 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.023194469774566 @@ 6 2 -108.912676512299797 @@ 6 3 -108.621752498073803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0271 % Double Excitation Contribution (+/-): 0.1802 % / 0.7927 % ||T1||/||T2|| : 10.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.984848 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026530 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026279 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.021756 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0906 % Double Excitation Contribution (+/-): 0.1164 % / 0.7930 % ||T1||/||T2|| : 10.4385 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 | 17 | | 0.979091 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028497 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019622 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0917 % Double Excitation Contribution (+/-): 8.2449 % / 72.6634 % ||T1||/||T2|| : 0.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.140172 | | 6 1 | 1 1 | 1 | | -0.398265 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.615239 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.235101 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.518084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.087388 Printed all double excitations greater than 0.179898 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093867 2.554246 2 0.203889 5.548089 3 0.495270 13.476985 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093485 2.543845 2 0.203538 5.538559 3 0.494880 13.466367 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093513 2.544617 2 0.203564 5.539258 3 0.494913 13.467256 Converged root to diff. -0.000033 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.616918081830903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1766 % / 0.8086 % ||T1||/||T2|| : 10.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.984580 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026159 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.027400 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.022483 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0894 % Double Excitation Contribution (+/-): 0.1152 % / 0.7954 % ||T1||/||T2|| : 10.4314 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 | 17 | | 0.978894 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028327 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.019794 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2497 % Double Excitation Contribution (+/-): 7.6269 % / 70.1234 % ||T1||/||T2|| : 0.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 34 | | 0.140949 | | 6 1 | 1 1 | 1 | | -0.436880 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.596210 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.225814 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.519768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.094339 Printed all double excitations greater than 0.176352 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= 0.203564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109511 2.979949 2 0.218808 5.954080 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= 0.218808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108880 2.962762 2 0.218188 5.937206 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= 0.218188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108905 2.963455 2 0.218213 5.937874 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.893617780409812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1650 % / 0.8601 % ||T1||/||T2|| : 9.8261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.983633 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024880 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030625 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0861 % Double Excitation Contribution (+/-): 0.1115 % / 0.8024 % ||T1||/||T2|| : 10.4125 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 | 17 | | 0.978146 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027628 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.020195 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.026123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113067 3.076703 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112924 3.072806 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112928 3.072941 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.998902160348607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9650 % Double Excitation Contribution (+/-): 0.1619 % / 0.8731 % ||T1||/||T2|| : 9.7785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 9 | | 0.983351 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024506 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031353 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020347 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.538405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1233660192 3.3569601470 2 0.2342347853 6.3738527378 3 0.4719939479 12.8436086615 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.988464639565450 @@ 7 2 -108.877595873484694 @@ 7 3 -108.639836710855946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1133 % Double Excitation Contribution : 3.8867 % ||T1||/||T2|| : 4.9728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.976472 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064734 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.073058 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041803 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.040934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196075 Printed all double excitations greater than 0.039430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3260 % Double Excitation Contribution : 3.6740 % ||T1||/||T2|| : 5.1204 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 | 20 | | 0.972910 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055450 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.056780 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.046619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196292 Printed all double excitations greater than 0.038335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.1459 % Double Excitation Contribution : 64.8541 % ||T1||/||T2|| : 0.7362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.574509 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.250040 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602463 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.167180 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.374387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.118568 Printed all double excitations greater than 0.161064 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129701 3.529348 2 0.240082 6.532958 3 0.476138 12.956378 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129337 3.519442 2 0.239740 6.523669 3 0.475895 12.949756 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.475895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.129357 3.519994 2 0.239759 6.524188 3 0.475912 12.950230 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.635918456586666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9688 % Double Excitation Contribution : 4.0312 % ||T1||/||T2|| : 4.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.975658 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065624 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.077387 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041377 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.042231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195927 Printed all double excitations greater than 0.040156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2973 % Double Excitation Contribution : 3.7027 % ||T1||/||T2|| : 5.0998 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 | 20 | | 0.972584 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055144 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.056981 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.046228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196262 Printed all double excitations greater than 0.038485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.0639 % Double Excitation Contribution : 63.9361 % ||T1||/||T2|| : 0.7510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.581655 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.245457 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597591 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.165601 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.374110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.120106 Printed all double excitations greater than 0.159920 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= 0.239759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145493 3.959062 2 0.255415 6.950198 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= 0.255415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144646 3.936008 2 0.254568 6.927158 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= 0.254568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144690 3.937210 2 0.254613 6.928363 Converged root to diff. -0.000044 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.857218003527819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5824 % Double Excitation Contribution : 4.4176 % ||T1||/||T2|| : 4.6515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.973403 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067657 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.045109 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087900 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.045596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2181 % Double Excitation Contribution : 3.7819 % ||T1||/||T2|| : 5.0440 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 | 20 | | 0.971614 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054171 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.057175 | | 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.045054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196182 Printed all double excitations greater than 0.038894 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.144690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150156 4.085940 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149906 4.079154 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149917 4.079451 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.961913600824360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4498 % Double Excitation Contribution : 4.5502 % ||T1||/||T2|| : 4.5801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.972589 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068238 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.047188 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091227 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.046720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195397 Printed all double excitations greater than 0.042663 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 12432 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.554897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0886361890 2.4119133937 2 0.1991541465 5.4192599966 3 0.4900781607 13.3357051236 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.023194469774566 @@ 7 2 -108.912676512299797 @@ 7 3 -108.621752498073803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0271 % Double Excitation Contribution (+/-): 0.1802 % / 0.7927 % ||T1||/||T2|| : 10.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.984848 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026530 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026279 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.021756 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0906 % Double Excitation Contribution (+/-): 0.1164 % / 0.7930 % ||T1||/||T2|| : 10.4385 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 | 20 | | 0.979091 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028497 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019622 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.199089 Printed all double excitations greater than 0.019073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0917 % Double Excitation Contribution (+/-): 8.2449 % / 72.6634 % ||T1||/||T2|| : 0.4858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.140172 | | 7 1 | 1 1 | 1 | | -0.398265 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.235101 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.615239 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.518084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.087388 Printed all double excitations greater than 0.179898 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.490078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093867 2.554246 2 0.203889 5.548089 3 0.495270 13.476985 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.495270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093485 2.543845 2 0.203538 5.538559 3 0.494880 13.466367 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.494880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.093513 2.544617 2 0.203564 5.539258 3 0.494913 13.467256 Converged root to diff. -0.000033 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.616918081830903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0149 % Double Excitation Contribution (+/-): 0.1766 % / 0.8086 % ||T1||/||T2|| : 10.0255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.984580 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026159 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.027400 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.022483 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199012 Printed all double excitations greater than 0.019851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0894 % Double Excitation Contribution (+/-): 0.1152 % / 0.7954 % ||T1||/||T2|| : 10.4314 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 | 20 | | 0.978894 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028327 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.019794 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199087 Printed all double excitations greater than 0.019085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2497 % Double Excitation Contribution (+/-): 7.6269 % / 70.1234 % ||T1||/||T2|| : 0.5349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 34 | | 0.140949 | | 7 1 | 1 1 | 1 | | -0.436880 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.225814 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.596210 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.519768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.094339 Printed all double excitations greater than 0.176352 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= 0.203564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109511 2.979949 2 0.218808 5.954080 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= 0.218808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108880 2.962762 2 0.218188 5.937206 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= 0.218188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.108905 2.963455 2 0.218213 5.937874 Converged root to diff. -0.000025 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.893617780409812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9749 % Double Excitation Contribution (+/-): 0.1650 % / 0.8601 % ||T1||/||T2|| : 9.8261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.983633 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024880 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030625 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198972 Printed all double excitations greater than 0.020249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0861 % Double Excitation Contribution (+/-): 0.1115 % / 0.8024 % ||T1||/||T2|| : 10.4125 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 | 20 | | 0.978146 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027628 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.020195 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.026123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019120 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.108905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113067 3.076703 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112924 3.072806 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112928 3.072941 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.998902160348592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9650 % Double Excitation Contribution (+/-): 0.1619 % / 0.8731 % ||T1||/||T2|| : 9.7785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 9 | | 0.983351 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024506 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031353 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198962 Printed all double excitations greater than 0.020347 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5726 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.791951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 -0.0021536795 -0.0586046003 2 0.0303874814 0.8268854325 3 0.7016223288 19.0921147594 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.113984338270654 @@ 8 2 -109.081443177336809 @@ 8 3 -108.410208329965386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : -0.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8650 % Double Excitation Contribution : 2.1350 % ||T1||/||T2|| : 6.7705 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 | 15 | | -0.698622 | | 7 2 | 1 1 | 7 | | 0.698622 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.006484 | | 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | -0.005887 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.006484 | | 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | 0.005887 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.008754 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.008754 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012110 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.006364 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009841 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009841 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013483 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012056 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011633 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011633 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012056 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006064 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012110 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006064 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009841 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.006364 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009841 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013483 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006455 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006455 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014406 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023074 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009135 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008194 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023074 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008194 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.007295 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007525 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008039 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006265 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.006265 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006502 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007946 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024292 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007946 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008692 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006502 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024292 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008692 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008743 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014406 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009135 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023074 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008194 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023074 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008194 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008039 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.007295 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007525 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006502 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007946 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006502 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.006265 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008692 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007946 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006265 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024292 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024292 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008692 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008743 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012110 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.020801 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009841 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007527 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016037 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009897 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021919 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007717 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009841 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006312 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.016460 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006308 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006636 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.025721 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013483 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010025 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007248 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007116 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.005893 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009556 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012110 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021919 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007717 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009841 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007527 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009897 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.020801 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009841 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.025721 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013483 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010025 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007248 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009556 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.016460 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006308 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016037 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006312 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007116 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.005893 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.005845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 0.8269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7774 % Double Excitation Contribution : 3.2226 % ||T1||/||T2|| : 5.4800 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 | 15 | | 0.695091 | | 7 2 | 1 1 | 7 | | 0.695091 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073572 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196751 Printed all double excitations greater than 0.035903 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5537 % Double Excitation Contribution : 98.4463 % ||T1||/||T2|| : 0.1256 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 | 16 | | -0.067548 | | 7 2 | 2 1 | 8 | | -0.067548 | | 8 1 | 1 2 | 4 | | -0.069877 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.672986 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.672986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.024930 Printed all double excitations greater than 0.198440 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.701622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.030036 0.817325 2 0.058988 1.605141 3 0.716933 19.508730 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.716933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025369 0.690333 2 0.054811 1.491495 3 0.714587 19.444896 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.026102 0.710264 2 0.055467 1.509321 3 0.714950 19.454786 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.714950 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.025990 0.707218 2 0.055366 1.506587 3 0.714894 19.453255 Converged root to diff. 0.000056 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.396936669037842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9757 % Double Excitation Contribution : 2.0243 % ||T1||/||T2|| : 6.9571 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 | 15 | | -0.698819 | | 7 2 | 1 1 | 7 | | 0.698819 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.006620 | | 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | -0.005946 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.006620 | | 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | 0.005946 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.008952 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.008952 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012263 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009596 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009596 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013649 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012694 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012084 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012084 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012694 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006018 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012263 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006018 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009596 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009596 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013649 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006493 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006493 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014616 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023354 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006000 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009242 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008260 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023354 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008260 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.007188 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007623 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.005900 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007971 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006000 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.005942 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006702 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.006702 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006563 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007935 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024572 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007935 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008765 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006563 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024572 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008765 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008840 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014616 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006000 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006000 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009242 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023354 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.005900 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008260 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023354 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008260 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007971 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.007188 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007623 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.005942 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006563 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007935 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006563 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.006702 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008765 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007935 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006702 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024572 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024572 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008765 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008840 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012263 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014858 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009596 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007574 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016487 | | 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.009173 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014666 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009596 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006301 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.017098 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006293 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006657 | | 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | -0.005850 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.023584 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013649 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010107 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007375 | | 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.005748 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007129 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006031 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009671 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012263 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014666 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009596 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007574 | | 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.009173 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014858 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009596 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.023584 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013649 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010107 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007375 | | 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.005748 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009671 | | 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | 0.005850 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.017098 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006293 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016487 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006301 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007129 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006031 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.197965 Printed all double excitations greater than 0.005691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8109 % Double Excitation Contribution : 3.1891 % ||T1||/||T2|| : 5.5097 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 | 15 | | 0.695051 | | 7 2 | 1 1 | 7 | | 0.695051 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.074151 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.074151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196785 Printed all double excitations greater than 0.035716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8997 % Double Excitation Contribution : 98.1003 % ||T1||/||T2|| : 0.1392 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 | 16 | | -0.078193 | | 7 2 | 2 1 | 8 | | -0.078193 | | 8 1 | 1 2 | 4 | | -0.071524 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.667725 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.667725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.027566 Printed all double excitations greater than 0.198091 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= 0.055366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119496 3.251662 2 0.141219 3.842767 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= 0.141219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113352 3.084469 2 0.135429 3.685202 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= 0.135429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113794 3.096504 2 0.135845 3.696520 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= 0.135845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113764 3.095677 2 0.135816 3.695740 Converged root to diff. 0.000029 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.976014700279578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6666 % Double Excitation Contribution : 2.3334 % ||T1||/||T2|| : 6.4696 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 | 15 | | -0.696694 | | 7 2 | 1 1 | 7 | | 0.696694 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007346 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007346 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010748 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008265 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010748 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008265 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.009831 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.009831 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012630 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025730 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009341 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.008940 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021242 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012515 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.008940 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014034 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014781 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013468 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013468 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014781 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012630 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021242 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012515 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.008940 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025730 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009341 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.008940 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014034 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006760 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006760 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015210 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024054 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006525 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009534 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008430 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024054 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008430 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006622 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007845 | | 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | -0.006116 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007518 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006525 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.008595 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008137 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008137 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006723 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007808 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025251 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007808 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008957 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006723 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025251 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008957 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.009095 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015210 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006525 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006525 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009534 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024054 | | 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | 0.006116 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008430 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024054 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008430 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007518 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006622 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007845 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.008595 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006723 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007808 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006723 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008137 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008957 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007808 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008137 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025251 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025251 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008957 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.009095 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012630 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009790 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.008940 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007641 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017540 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009407 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006616 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.008940 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006150 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018854 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006134 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006654 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.014998 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014034 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010202 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007652 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007097 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006402 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.010000 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012630 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009407 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006616 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.008940 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007641 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009790 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.008940 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.014998 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014034 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010202 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007652 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.010000 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018854 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006134 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017540 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006150 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007097 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006402 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.006110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2718 % Double Excitation Contribution : 3.7282 % ||T1||/||T2|| : 5.0816 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 | 15 | | 0.692199 | | 7 2 | 1 1 | 7 | | 0.692199 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073870 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196236 Printed all double excitations greater than 0.038617 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115411 3.140482 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115291 3.137241 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.115291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.115300 3.137470 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.996530755121469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6526 % Double Excitation Contribution : 2.3474 % ||T1||/||T2|| : 6.4499 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 | 15 | | -0.696618 | | 7 2 | 1 1 | 7 | | 0.696618 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007365 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007365 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010852 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008310 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010852 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008310 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.009849 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.009849 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012634 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.026147 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009511 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.008930 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.021579 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012669 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.008930 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014036 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014819 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013490 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013490 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014819 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012634 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.021579 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012669 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.008930 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.026147 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009511 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.008930 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014036 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006767 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006767 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.015218 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024061 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.006533 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.009538 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008432 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024061 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008432 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006605 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007847 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007503 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.006533 | | 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | 0.008648 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008162 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008162 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006725 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007804 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025257 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007804 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008960 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006725 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025257 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008960 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.009097 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.015218 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.006533 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.006533 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.009538 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024061 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008432 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024061 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008432 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007503 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006605 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007847 | | 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | -0.008648 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006725 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007804 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006725 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008162 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008960 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007804 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008162 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025257 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025257 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008960 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.009097 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012634 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009949 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.008930 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007640 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017551 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009838 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006791 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.008930 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006145 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018880 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006129 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006652 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.014826 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014036 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010199 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.007653 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.007094 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006408 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.010004 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012634 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009838 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006791 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.008930 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007640 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009949 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.008930 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.014826 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014036 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010199 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.007653 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.010004 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018880 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006129 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017551 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006145 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.007094 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006408 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197639 Printed all double excitations greater than 0.006128 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 11427 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.718119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0223903641 0.6092728009 2 0.0545704700 1.4849380245 3 0.5937789085 16.1575460154 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.089440294642898 @@ 8 2 -109.057260188814183 @@ 8 3 -108.518051750256447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.6093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4143 % Double Excitation Contribution (+/-): 0.1131 % / 0.4726 % ||T1||/||T2|| : 13.0283 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 | 15 | | 0.702219 | | 7 2 | 1 1 | 7 | | 0.702219 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003849 | | 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003174 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003849 | | 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003174 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006499 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004316 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006499 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004316 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005603 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005603 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008090 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003423 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007073 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007073 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003423 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003129 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003129 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008079 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008090 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003176 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003739 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003739 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007598 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012401 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003428 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004673 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004278 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003343 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003484 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.006971 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003309 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003931 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003764 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003836 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003366 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004806 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003788 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.010009 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012562 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003162 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003205 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003421 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012745 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004140 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004010 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004703 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003257 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005814 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004063 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004473 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004628 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007598 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003343 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003484 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004673 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.006971 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012401 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004278 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003836 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003309 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003931 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003764 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003428 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004806 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003366 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003421 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004010 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003257 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003788 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004063 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.010009 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012562 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003205 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004140 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005814 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004703 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012745 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004473 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003162 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004628 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005931 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006410 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009830 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003932 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005208 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003815 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004993 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008968 | | 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003175 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008754 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007142 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004317 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005325 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003942 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003078 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003687 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003290 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003249 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005134 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005931 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006410 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008079 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003176 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004993 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003932 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003815 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009830 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008754 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007142 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004317 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005325 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003942 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003078 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003249 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005134 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008968 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003175 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005208 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003687 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.199413 Printed all double excitations greater than 0.003061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.4849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9759 % Double Excitation Contribution (+/-): 0.1269 % / 0.8972 % ||T1||/||T2|| : 9.8309 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 | 15 | | -0.701755 | | 7 2 | 1 1 | 7 | | 0.701755 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.038774 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.038774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7656 % Double Excitation Contribution (+/-): 0.8018 % / 97.4325 % ||T1||/||T2|| : 0.1341 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.028332 | | 8 1 | 1 2 | 4 | | -0.121387 | | 8 1 | 3 2 | 6 | | -0.028465 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681684 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.026575 Printed all double excitations greater than 0.198226 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= 0.593779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.041164 1.120133 2 0.072876 1.983044 3 0.603146 16.412447 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= 0.603146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.039999 1.088425 2 0.071723 1.951686 3 0.602489 16.394560 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= 0.602489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.040077 1.090561 2 0.071801 1.953808 3 0.602534 16.395797 Converged root to diff. -0.000045 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.509296191131739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.0906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4153 % Double Excitation Contribution (+/-): 0.1066 % / 0.4780 % ||T1||/||T2|| : 13.0399 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 | 15 | | 0.701951 | | 7 2 | 1 1 | 7 | | 0.701951 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003957 | | 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003161 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003957 | | 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003161 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007161 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004624 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007161 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004624 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005715 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005715 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009814 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003380 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003560 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007184 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007184 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003560 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003125 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003125 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007403 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009814 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003380 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003785 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003785 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007660 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012460 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003526 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004699 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004293 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003378 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003509 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007009 | | 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003252 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003963 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003784 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003791 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003244 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003369 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005007 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003930 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008942 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012782 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003208 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003443 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012794 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004158 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003999 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004737 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003272 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005840 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004077 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004489 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004668 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007660 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003378 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003509 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004699 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007009 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012460 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004293 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003791 | | 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003252 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003963 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003784 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003526 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003244 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005007 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003369 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003443 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003999 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003272 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003930 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004077 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008942 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012782 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004158 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005840 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004737 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012794 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004489 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003208 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004668 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005965 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006452 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007988 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003938 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005287 | | 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003572 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004943 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009056 | | 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003148 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007737 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007179 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004308 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005330 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003969 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003095 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003686 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003317 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003255 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005168 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005965 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006452 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007403 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004943 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003938 | | 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003572 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007988 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007737 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007179 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004308 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005330 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003969 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003095 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003255 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005168 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009056 | | 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003148 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005287 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003686 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.003059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 1.9538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9726 % Double Excitation Contribution (+/-): 0.1205 % / 0.9069 % ||T1||/||T2|| : 9.8152 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 | 15 | | -0.701507 | | 7 2 | 1 1 | 7 | | 0.701507 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.038530 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.038530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198970 Printed all double excitations greater than 0.020272 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8343 % Double Excitation Contribution (+/-): 0.8032 % / 97.3626 % ||T1||/||T2|| : 0.1367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 23 | | 0.029368 | | 8 1 | 1 2 | 4 | | -0.123618 | | 8 1 | 3 2 | 6 | | -0.028720 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680971 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.027087 Printed all double excitations greater than 0.198157 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= 0.071801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077872 2.118998 2 0.110243 2.999877 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= 0.110243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076244 2.074715 2 0.108533 2.953338 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= 0.108533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.076317 2.076690 2 0.108609 2.955390 Converged root to diff. -0.000075 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.003222079133451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3978 % Double Excitation Contribution (+/-): 0.0945 % / 0.5078 % ||T1||/||T2|| : 12.8471 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 | 15 | | 0.701163 | | 7 2 | 1 1 | 7 | | 0.701163 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004268 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004268 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008634 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005296 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008634 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005296 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005981 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005981 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004714 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003304 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013096 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004941 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003829 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007334 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007334 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003829 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003124 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003124 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005853 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013096 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004941 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004714 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003304 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003918 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003918 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007772 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012502 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003696 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004741 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004316 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003428 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003531 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007064 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004018 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003805 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003657 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003860 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003386 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005430 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004201 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006472 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013064 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003268 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003482 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012809 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004185 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003953 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004795 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003296 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005868 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004094 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004510 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004738 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007772 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003428 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003531 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004741 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007064 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012502 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004316 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003657 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004018 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003805 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003696 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003860 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005430 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003386 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003482 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003953 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003296 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004201 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004094 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006472 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013064 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004185 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005868 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004795 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012809 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004510 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003268 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004738 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006014 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006505 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004200 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003934 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005362 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004267 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004865 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009087 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005418 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007218 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004247 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005293 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003975 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003130 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003667 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003337 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003255 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005230 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006014 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006505 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005853 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004267 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004865 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003934 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004200 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005418 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007218 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004247 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005293 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003975 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003130 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003255 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005230 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009087 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005362 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003667 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199397 Printed all double excitations greater than 0.003104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9586 % Double Excitation Contribution (+/-): 0.1085 % / 0.9329 % ||T1||/||T2|| : 9.7482 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 | 15 | | -0.700808 | | 7 2 | 1 1 | 7 | | 0.700808 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.037275 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.037275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020410 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.076317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077688 2.113988 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.077688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.077632 2.112483 Converged root to diff. 0.000055 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.034198341890459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3967 % Double Excitation Contribution (+/-): 0.0941 % / 0.5092 % ||T1||/||T2|| : 12.8362 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 | 15 | | 0.701126 | | 7 2 | 1 1 | 7 | | 0.701126 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004279 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004279 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008689 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005324 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008689 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005324 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005989 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005989 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004845 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003370 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013207 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004998 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003834 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007331 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007331 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003834 | | 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003123 | | 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003123 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005794 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013207 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004998 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004845 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003370 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003923 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003923 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007775 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012500 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003700 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004743 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004316 | | 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003428 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003529 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007066 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004020 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003805 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003654 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003886 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003387 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005445 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004207 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006381 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013058 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003266 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003483 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012807 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004186 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003950 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004797 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003297 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005868 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004094 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004510 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004741 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007775 | | 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003428 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003529 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004743 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007066 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012500 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004316 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003654 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004020 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003805 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003700 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003886 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005445 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003387 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003483 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003950 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003297 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004207 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004094 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006381 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013058 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004186 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005868 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004797 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012807 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004510 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003266 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004741 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006015 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006506 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004051 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003934 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005359 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004417 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004863 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009079 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005338 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007219 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004244 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005290 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003972 | | 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003133 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003665 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003334 | | 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003254 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005232 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006015 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006506 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005794 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004417 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004863 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003934 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004051 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005338 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007219 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004244 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005290 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003972 | | 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003133 | | 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003254 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005232 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009079 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005359 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003665 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199396 Printed all double excitations greater than 0.003107 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5143731614 Total MP2 energy: -109.2053352827 Total CC2 energy: -109.2763909265 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5683708 | 15.46615 | 124742.961 | 78.27 | | ^1Ag | 2 | 0.6245222 | 16.99411 | 137066.777 | 80.41 | | ^1Ag | 3 | 0.6509171 | 17.71235 | 142859.787 | 61.25 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5209872 | 14.17678 | 114343.473 | 93.96 | | ^3Ag | 2 | 0.6156438 | 16.75252 | 135118.198 | 96.32 | | ^3Ag | 3 | 0.6782183 | 18.45526 | 148851.711 | 77.38 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4527183 | 12.31909 | 99360.181 | 72.58 | | ^1B3u | 2 | 0.6690400 | 18.20550 | 146837.308 | 93.09 | | ^1B3u | 3 | 0.7294682 | 19.84984 | 160099.766 | 81.08 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4054795 | 11.03366 | 88992.472 | 93.47 | | ^3B3u | 2 | 0.6483917 | 17.64363 | 142305.519 | 97.78 | | ^3B3u | 3 | 0.7076195 | 19.25531 | 155304.530 | 89.52 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4527192 | 12.31912 | 99360.380 | 72.58 | | ^1B2u | 2 | 0.6690396 | 18.20549 | 146837.225 | 93.09 | | ^1B2u | 3 | 0.7294668 | 19.84980 | 160099.453 | 81.08 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4054843 | 11.03379 | 88993.514 | 93.47 | | ^3B2u | 2 | 0.6483903 | 17.64360 | 142305.216 | 97.78 | | ^3B2u | 3 | 0.7076209 | 19.25534 | 155304.838 | 89.52 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6724856 | 18.29927 | 147593.538 | 35.80 | | ^1B1g | 2 | 0.6811931 | 18.53621 | 149504.594 | 35.56 | | ^1B1g | 3 | 0.7788895 | 21.19466 | 170946.492 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6800966 | 18.50637 | 149263.954 | 68.13 | | ^3B1g | 2 | 0.6812826 | 18.53864 | 149524.236 | 71.31 | | ^3B1g | 3 | 0.7793201 | 21.20638 | 171040.997 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3032703 | 8.25240 | 66560.136 | 96.51 | | ^1B1u | 2 | 0.3459974 | 9.41507 | 75937.657 | 95.16 | | ^1B1u | 3 | 0.4473239 | 12.17230 | 98176.238 | 92.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1732304 | 4.71384 | 38019.680 | 99.21 | | ^3B1u | 2 | 0.2251523 | 6.12670 | 49415.211 | 99.17 | | ^3B1u | 3 | 0.3235414 | 8.80401 | 71009.123 | 98.48 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2592159 | 7.05362 | 56891.315 | 93.30 | | ^1B2g | 2 | 0.4086265 | 11.11929 | 89683.140 | 96.81 | | ^1B2g | 3 | 0.6313213 | 17.17913 | 138559.013 | 78.40 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2242287 | 6.10157 | 49212.516 | 98.15 | | ^3B2g | 2 | 0.3653079 | 9.94053 | 80175.811 | 99.08 | | ^3B2g | 3 | 0.6210273 | 16.89901 | 136299.736 | 95.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2592159 | 7.05362 | 56891.315 | 93.30 | | ^1B3g | 2 | 0.4086265 | 11.11929 | 89683.140 | 96.81 | | ^1B3g | 3 | 0.6313213 | 17.17913 | 138559.013 | 78.40 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2242287 | 6.10157 | 49212.516 | 98.15 | | ^3B3g | 2 | 0.3653079 | 9.94053 | 80175.811 | 99.08 | | ^3B3g | 3 | 0.6210273 | 16.89901 | 136299.736 | 95.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2704689 | 7.35983 | 59361.060 | 97.14 | | ^1Au | 2 | 0.3032705 | 8.25241 | 66560.179 | 96.51 | | ^1Au | 3 | 0.8736556 | 23.77338 | 191745.230 | 88.28 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2251505 | 6.12666 | 49414.814 | 99.17 | | ^3Au | 2 | 0.2664268 | 7.24984 | 58473.928 | 98.92 | | ^3Au | 3 | 0.8712682 | 23.70841 | 191221.264 | 96.76 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7080201720 2 ^1Ag -108.6518687330 3 ^1Ag -108.6254738386 1 ^3Ag -108.7554037268 2 ^3Ag -108.6607471101 3 ^3Ag -108.5981726227 1 ^1B3u -108.8236726259 2 ^1B3u -108.6073509188 3 ^1B3u -108.5469227098 1 ^3B3u -108.8709113841 2 ^3B3u -108.6279992693 3 ^3B3u -108.5687714165 1 ^1B2u -108.8236717211 2 ^1B2u -108.6073512971 3 ^1B2u -108.5469241363 1 ^3B2u -108.8709066394 2 ^3B2u -108.6280006468 3 ^3B2u -108.5687700133 1 ^1B1g -108.6039052797 2 ^1B1g -108.5951978671 3 ^1B1g -108.4975013917 1 ^3B1g -108.5962943068 2 ^3B1g -108.5951083707 3 ^3B1g -108.4970707952 1 ^1B1u -108.9731206290 2 ^1B1u -108.9303935008 3 ^1B1u -108.8290670661 1 ^3B1u -109.1031605144 2 ^3B1u -109.0512386581 3 ^3B1u -108.9528495523 1 ^1B2g -109.0171750216 2 ^1B2g -108.8677644718 3 ^1B2g -108.6450696038 1 ^3B2g -109.0521622015 2 ^3B2g -108.9110830491 3 ^3B2g -108.6553636297 1 ^1B3g -109.0171750216 2 ^1B3g -108.8677644718 3 ^1B3g -108.6450696038 1 ^3B3g -109.0521622015 2 ^3B3g -108.9110830491 3 ^3B3g -108.6553636297 1 ^1Au -109.0059220327 2 ^1Au -108.9731204349 3 ^1Au -108.4027353695 1 ^3Au -109.0512404675 2 ^3Au -109.0099641037 3 ^3Au -108.4051227304 Total SCF energy: -108.5143731614 Total RSTAR energy: -109.2763909265 Total CCSD energy: -109.0420935118 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2106320 | 5.73159 | 46228.386 | 0.92 | | ^1Ag | 2 | 0.2767457 | 7.53063 | 60738.671 | 0.02 | | ^1Ag | 3 | 0.3402728 | 9.25929 | 74681.255 | 4.40 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3731525 | 10.15400 | 81897.515 | 4.96 | | ^3Ag | 2 | 0.4045161 | 11.00744 | 88781.025 | 4.51 | | ^3Ag | 3 | 0.5205243 | 14.16419 | 114241.871 | 94.64 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3215973 | 8.75111 | 70582.442 | 12.21 | | ^1B3u | 2 | 0.3583400 | 9.75093 | 78646.543 | 0.03 | | ^1B3u | 3 | 0.4110954 | 11.18648 | 90225.015 | 4.19 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2774045 | 7.54856 | 60883.251 | 1.64 | | ^3B3u | 2 | 0.3370600 | 9.17187 | 73976.120 | 37.81 | | ^3B3u | 3 | 0.3793695 | 10.32317 | 83261.988 | 35.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3215973 | 8.75111 | 70582.458 | 12.21 | | ^1B2u | 2 | 0.3583400 | 9.75093 | 78646.541 | 0.03 | | ^1B2u | 3 | 0.4110954 | 11.18647 | 90225.008 | 4.19 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2774045 | 7.54856 | 60883.251 | 1.64 | | ^3B2u | 2 | 0.3370600 | 9.17187 | 73976.120 | 37.81 | | ^3B2u | 3 | 0.3447422 | 9.38091 | 75662.175 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2767457 | 7.53063 | 60738.659 | 0.02 | | ^1B1g | 2 | 0.3402713 | 9.25925 | 74680.920 | 2.45 | | ^1B1g | 3 | 0.3541663 | 9.63735 | 77730.507 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2110041 | 5.74171 | 46310.039 | 0.17 | | ^3B1g | 2 | 0.2725195 | 7.41563 | 59811.106 | 0.57 | | ^3B1g | 3 | 0.3680737 | 10.01580 | 80782.846 | 5.17 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1799422 | 4.89648 | 39492.754 | 94.38 | | ^1B1u | 2 | 0.2563525 | 6.97571 | 56262.862 | 94.73 | | ^1B1u | 3 | 0.5576786 | 15.17521 | 122396.298 | 89.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0022393 | 0.06093 | 491.471 | 99.45 | | ^3B1u | 2 | 0.0906113 | 2.46566 | 19886.882 | 99.30 | | ^3B1u | 3 | 0.2302221 | 6.26466 | 50527.915 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1742811 | 4.74243 | 38250.276 | 94.50 | | ^1B2g | 2 | 0.2881924 | 7.84211 | 63250.917 | 95.69 | | ^1B2g | 3 | 0.5384049 | 14.65074 | 118166.226 | 54.65 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1271630 | 3.46028 | 27909.043 | 98.88 | | ^3B2g | 2 | 0.2392381 | 6.51000 | 52506.699 | 99.04 | | ^3B2g | 3 | 0.5548970 | 15.09952 | 121785.814 | 89.85 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1742811 | 4.74243 | 38250.276 | 94.50 | | ^1B3g | 2 | 0.2881924 | 7.84211 | 63250.917 | 95.69 | | ^1B3g | 3 | 0.5384049 | 14.65074 | 118166.226 | 54.65 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1271630 | 3.46028 | 27909.043 | 98.88 | | ^3B3g | 2 | 0.2392381 | 6.51000 | 52506.699 | 99.04 | | ^3B3g | 3 | 0.5548970 | 15.09952 | 121785.814 | 89.85 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1560344 | 4.24591 | 34245.591 | 96.18 | | ^1Au | 2 | 0.1799422 | 4.89648 | 39492.754 | 94.38 | | ^1Au | 3 | 0.7919508 | 21.55008 | 173813.109 | 73.83 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0906115 | 2.46567 | 19886.935 | 99.30 | | ^3Au | 2 | 0.1328863 | 3.61602 | 29165.169 | 98.86 | | ^3Au | 3 | 0.7181192 | 19.54102 | 157608.937 | 3.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8314614855 2 ^1Ag -108.7653477630 3 ^1Ag -108.7018206737 1 ^3Ag -108.6689409714 2 ^3Ag -108.6375773919 3 ^3Ag -108.5215692446 1 ^1B3u -108.7204962396 2 ^1B3u -108.6837534936 3 ^1B3u -108.6309980937 1 ^3B3u -108.7646890058 2 ^3B3u -108.7050335054 3 ^3B3u -108.6627239786 1 ^1B2u -108.7204961662 2 ^1B2u -108.6837535033 3 ^1B2u -108.6309981240 1 ^3B2u -108.7646890081 2 ^3B2u -108.7050335044 3 ^3B2u -108.6973512736 1 ^1B1g -108.7653478163 2 ^1B1g -108.7018222010 3 ^1B1g -108.6879272590 1 ^3B1g -108.8310894487 2 ^3B1g -108.7695740593 3 ^3B1g -108.6740197800 1 ^1B1u -108.8621512810 2 ^1B1u -108.7857410489 3 ^1B1u -108.4844149371 1 ^3B1u -109.0398542048 2 ^3B1u -108.9514822084 3 ^3B1u -108.8118713895 1 ^1B2g -108.8678124305 2 ^1B2g -108.7539011260 3 ^1B2g -108.5036885676 1 ^3B2g -108.9149305534 2 ^3B2g -108.8028553870 3 ^3B2g -108.4871965098 1 ^1B3g -108.8678124305 2 ^1B3g -108.7539011260 3 ^1B3g -108.5036885676 1 ^3B3g -108.9149305534 2 ^3B3g -108.8028553870 3 ^3B3g -108.4871965098 1 ^1Au -108.8860591151 2 ^1Au -108.8621512842 3 ^1Au -108.2501427066 1 ^3Au -108.9514819669 2 ^3Au -108.9092072237 3 ^3Au -108.3239743501 Total SCF energy: -108.5143731614 Total RSTAR energy: -109.0420935118 Total CC3 energy: -109.1118306588 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1584491 | 4.31162 | 34775.548 | 0.72 | | ^1Ag | 2 | 0.2337861 | 6.36164 | 51310.107 | 0.02 | | ^1Ag | 3 | 0.2826603 | 7.69158 | 62036.755 | 1.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.1626571 | 4.42612 | 35699.107 | 0.19 | | ^3Ag | 2 | 0.2928357 | 7.96846 | 64269.998 | 3.45 | | ^3Ag | 3 | 0.3372487 | 9.17700 | 74017.526 | 3.03 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2517486 | 6.85043 | 55252.434 | 5.98 | | ^1B3u | 2 | 0.2945203 | 8.01430 | 64639.723 | 0.02 | | ^1B3u | 3 | 0.3398878 | 9.24882 | 74596.749 | 0.70 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2047571 | 5.57172 | 44938.991 | 1.66 | | ^3B3u | 2 | 0.2646583 | 7.20172 | 58085.774 | 11.72 | | ^3B3u | 3 | 0.2822446 | 7.68027 | 61945.529 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2517486 | 6.85043 | 55252.434 | 5.98 | | ^1B2u | 2 | 0.2945203 | 8.01430 | 64639.723 | 0.02 | | ^1B2u | 3 | 0.3398878 | 9.24882 | 74596.749 | 0.70 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2047571 | 5.57172 | 44938.991 | 1.66 | | ^3B2u | 2 | 0.2646584 | 7.20172 | 58085.797 | 11.72 | | ^3B2u | 3 | 0.2822443 | 7.68026 | 61945.461 | 0.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2337858 | 6.36164 | 51310.062 | 0.02 | | ^1B1g | 2 | 0.2826583 | 7.69152 | 62036.332 | 0.86 | | ^1B1g | 3 | 0.2967215 | 8.07420 | 65122.848 | 0.46 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1626562 | 4.42610 | 35698.905 | 0.19 | | ^3B1g | 2 | 0.2145391 | 5.83791 | 47085.884 | 0.52 | | ^3B1g | 3 | 0.3152522 | 8.57845 | 69189.868 | 2.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1358144 | 3.69570 | 29807.820 | 96.27 | | ^1B1u | 2 | 0.1498872 | 4.07864 | 32896.432 | 96.55 | | ^1B1u | 3 | 0.3748429 | 10.19999 | 82268.509 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0183200 | 0.49851 | 4020.786 | 99.38 | | ^3B1u | 2 | 0.0776375 | 2.11262 | 17039.454 | 99.40 | | ^3B1u | 3 | 0.2180416 | 5.93321 | 47854.591 | 99.05 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1499171 | 4.07945 | 32902.991 | 95.45 | | ^1B2g | 2 | 0.2546127 | 6.92836 | 55881.018 | 96.22 | | ^1B2g | 3 | 0.4759122 | 12.95023 | 104450.654 | 36.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1129285 | 3.07294 | 24784.940 | 98.97 | | ^3B2g | 2 | 0.2182129 | 5.93787 | 47892.191 | 99.09 | | ^3B2g | 3 | 0.4949126 | 13.46726 | 108620.754 | 22.25 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1499171 | 4.07945 | 32902.991 | 95.45 | | ^1B3g | 2 | 0.2546127 | 6.92836 | 55881.018 | 96.22 | | ^1B3g | 3 | 0.4759122 | 12.95023 | 104450.654 | 36.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1129285 | 3.07294 | 24784.940 | 98.97 | | ^3B3g | 2 | 0.2182129 | 5.93787 | 47892.191 | 99.09 | | ^3B3g | 3 | 0.4949126 | 13.46726 | 108620.754 | 22.25 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1152999 | 3.13747 | 25305.404 | 97.65 | | ^1Au | 2 | 0.1358160 | 3.69574 | 29808.157 | 96.27 | | ^1Au | 3 | 0.7148940 | 19.45326 | 156901.093 | 1.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0776323 | 2.11248 | 17038.324 | 99.40 | | ^3Au | 2 | 0.1086086 | 2.95539 | 23836.828 | 98.96 | | ^3Au | 3 | 0.6025345 | 16.39580 | 132241.029 | 1.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9533816000 2 ^1Ag -108.8780446059 3 ^1Ag -108.8291704016 1 ^3Ag -108.9491735563 2 ^3Ag -108.8189949991 3 ^3Ag -108.7745819918 1 ^1B3u -108.8600820431 2 ^1B3u -108.8173104053 3 ^1B3u -108.7719428593 1 ^3B3u -108.9070735488 2 ^3B3u -108.8471723972 3 ^3B3u -108.8295860581 1 ^1B2u -108.8600820431 2 ^1B2u -108.8173104053 3 ^1B2u -108.7719428593 1 ^3B2u -108.9070735501 2 ^3B2u -108.8471722919 3 ^3B2u -108.8295863664 1 ^1B1g -108.8780448135 2 ^1B1g -108.8291723301 3 ^1B1g -108.8151091273 1 ^3B1g -108.9491744798 2 ^3B1g -108.8972915854 3 ^3B1g -108.7965784195 1 ^1B1u -108.9760162344 2 ^1B1u -108.9619434858 3 ^1B1u -108.7369877476 1 ^3B1u -109.0935106099 2 ^3B1u -109.0341931945 3 ^3B1u -108.8937890968 1 ^1B2g -108.9619136008 2 ^1B2g -108.8572180035 3 ^1B2g -108.6359184566 1 ^3B2g -108.9989021603 2 ^3B2g -108.8936177804 3 ^3B2g -108.6169180818 1 ^1B3g -108.9619136008 2 ^1B3g -108.8572180035 3 ^1B3g -108.6359184566 1 ^3B3g -108.9989021603 2 ^3B3g -108.8936177804 3 ^3B3g -108.6169180818 1 ^1Au -108.9965307551 2 ^1Au -108.9760147003 3 ^1Au -108.3969366690 1 ^3Au -109.0341983419 2 ^3Au -109.0032220791 3 ^3Au -108.5092961911 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9899.514 2176.154 Date and time (Linux) : Wed Oct 9 10:10:48 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 45 minutes 0 seconds Total wall time used in DALTON: 36 minutes 16 seconds Date and time (Linux) : Wed Oct 9 10:10:48 2019 Host name : nazare077.cluster