************************************************************************ *************** 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 09:34:17 2019 Host name : nazare014.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 3.000 ******************************************************************* *********** 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 1.50000000 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 1.5000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.587532 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.645670 0.000000 1.000000 0.000000 IC 17.645670 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28640.40 MHz ( 0.955341 cm-1) @ Nuclear repulsion energy : 16.333333333333 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 0.33 seconds Total CPU time used in HERMIT: 0.34 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 -15.670204 -1.181936 -0.539785 Huckel EHT eigenvalues for symmetry : 2 -0.579397 Huckel EHT eigenvalues for symmetry : 3 -0.579397 Huckel EHT eigenvalues for symmetry : 5 -15.671289 -0.868177 -0.346210 Huckel EHT eigenvalues for symmetry : 6 -0.438003 Huckel EHT eigenvalues for symmetry : 7 -0.438003 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:34:17 2019 Host name : nazare014.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 -108.508985011 1.59D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011203 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.627902979 2.63D-01 -1.19D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011980 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.631942602 6.45D-02 -4.04D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012264 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.632374266 1.31D-02 -4.32D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011713 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.632394078 2.77D-03 -1.98D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011771 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.632394893 4.90D-04 -8.15D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011733 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.632394918 5.58D-05 -2.47D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011736 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.632394918 7.92D-06 -3.81D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011736 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.632394918 6.45D-07 -7.43D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.632394918208 6.45D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.79828493 -1.20028999 -0.56299438 0.38578585 0.60005830 1.10541070 1.59444527 1.81488297 2.73386614 3.80587781 3.94453888 4.71988211 5.35352725 5.97079876 8.13752904 11.64299963 2 B3u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380 4.13295601 4.87184359 5.45065760 3 B2u -0.46974258 0.57034973 1.10320118 2.55329690 3.84491380 4.13295601 4.87184359 5.45065760 4 B1g 1.10541070 3.94453888 4.71988211 5 B1u -15.79766149 -0.91021357 0.21542045 0.50037215 0.78670025 1.35578433 1.88733698 1.92930652 3.75273505 4.43415053 4.85820532 4.95235321 5.81242760 8.35350298 8.72478525 11.76281216 6 B2g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469 4.76483402 5.39426854 5.77396153 7 B3g -0.01789561 0.65430764 1.74287137 2.78931163 4.20960469 4.76483402 5.39426854 5.77396153 8 Au 1.35578433 4.43415053 4.85820532 E(LUMO) : -0.01789561 au (symmetry 7) - E(HOMO) : -0.46974258 au (symmetry 3) ------------------------------------------ gap : 0.45184698 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.149 0.030 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.632394918208 @ Nuclear repulsion: 16.333333333333 @ Electronic energy: -124.965728251541 @ Final gradient norm: 0.000000644631 Date and time (Linux) : Wed Oct 9 09:34:17 2019 Host name : nazare014.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 -0.0049 0.0020 -0.0205 -0.0276 0.0000 0.0879 2 N :s -0.0098 0.6539 0.1964 0.2416 -0.0856 0.0000 0.3996 3 N :s 0.0025 0.0059 -0.0019 0.5748 -0.0764 -0.0000 -0.4373 4 N :s 0.0005 -0.0701 0.1098 -2.3098 0.1010 -0.0000 0.9873 5 N :pz -0.0031 -0.1295 0.6569 0.0874 -0.0116 -0.0000 -0.0168 6 N :pz 0.0022 -0.0050 -0.0092 0.0749 1.1434 0.0000 0.7409 7 N :pz 0.0007 0.0230 -0.0265 -0.1098 -1.0461 -0.0000 -0.5437 8 N :dxx 0.0007 -0.0009 0.0020 0.0632 -0.0011 0.0078 -0.0564 9 N :dyy 0.0007 -0.0009 0.0020 0.0632 -0.0011 -0.0078 -0.0564 10 N :dzz 0.0008 0.0043 -0.0057 0.0627 -0.0113 -0.0000 -0.0358 11 N :dxx 0.0014 -0.0018 -0.0010 0.4154 -0.0426 -0.3370 -0.5763 12 N :dyy 0.0014 -0.0018 -0.0010 0.4154 -0.0426 0.3370 -0.5763 13 N :dzz 0.0015 0.0112 -0.0210 0.4285 -0.1020 -0.0000 0.0758 14 N :fxxz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 0.0072 -0.0508 15 N :fyyz -0.0000 0.0009 -0.0001 -0.0043 -0.0735 -0.0072 -0.0508 16 N :fzzz -0.0001 -0.0011 0.0016 -0.0045 -0.0774 -0.0000 -0.0374 Orbital 8 9 10 11 12 13 1 N :s 0.5616 0.0212 0.2189 -0.0000 -0.0000 -0.0134 2 N :s 2.7676 -0.0103 0.5983 -0.0000 -0.0000 0.0631 3 N :s -0.8625 0.0279 -0.2583 0.0000 0.0000 0.1568 4 N :s 0.7574 -0.0374 -0.2249 0.0000 0.0000 -0.2382 5 N :pz 0.1377 3.1965 -0.0081 0.0000 0.0000 0.6594 6 N :pz -0.4896 -4.7272 0.9978 -0.0000 -0.0000 -3.2071 7 N :pz 0.0841 -0.2737 -0.1466 0.0000 0.0000 0.3529 8 N :dxx -0.1234 -0.0036 -0.1298 -0.0232 -0.4102 -0.2052 9 N :dyy -0.1234 -0.0036 -0.1298 0.0232 0.4102 -0.2052 10 N :dzz -0.1292 -0.0086 0.1440 -0.0000 0.0000 0.3974 11 N :dxx -0.6971 0.0791 0.0260 -0.0185 0.1935 0.2142 12 N :dyy -0.6971 0.0791 0.0260 0.0185 -0.1935 0.2142 13 N :dzz -0.8034 -0.0297 -0.1495 -0.0000 0.0000 -0.2173 14 N :fxxz 0.0436 0.2863 0.0515 -0.3422 0.0294 0.3814 15 N :fyyz 0.0436 0.2863 0.0515 0.3422 -0.0294 0.3814 16 N :fzzz 0.0184 0.3394 -0.2989 0.0000 0.0000 0.4420 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315 2 N :px -0.0241 -1.1101 0.0125 4.7481 -0.7553 0.0000 -0.4346 3 N :px 0.0493 0.8816 -0.0493 0.4111 0.0015 0.0000 -0.0124 4 N :dxz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 -0.0000 0.8250 5 N :dxz -0.0317 0.0623 0.6030 0.0899 0.1226 0.0000 -0.3811 6 N :fxxx 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345 7 N :fxyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345 8 N :fxzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950 Orbital 8 1 N :px -0.8517 2 N :px 4.8475 3 N :px -0.2437 4 N :dxz 0.0462 5 N :dxz 0.0181 6 N :fxxx -0.6918 7 N :fxyy -0.6918 8 N :fxzz -0.6865 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6168 -0.1589 0.1944 -3.0954 0.3638 0.0000 0.1315 2 N :py -0.0241 -1.1101 0.0125 4.7481 -0.7553 -0.0000 -0.4346 3 N :py 0.0493 0.8816 -0.0493 0.4111 0.0015 -0.0000 -0.0124 4 N :dyz -0.0065 -0.0006 0.0046 -0.0009 -0.1139 0.0000 0.8250 5 N :dyz -0.0317 0.0623 0.6030 0.0899 0.1226 -0.0000 -0.3811 6 N :fxxy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 0.4314 0.0345 7 N :fyyy 0.0013 0.0775 -0.0013 -0.3346 -0.0414 -0.1438 0.0345 8 N :fyzz 0.0048 0.0758 0.0008 -0.3117 0.4780 0.0000 0.0950 Orbital 8 1 N :py -0.8517 2 N :py 4.8475 3 N :py -0.2437 4 N :dyz 0.0462 5 N :dyz 0.0181 6 N :fxxy -0.6918 7 N :fyyy -0.6918 8 N :fyzz -0.6865 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0155 0.0463 0.8205 2 N :dxy 0.6741 0.0371 -0.3870 3 N :fxyz -0.0145 0.6844 -0.0587 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7045 0.0005 0.0158 0.0300 -0.1722 0.0000 -0.4932 2 N :s -0.0113 0.7196 -0.3030 -0.0044 -0.8169 0.0000 -2.3547 3 N :s 0.0031 0.0149 -0.0621 -0.4649 -0.6994 -0.0000 0.9057 4 N :s -0.0014 -0.0198 -0.5135 1.7942 6.8113 0.0000 -0.7337 5 N :pz -0.0043 0.1875 0.6746 -0.4764 0.2049 -0.0000 -0.7149 6 N :pz 0.0056 -0.0144 -0.1203 -0.2851 0.5195 0.0000 0.3913 7 N :pz 0.0024 -0.0186 0.7409 0.7476 -3.0302 -0.0000 -0.3122 8 N :dxx 0.0009 0.0021 -0.0128 -0.0538 -0.0525 0.0049 0.1297 9 N :dyy 0.0009 0.0021 -0.0128 -0.0538 -0.0525 -0.0049 0.1297 10 N :dzz 0.0010 -0.0005 0.0022 -0.0439 -0.0822 -0.0000 0.0981 11 N :dxx 0.0018 0.0047 -0.0350 -0.3091 -0.5971 -0.3794 0.6547 12 N :dyy 0.0018 0.0047 -0.0350 -0.3091 -0.5971 0.3794 0.6547 13 N :dzz 0.0007 0.0017 -0.0521 -0.4769 -0.4633 -0.0000 1.2131 14 N :fxxz -0.0004 0.0007 0.0083 0.0145 -0.0242 -0.0059 -0.0277 15 N :fyyz -0.0004 0.0007 0.0083 0.0145 -0.0242 0.0059 -0.0277 16 N :fzzz -0.0001 0.0007 0.0098 0.0283 -0.0353 -0.0000 -0.0581 Orbital 8 9 10 11 12 1 N :s 0.0843 -0.0317 -0.0000 -0.0000 -0.0424 2 N :s 0.6644 -0.2582 -0.0000 -0.0000 -0.2119 3 N :s -0.7433 0.1569 0.0000 0.0000 0.2658 4 N :s 5.5169 -0.2121 -0.0000 0.0000 -2.3406 5 N :pz -0.5408 2.6081 -0.0000 0.0000 -0.1334 6 N :pz 0.3482 -4.1301 0.0000 -0.0000 -0.3650 7 N :pz -2.3112 -0.7370 0.0000 -0.0000 1.3252 8 N :dxx -0.0747 -0.0004 -0.1240 -0.4000 -0.2035 9 N :dyy -0.0747 -0.0004 0.1240 0.4000 -0.2035 10 N :dzz -0.1010 0.0446 -0.0000 0.0000 0.5311 11 N :dxx -0.9543 0.1102 0.0349 0.2357 0.4111 12 N :dyy -0.9543 0.1102 -0.0349 -0.2357 0.4111 13 N :dzz 0.1154 0.6497 0.0000 0.0000 -0.3871 14 N :fxxz -0.0237 0.0615 0.3460 -0.1224 0.1046 15 N :fyyz -0.0237 0.0615 -0.3460 0.1224 0.1046 16 N :fzzz -0.0371 0.2916 -0.0000 0.0000 0.1383 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7039 -0.1796 -0.2748 -3.1923 -0.0000 -0.2129 -0.0707 2 N :px -0.0885 -1.1036 0.4115 4.9368 0.0000 0.0667 1.7154 3 N :px 0.1929 1.3442 -0.4656 0.2183 -0.0000 -0.0525 -0.4627 4 N :dxz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896 5 N :dxz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444 6 N :fxxx 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880 7 N :fxyy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880 8 N :fxzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710 Orbital 8 1 N :px -1.4292 2 N :px 5.6157 3 N :px -0.1736 4 N :dxz 0.1988 5 N :dxz -0.4254 6 N :fxxx -0.7742 7 N :fxyy -0.7742 8 N :fxzz -0.4372 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7039 -0.1796 -0.2748 -3.1923 0.0000 -0.2129 -0.0707 2 N :py -0.0885 -1.1036 0.4115 4.9368 -0.0000 0.0667 1.7154 3 N :py 0.1929 1.3442 -0.4656 0.2183 0.0000 -0.0525 -0.4627 4 N :dyz 0.0037 0.0103 -0.0115 0.0057 -0.0000 -0.6930 -0.4896 5 N :dyz 0.0115 -0.0183 1.0095 -0.1274 0.0000 0.3615 0.6444 6 N :fxxy 0.0067 0.0735 -0.0303 -0.3175 0.4346 -0.0368 -0.1880 7 N :fyyy 0.0067 0.0735 -0.0303 -0.3175 -0.1449 -0.0368 -0.1880 8 N :fyzz 0.0047 0.0771 -0.0133 -0.3677 0.0000 0.2757 -0.6710 Orbital 8 1 N :py -1.4292 2 N :py 5.6157 3 N :py -0.1736 4 N :dyz 0.1988 5 N :dyz -0.4254 6 N :fxxy -0.7742 7 N :fyyy -0.7742 8 N :fyzz -0.4372 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 1 N :dxy -0.0098 -0.2480 0.7999 2 N :dxy 0.7587 0.0698 -0.4714 3 N :fxyz 0.0118 0.6919 0.2447 Total CPU time used in SIRIUS : 0.19 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Wed Oct 9 09:34:17 2019 Host name : nazare014.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 -15.7983 Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7977 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 : -109.2194203602990683 Iter. 1: Coupled cluster CC2 energy : -109.2166223530537508 Iter. 2: Coupled cluster CC2 energy : -109.2520580561185852 Iter. 3: Coupled cluster CC2 energy : -109.2635970188179613 Iter. 4: Coupled cluster CC2 energy : -109.2639325902549956 Iter. 5: Coupled cluster CC2 energy : -109.2640329060118773 Iter. 6: Coupled cluster CC2 energy : -109.2640327212167222 Iter. 7: Coupled cluster CC2 energy : -109.2640409048737808 Iter. 8: Coupled cluster CC2 energy : -109.2640429302132645 Iter. 9: Coupled cluster CC2 energy : -109.2640419698848717 Iter. 10: Coupled cluster CC2 energy : -109.2640422056811502 Iter. 11: Coupled cluster CC2 energy : -109.2640420888632491 Iter. 12: Coupled cluster CC2 energy : -109.2640420901215919 CC2 energy converged to within 0.10D-07 is -109.264042090122 Final 2-norm of the CC vector function: 1.29538546D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6323949182 Total MP2 energy: -109.2194203603 Total CC2 energy: -109.2640420901 +--------------------------------------------+ ! 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 0.6271944803 17.0668299773 2 0.6284505304 17.1010088403 3 0.7148418150 19.4518352766 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.636847609839393 @@ 1 2 -108.635591559697872 @@ 1 3 -108.549200275147641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7912 % Double Excitation Contribution : 12.2088 % ||T1||/||T2|| : 2.6816 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 | | -0.777985 | | 5 5 | 1 1 | 41 | | -0.481750 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.070214 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.131934 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.131931 | | 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.082343 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.104795 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.104796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.187394 Printed all double excitations greater than 0.069882 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7636 % Double Excitation Contribution : 9.2364 % ||T1||/||T2|| : 3.1348 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 | | 0.778542 | | 5 5 | 1 1 | 41 | | -0.509197 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.086102 | | 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.065750 | | 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.073537 | | 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.074913 | | 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.065750 | | 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.073537 | | 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.074908 | | 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.087676 | | 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.087675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.190540 Printed all double excitations greater than 0.060783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.3178 % Double Excitation Contribution : 35.6822 % ||T1||/||T2|| : 1.3426 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 | | 0.179116 | | 1 1 | 2 2 | 15 | | -0.186345 | | 2 2 | 1 1 | 27 | | -0.507398 | | 3 3 | 1 1 | 34 | | -0.507411 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.244796 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.416289 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.244797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.160397 Printed all double excitations greater than 0.119469 -------------------------- 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 0.5729332117 15.5903057491 2 0.6120085072 16.6535986290 3 0.7171803974 19.5154713421 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.691108878462217 @@ 1 2 -108.652033582928311 @@ 1 3 -108.546861692699864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6229 % Double Excitation Contribution (+/-): 1.4486 % / 2.9285 % ||T1||/||T2|| : 4.6740 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 | | 0.401050 | | 5 5 | 1 1 | 41 | | 0.868818 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.052537 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.062959 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.081425 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.052537 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.062959 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.081425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195574 Printed all double excitations greater than 0.041843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0115 % Double Excitation Contribution (+/-): 1.1781 % / 1.8104 % ||T1||/||T2|| : 5.6975 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 | | -0.881521 | | 5 5 | 1 1 | 41 | | 0.358801 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.038964 | | 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.038964 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.039752 | | 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.038340 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.039752 | | 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.038340 | | 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.039374 | | 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.051451 | | 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.051451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6563 % Double Excitation Contribution (+/-): 6.1083 % / 1.2354 % ||T1||/||T2|| : 3.5521 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 | | -0.650436 | | 3 3 | 1 1 | 34 | | -0.650436 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.227736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.192516 Printed all double excitations greater than 0.054198 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no.*** 1 7.58177563D-01 2.51468382D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 7.58177563D-01-2.51468382D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.75817756 2 0.75817756 3 0.99697522 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00251468 2 -0.00251468 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4564112713 12.4195824610 2 0.6599577034 17.9583626293 3 0.7407070299 20.1556635775 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.807630818824194 @@ 2 2 -108.604084386730548 @@ 2 3 -108.523335060226401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2589 % Double Excitation Contribution : 20.7411 % ||T1||/||T2|| : 1.9548 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 | | 0.868588 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.255036 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210184 | | 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.158254 | | 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.115360 | | 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.118539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.178055 Printed all double excitations greater than 0.091085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9330 % Double Excitation Contribution : 5.0670 % ||T1||/||T2|| : 4.3284 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 | | 0.972413 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063616 | | 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.045522 | | 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.087619 | | 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.055125 | | 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.094548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8008 % Double Excitation Contribution : 11.1992 % ||T1||/||T2|| : 2.8159 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 | | -0.897881 | | 6 5 | 1 1 | 31 | | 0.252410 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.134206 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.117857 | | 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.113216 | | 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.097858 | | 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.088823 | | 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.085322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188468 Printed all double excitations greater than 0.066930 ******************************************************************************* -------------------------- 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. 31 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 0.3934602263 10.7065973899 2 0.6373716110 17.3437637927 3 0.7255116734 19.7421768937 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.870581863796829 @@ 2 2 -108.626670479075244 @@ 2 3 -108.538530416723233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4403 % Double Excitation Contribution (+/-): 1.1487 % / 3.4110 % ||T1||/||T2|| : 4.5750 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 | | 0.965155 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.075620 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.073984 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.094699 | | 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.054199 | | 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.060855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4555 % Double Excitation Contribution (+/-): 0.4897 % / 1.0548 % ||T1||/||T2|| : 7.9840 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 | | 0.979362 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.037640 | | 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.041011 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.025280 | | 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.025583 | | 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.037643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6045 % Double Excitation Contribution (+/-): 1.4811 % / 3.9145 % ||T1||/||T2|| : 4.1874 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 | | -0.934922 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.113417 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.081466 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.083917 | | 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.056387 | | 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.047607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.194530 Printed all double excitations greater than 0.046456 ******************************************************************************* -------------------------- 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. 31 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 0.4564113659 12.4195850352 2 0.6599576217 17.9583604073 3 0.7407056012 20.1556247021 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.807630724223571 @@ 3 2 -108.604084468388919 @@ 3 3 -108.523336488872530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2592 % Double Excitation Contribution : 20.7408 % ||T1||/||T2|| : 1.9548 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 | | 0.868589 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210184 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.255022 | | 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.118542 | | 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.115370 | | 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.158257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.178055 Printed all double excitations greater than 0.091084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9330 % Double Excitation Contribution : 5.0670 % ||T1||/||T2|| : 4.3284 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 | | 0.972413 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063614 | | 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.045521 | | 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.087622 | | 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.094551 | | 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.055123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194867 Printed all double excitations greater than 0.045020 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8014 % Double Excitation Contribution : 11.1986 % ||T1||/||T2|| : 2.8160 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 | | -0.897880 | | 7 5 | 1 1 | 31 | | 0.252424 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.117854 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.134176 | | 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.097852 | | 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.113211 | | 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.085325 | | 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.088826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.188469 Printed all double excitations greater than 0.066929 ******************************************************************************* -------------------------- 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. 31 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 0.3934608743 10.7066150218 2 0.6373709935 17.3437469874 3 0.7255093213 19.7421128901 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.870581215836765 @@ 3 2 -108.626671096660104 @@ 3 3 -108.538532768811876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4404 % Double Excitation Contribution (+/-): 1.1487 % / 3.4108 % ||T1||/||T2|| : 4.5751 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 | | 0.965154 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.094695 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.075622 | | 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.060855 | | 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.054188 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.073980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042706 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4553 % Double Excitation Contribution (+/-): 0.4898 % / 1.0549 % ||T1||/||T2|| : 7.9836 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 | | 0.979360 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.041016 | | 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.037648 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.025283 | | 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.025584 | | 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.037645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198449 Printed all double excitations greater than 0.024857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6036 % Double Excitation Contribution (+/-): 1.4814 % / 3.9150 % ||T1||/||T2|| : 4.1870 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 | | 0.934921 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.083914 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.113440 | | 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | 0.047609 | | 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.056390 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.081488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046460 ******************************************************************************* -------------------------- 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 0.7258312889 19.7508740744 2 0.7343632678 19.9830410288 3 0.9031232951 24.5752349707 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.538210801203661 @@ 4 2 -108.529678822358321 @@ 4 3 -108.360918795068329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1873 % Double Excitation Contribution : 34.8127 % ||T1||/||T2|| : 1.3684 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 | | -0.563742 | | 3 2 | 1 1 | 7 | | -0.563746 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.289762 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.249409 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.289759 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.249407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.161477 Printed all double excitations greater than 0.118005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7252 % Double Excitation Contribution : 33.2748 % ||T1||/||T2|| : 1.4161 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 | | -0.570576 | | 3 2 | 1 1 | 7 | | 0.570591 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.264340 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.264340 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.264332 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.264333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.163371 Printed all double excitations greater than 0.115369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution : 99.9837 % ||T1||/||T2|| : 0.0128 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 | | -0.009016 | | 3 2 | 5 1 | 11 | | 0.009018 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499962 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499950 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499954 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499969 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.002550 Printed all double excitations greater than 0.199984 ******************************************************************************* -------------------------- 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 0.7281590621 19.8142160041 2 0.7334312673 19.9576800070 3 0.9035536016 24.5869442069 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.535883028044452 @@ 4 2 -108.530610822789981 @@ 4 3 -108.360488488539644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3440 % Double Excitation Contribution (+/-): 0.6332 % / 9.0229 % ||T1||/||T2|| : 3.0588 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 | | 0.664534 | | 3 2 | 1 1 | 7 | | 0.664470 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.147523 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.123450 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.147539 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.123462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.190099 Printed all double excitations greater than 0.062148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1912 % Double Excitation Contribution (+/-): 0.6433 % / 11.1656 % ||T1||/||T2|| : 2.7328 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 | | -0.656007 | | 3 2 | 1 1 | 7 | | 0.655933 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.175723 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.126515 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.175739 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.126529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.187820 Printed all double excitations greater than 0.068728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution (+/-): 0.0001 % / 99.9755 % ||T1||/||T2|| : 0.0156 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 | | 0.004055 | | 2 3 | 2 1 | 15 | | 0.005015 | | 2 3 | 5 1 | 18 | | 0.008223 | | 3 2 | 1 1 | 7 | | 0.004067 | | 3 2 | 2 1 | 8 | | 0.005028 | | 3 2 | 5 1 | 11 | | 0.008223 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.454082 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.542183 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.453867 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.541854 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003128 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- 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 0.2739142461 7.4535857926 2 0.3554163404 9.6713705934 3 0.5236950089 14.2504660956 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.990127843972175 @@ 5 2 -108.908625749711447 @@ 5 3 -108.740347081238667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9141 % Double Excitation Contribution : 3.0859 % ||T1||/||T2|| : 5.6040 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 | | 0.692266 | | 7 3 | 1 1 | 37 | | -0.692266 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.041224 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.041224 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.046176 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.046176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9588 % Double Excitation Contribution : 4.0412 % ||T1||/||T2|| : 4.8729 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 | | 0.622338 | | 6 2 | 1 1 | 29 | | -0.518759 | | 7 3 | 1 1 | 37 | | -0.518759 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.055355 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.064805 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.064805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195917 Printed all double excitations greater than 0.040205 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3292 % Double Excitation Contribution : 6.6708 % ||T1||/||T2|| : 3.7404 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 | | 0.214381 | | 5 1 | 1 2 | 15 | | 0.818877 | | 6 2 | 1 1 | 29 | | 0.289354 | | 7 3 | 1 1 | 37 | | 0.289354 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.095045 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.060335 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.107766 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.107766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.193214 Printed all double excitations greater than 0.051656 ******************************************************************************* -------------------------- 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 0.1540419219 4.1916939217 2 0.2014368642 5.4813759065 3 0.3694585797 10.0534793620 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.110000168204294 @@ 5 2 -109.062605225897286 @@ 5 3 -108.894583510417092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3111 % Double Excitation Contribution (+/-): 0.2412 % / 0.4477 % ||T1||/||T2|| : 12.0063 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 | | 0.693171 | | 7 3 | 1 1 | 37 | | 0.693171 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.017368 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199310 Printed all double excitations greater than 0.016600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2728 % Double Excitation Contribution (+/-): 0.1821 % / 0.5452 % ||T1||/||T2|| : 11.6835 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 | | -0.697709 | | 7 3 | 1 1 | 37 | | 0.697709 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.017135 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.017924 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.017135 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.017924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5131 % Double Excitation Contribution (+/-): 0.4909 % / 0.9961 % ||T1||/||T2|| : 8.1395 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 | | 0.960344 | | 5 1 | 2 2 | 16 | | -0.205634 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044624 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044624 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036645 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024388 ******************************************************************************* -------------------------- 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 0.2375419017 6.4638439539 2 0.4488482975 12.2137834743 3 0.6938082546 18.8794829838 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.026500188392077 @@ 6 2 -108.815193792656757 @@ 6 3 -108.570233835526068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7564 % Double Excitation Contribution : 6.2436 % ||T1||/||T2|| : 3.8751 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 | | 0.958319 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.084066 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.128048 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.106693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193656 Printed all double excitations greater than 0.049974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2027 % Double Excitation Contribution : 2.7973 % ||T1||/||T2|| : 5.8949 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 | | 0.963836 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.034407 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0684 % Double Excitation Contribution : 18.9316 % ||T1||/||T2|| : 2.0693 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 | | -0.841802 | | 6 1 | 1 2 | 9 | | 0.189789 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.094220 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.288276 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.200214 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.091195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.180076 Printed all double excitations greater than 0.087021 ******************************************************************************* -------------------------- 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 0.2022773198 5.5042458650 2 0.4032223915 10.9722394168 3 0.6780747394 18.4513522563 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.061764770358337 @@ 6 2 -108.860819698635424 @@ 6 3 -108.585967350742834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2765 % Double Excitation Contribution (+/-): 0.5386 % / 1.1849 % ||T1||/||T2|| : 7.5513 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 | | 0.978706 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.031714 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.028350 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041010 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052211 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.027684 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2224 % Double Excitation Contribution (+/-): 0.1841 % / 0.5935 % ||T1||/||T2|| : 11.2964 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 | | 0.964812 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003709 | | 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008459 | | 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.003696 | | 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008500 | | 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.005011 | | 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.004539 | | 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008500 | | 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003833 | | 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.006495 | | 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.006743 | | 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.004130 | | 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006030 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005013 | | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015178 | | 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004166 | | 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.005032 | | 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004413 | | 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.009528 | | 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007918 | | 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.007385 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005919 | | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012284 | | 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.004455 | | 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.009560 | | 5 1 1 2 | 2 6 1 1 | 2 20 | (-) 1085 | -0.003721 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016981 | | 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.003864 | | 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004946 | | 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005078 | | 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004017 | | 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | 0.003977 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.006652 | | 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.005602 | | 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.003564 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.011593 | | 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.013602 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.009752 | | 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.010905 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.009614 | | 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.009549 | | 5 1 1 2 | 7 11 2 1 | 21 25 | (+) 1389 | -0.003553 | | 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | -0.005181 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004603 | | 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004851 | | 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005102 | | 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007367 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.010580 | | 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005013 | | 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004587 | | 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006511 | | 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | 0.003582 | | 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.006080 | | 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.012108 | | 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009948 | | 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008422 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005216 | | 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.005137 | | 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.003761 | | 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.003909 | | 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | -0.003542 | | 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | -0.003699 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.012281 | | 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004381 | | 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.009912 | | 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.007240 | | 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.006163 | | 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | -0.004972 | | 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009178 | | 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006097 | | 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.005669 | | 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007193 | | 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008701 | | 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004940 | | 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004555 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004833 | | 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004953 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005072 | | 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003775 | | 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003555 | | 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.004049 | | 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.003538 | | 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.005315 | | 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005015 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005282 | | 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.003674 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.004557 | | 5 1 2 1 | 14 10 1 2 | 30 23 | (-) 3076 | 0.003942 | | 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003588 | | 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006995 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.003839 | | 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008020 | | 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.003571 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011172 | | 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008769 | | 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | -0.004729 | | 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.003801 | | 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004720 | | 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005842 | | 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.005005 | | 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006049 | | 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004581 | | 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003924 | | 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006049 | | 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004331 | | 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.003598 | | 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003626 | | 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.004617 | | 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005278 | | 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006157 | | 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007641 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005072 | | 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003775 | | 3 2 5 3 | 7 1 1 1 | 40 14 | (+) 4886 | 0.003531 | | 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004017 | | 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005489 | | 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.010334 | | 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.003659 | | 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004873 | | 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005068 | | 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.007756 | | 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006635 | | 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004879 | | 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004134 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.006063 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003932 | | 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.003564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.003527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2668 % Double Excitation Contribution (+/-): 0.6604 % / 3.0729 % ||T1||/||T2|| : 5.0780 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 | | 0.943541 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.054621 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.055178 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.104409 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.054128 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.046029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038643 ******************************************************************************* -------------------------- 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 0.2375419017 6.4638439539 2 0.4488482975 12.2137834743 3 0.6938082546 18.8794829838 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.026500188392077 @@ 7 2 -108.815193792656757 @@ 7 3 -108.570233835526068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7564 % Double Excitation Contribution : 6.2436 % ||T1||/||T2|| : 3.8751 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 | | 0.958319 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.084066 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.106693 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.128048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.193656 Printed all double excitations greater than 0.049974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2027 % Double Excitation Contribution : 2.7973 % ||T1||/||T2|| : 5.8949 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 | | 0.963836 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.034407 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.197183 Printed all double excitations greater than 0.033450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0684 % Double Excitation Contribution : 18.9316 % ||T1||/||T2|| : 2.0693 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 | | -0.841802 | | 7 1 | 1 2 | 9 | | 0.189789 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.094220 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.200214 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.288276 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.091195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.180076 Printed all double excitations greater than 0.087021 ******************************************************************************* -------------------------- 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 0.2022773198 5.5042458650 2 0.4032223915 10.9722394168 3 0.6780747394 18.4513522563 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.061764770358337 @@ 7 2 -108.860819698635410 @@ 7 3 -108.585967350742834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2765 % Double Excitation Contribution (+/-): 0.5386 % / 1.1849 % ||T1||/||T2|| : 7.5513 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 | | 0.978706 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.031714 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.028350 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041049 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052211 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.027684 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2224 % Double Excitation Contribution (+/-): 0.1841 % / 0.5935 % ||T1||/||T2|| : 11.2964 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 | | 0.964812 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003709 | | 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008459 | | 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008500 | | 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003696 | | 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008500 | | 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.005011 | | 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.004539 | | 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003833 | | 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.006495 | | 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.006743 | | 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.004130 | | 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006030 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005013 | | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.015178 | | 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004166 | | 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004413 | | 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.005032 | | 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.009528 | | 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007918 | | 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.007385 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.005919 | | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.012284 | | 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.004455 | | 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.013602 | | 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.010905 | | 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.009549 | | 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | -0.005181 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.006063 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.010580 | | 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005013 | | 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006511 | | 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.003564 | | 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | 0.003582 | | 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.006080 | | 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.012108 | | 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009948 | | 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.009560 | | 5 1 1 3 | 10 8 2 1 | 24 25 | (-) 1392 | -0.003721 | | 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004587 | | 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008422 | | 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005078 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016981 | | 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.003864 | | 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004946 | | 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004017 | | 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.005137 | | 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.003761 | | 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.003909 | | 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004851 | | 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | -0.003542 | | 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | 0.003977 | | 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.005602 | | 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005102 | | 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007367 | | 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | -0.003699 | | 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003626 | | 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.004617 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005072 | | 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003775 | | 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005278 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.012281 | | 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004381 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011172 | | 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004555 | | 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006049 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004833 | | 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004953 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005072 | | 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003775 | | 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003555 | | 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.004049 | | 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004940 | | 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.009912 | | 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.007240 | | 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.006163 | | 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.003538 | | 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | -0.004729 | | 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | -0.004972 | | 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009178 | | 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.003801 | | 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004720 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006157 | | 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007193 | | 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005842 | | 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008701 | | 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006097 | | 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.005669 | | 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003588 | | 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.005315 | | 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005015 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005282 | | 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.003674 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.004557 | | 5 2 3 2 | 13 1 1 1 | 32 27 | (-) 4158 | 0.003942 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007641 | | 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008769 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.003839 | | 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008020 | | 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.003571 | | 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006049 | | 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004581 | | 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003924 | | 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006995 | | 7 3 1 3 | 4 1 1 1 | 4 34 | (+) 4410 | -0.003531 | | 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.005005 | | 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004331 | | 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.003598 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003932 | | 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.009752 | | 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.009614 | | 8 1 1 2 | 3 9 1 1 | 3 23 | (+) 5799 | 0.003553 | | 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006635 | | 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004017 | | 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.010334 | | 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.003659 | | 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005216 | | 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.007756 | | 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005489 | | 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004873 | | 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004603 | | 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005068 | | 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.006652 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.003564 | | 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004879 | | 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.011593 | | 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.003527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2668 % Double Excitation Contribution (+/-): 0.6604 % / 3.0729 % ||T1||/||T2|| : 5.0780 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 | | 0.943541 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.054621 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.054128 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.104409 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.055178 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.196231 Printed all double excitations greater than 0.038643 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 15 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 0.2440667360 6.6413937266 2 0.2739143616 7.4535889335 3 0.8763335656 23.8462493486 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.019975354105853 @@ 8 2 -108.990127728543854 @@ 8 3 -108.387708524558320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4566 % Double Excitation Contribution : 2.5434 % ||T1||/||T2|| : 6.1901 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 | | -0.693189 | | 7 2 | 1 1 | 7 | | 0.693194 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.037597 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.034391 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.034389 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.037599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.197440 Printed all double excitations greater than 0.031896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9142 % Double Excitation Contribution : 3.0858 % ||T1||/||T2|| : 5.6041 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 | | 0.692269 | | 7 2 | 1 1 | 7 | | 0.692264 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.039604 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.039602 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046174 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1227 % Double Excitation Contribution : 8.8773 % ||T1||/||T2|| : 3.2039 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 | | 0.670018 | | 7 2 | 2 1 | 8 | | 0.670085 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.095447 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.111537 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.111542 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.095439 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.062686 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.062691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190916 Printed all double excitations greater than 0.059590 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 15 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 0.2014358349 5.4813478979 2 0.2406592998 6.5486726704 3 0.8720010410 23.7283553570 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.062606255194410 @@ 8 2 -109.023382790325968 @@ 8 3 -108.392041049164348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2727 % Double Excitation Contribution (+/-): 0.1821 % / 0.5452 % ||T1||/||T2|| : 11.6833 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 | | 0.697706 | | 7 2 | 1 1 | 7 | | 0.697712 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019003 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.019003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.017056 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0456 % Double Excitation Contribution (+/-): 0.2179 % / 0.7365 % ||T1||/||T2|| : 10.1871 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 | | 0.698704 | | 7 2 | 1 1 | 7 | | -0.698699 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021962 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.021959 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.022897 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.022897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6380 % Double Excitation Contribution (+/-): 0.4820 % / 1.8799 % ||T1||/||T2|| : 6.4294 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 | | 0.691335 | | 7 2 | 2 1 | 8 | | 0.691299 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.042297 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.050385 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.050392 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.042291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197624 Printed all double excitations greater than 0.030737 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 : -109.2640420901215919 Iter. 1: Coupled cluster CCSD energy : -108.9897134836489982 Iter. 2: Coupled cluster CCSD energy : -109.1002472277020132 Iter. 3: Coupled cluster CCSD energy : -109.1062321371771446 Iter. 4: Coupled cluster CCSD energy : -109.1141753082514612 Iter. 5: Coupled cluster CCSD energy : -109.1169993490882462 Iter. 6: Coupled cluster CCSD energy : -109.1178191421206947 Iter. 7: Coupled cluster CCSD energy : -109.1180707491436550 Iter. 8: Coupled cluster CCSD energy : -109.1181534824440149 Iter. 9: Coupled cluster CCSD energy : -109.1181535540690675 Iter. 10: Coupled cluster CCSD energy : -109.1181527385445094 Iter. 11: Coupled cluster CCSD energy : -109.1181523721095203 Iter. 12: Coupled cluster CCSD energy : -109.1181520758911319 Iter. 13: Coupled cluster CCSD energy : -109.1181520855192559 CCSD energy converged to within 0.10D-07 is -109.118152085519 Final 2-norm of the CC vector function: 9.10842749D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6323949182 Total RSTAR energy: -109.2640420901 Total CCSD energy: -109.1181520855 +--------------------------------------------+ ! 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2833897319 7.7114268763 2 0.3453628611 9.3978015063 3 0.4193804539 11.4119226622 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.834762353604134 @@ 1 2 -108.772789224378698 @@ 1 3 -108.698771631584066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9543 % Double Excitation Contribution : 99.0457 % ||T1||/||T2|| : 0.0982 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 | | -0.060238 | | 2 2 | 2 1 | 28 | | 0.022527 | | 3 3 | 1 1 | 34 | | -0.060237 | | 3 3 | 2 1 | 35 | | 0.022527 | | 5 5 | 1 1 | 41 | | 0.028130 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394736 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394737 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.751564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.019537 Printed all double excitations greater than 0.199043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0254 % Double Excitation Contribution : 99.9746 % ||T1||/||T2|| : 0.0159 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 | | 0.011277 | | 3 3 | 5 1 | 38 | | 0.011277 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283142 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.566287 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283146 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283144 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.566287 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.003190 Printed all double excitations greater than 0.199975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5220 % Double Excitation Contribution : 93.4780 % ||T1||/||T2|| : 0.2641 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 | | 0.168673 | | 2 2 | 2 1 | 28 | | -0.059610 | | 3 3 | 1 1 | 34 | | -0.168672 | | 3 3 | 2 1 | 35 | | 0.059610 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.604365 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.604363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8914 Printed all single excitations greater than 0.051076 Printed all double excitations greater than 0.193368 -------------------------- 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 0.4736285322 12.8880879638 2 0.5121763513 13.9370274796 3 0.5811803754 15.8147224893 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.644523553272933 @@ 1 2 -108.605975734179310 @@ 1 3 -108.536971710157815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4203 % Double Excitation Contribution (+/-): 72.3368 % / 19.2429 % ||T1||/||T2|| : 0.3032 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 | | 0.113642 | | 3 3 | 1 1 | 34 | | 0.113642 | | 5 5 | 1 1 | 41 | | 0.223966 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.223000 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.280726 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.223000 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.280726 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.777410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.058035 Printed all double excitations greater than 0.191395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.8532 % Double Excitation Contribution (+/-): 1.0755 % / 74.0713 % ||T1||/||T2|| : 0.5751 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 | | -0.483263 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.579891 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.579891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.099706 Printed all double excitations greater than 0.173374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6003 % Double Excitation Contribution (+/-): 0.7649 % / 5.6349 % ||T1||/||T2|| : 3.8244 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 | | 0.431119 | | 5 5 | 1 1 | 41 | | 0.825913 | | 5 5 | 2 1 | 42 | | -0.215817 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.055788 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.080249 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.055788 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.080249 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.067987 | | 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.054387 | | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.097840 | | 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.054387 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.097840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.193494 Printed all double excitations greater than 0.050595 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3721715901 10.1273041296 2 0.4296248507 11.6906868776 3 0.4747562902 12.9187758183 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.745980495442083 @@ 2 2 -108.688527234852813 @@ 2 3 -108.643395795336218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4359 % Double Excitation Contribution : 73.5641 % ||T1||/||T2|| : 0.5995 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 | | 0.499101 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.645011 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.186242 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.482330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.102832 Printed all double excitations greater than 0.171539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0450 % Double Excitation Contribution : 99.9550 % ||T1||/||T2|| : 0.0212 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 | | 0.011463 | | 1 2 | 8 1 | 22 | | 0.006437 | | 2 1 | 5 2 | 12 | | 0.009785 | | 4 3 | 1 1 | 28 | | 0.011469 | | 4 3 | 2 1 | 29 | | 0.006437 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483711 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483733 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483727 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.483722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004240 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4871 % Double Excitation Contribution : 80.5129 % ||T1||/||T2|| : 0.4920 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 | | 0.431678 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182709 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.721607 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.401023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.088288 Printed all double excitations greater than 0.179458 ******************************************************************************* -------------------------- 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 1 3.70838824D-01 3.13420637D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.70838824D-01-3.13420637D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37083882 2 0.37083882 3 0.45681543 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00313421 2 -0.00313421 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3514751240 9.5641246393 2 0.3683774849 10.0240612772 3 0.4227232171 11.5028838744 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.766676961523217 @@ 2 2 -108.749774600573772 @@ 2 3 -108.695428868439237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7129 % Double Excitation Contribution (+/-): 7.4201 % / 89.8670 % ||T1||/||T2|| : 0.1670 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 | | 0.125986 | | 2 1 | 2 2 | 9 | | -0.046654 | | 6 5 | 1 1 | 31 | | -0.083212 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.611713 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.262255 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.673347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.032942 Printed all double excitations greater than 0.197268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9286 % Double Excitation Contribution (+/-): 3.0174 % / 11.0540 % ||T1||/||T2|| : 2.4712 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 | | 0.914640 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.186619 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.167024 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.229565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.185395 Printed all double excitations greater than 0.075024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.9776 % Double Excitation Contribution (+/-): 23.3548 % / 23.6675 % ||T1||/||T2|| : 1.0614 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 | | 0.716878 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.473008 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.362065 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.263776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.145571 Printed all double excitations greater than 0.137146 ******************************************************************************* -------------------------- 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 0.3721715796 10.1273038436 2 0.4296248419 11.6906866382 3 0.4747563201 12.9187766328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.745980505953057 @@ 3 2 -108.688527243650967 @@ 3 3 -108.643395765401891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.4359 % Double Excitation Contribution : 73.5641 % ||T1||/||T2|| : 0.5995 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 | | 0.499101 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.186242 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.645011 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.102832 Printed all double excitations greater than 0.171539 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0450 % Double Excitation Contribution : 99.9550 % ||T1||/||T2|| : 0.0212 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 | | -0.011463 | | 1 3 | 8 1 | 25 | | -0.006437 | | 3 1 | 5 2 | 12 | | 0.009785 | | 4 2 | 1 1 | 15 | | 0.011469 | | 4 2 | 2 1 | 16 | | 0.006437 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.483730 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.483713 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483724 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.483726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004240 Printed all double excitations greater than 0.199955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4870 % Double Excitation Contribution : 80.5130 % ||T1||/||T2|| : 0.4920 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 | | 0.431677 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182710 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.401023 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.721607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.088288 Printed all double excitations greater than 0.179458 ******************************************************************************* -------------------------- 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 1 3.70831232D-01 3.12983607D-03 *** CCRED WARNING **** COMPLEX VALUE. 2 3.70831232D-01-3.12983607D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.37083123 2 0.37083123 3 0.45682310 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 1 0.00312984 2 -0.00312984 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3514751226 9.5641246011 2 0.3683774869 10.0240613310 3 0.4227232302 11.5028842306 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.766676962925914 @@ 3 2 -108.749774598595394 @@ 3 3 -108.695428855352176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7129 % Double Excitation Contribution (+/-): 7.4201 % / 89.8670 % ||T1||/||T2|| : 0.1670 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 | | -0.125986 | | 3 1 | 2 2 | 9 | | 0.046654 | | 7 5 | 1 1 | 31 | | 0.083213 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.611691 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.262255 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.673369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.032942 Printed all double excitations greater than 0.197268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9286 % Double Excitation Contribution (+/-): 3.0174 % / 11.0540 % ||T1||/||T2|| : 2.4712 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 | | 0.914640 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.229573 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.186611 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.167024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.185395 Printed all double excitations greater than 0.075024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.9777 % Double Excitation Contribution (+/-): 23.3548 % / 23.6675 % ||T1||/||T2|| : 1.0614 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 | | 0.716878 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.362137 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.473008 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.263705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.145572 Printed all double excitations greater than 0.137146 ******************************************************************************* -------------------------- 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 0.3453626435 9.3977955838 2 0.4193789169 11.4118808369 3 0.4235048010 11.5241518542 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.772789442028412 @@ 4 2 -108.698773168636592 @@ 4 3 -108.694647284541290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0193 % Double Excitation Contribution : 99.9807 % ||T1||/||T2|| : 0.0139 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 | | -0.009814 | | 3 2 | 5 1 | 11 | | 0.009814 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492681 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492681 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492681 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.002776 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6333 % Double Excitation Contribution : 96.3667 % ||T1||/||T2|| : 0.1942 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 | | -0.125894 | | 2 3 | 2 1 | 15 | | 0.044494 | | 3 2 | 1 1 | 7 | | -0.125894 | | 3 2 | 2 1 | 8 | | 0.044494 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.532697 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.369547 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.532697 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.369547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.038122 Printed all double excitations greater than 0.196333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0309 % Double Excitation Contribution : 99.9691 % ||T1||/||T2|| : 0.0176 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 | | -0.009800 | | 2 3 | 2 1 | 15 | | 0.004032 | | 2 3 | 5 1 | 18 | | 0.005662 | | 3 2 | 1 1 | 7 | | -0.009800 | | 3 2 | 2 1 | 8 | | 0.004032 | | 3 2 | 5 1 | 11 | | 0.005662 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.395328 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.572067 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.395328 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.572067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.003515 Printed all double excitations greater than 0.199969 ******************************************************************************* -------------------------- 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 0.2819842550 7.6731819046 2 0.3420809689 9.3084966765 3 0.4414651863 12.0128787987 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.836167830494716 @@ 4 2 -108.776071116588568 @@ 4 3 -108.676686899258726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2069 % Double Excitation Contribution (+/-): 0.0679 % / 99.7252 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.029163 | | 2 3 | 5 1 | 18 | | 0.009589 | | 3 2 | 1 1 | 7 | | 0.029163 | | 3 2 | 5 1 | 11 | | 0.009589 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.490881 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.486538 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.490881 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.486538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.009098 Printed all double excitations greater than 0.199793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7447 % Double Excitation Contribution (+/-): 0.1559 % / 99.0995 % ||T1||/||T2|| : 0.0866 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 | | -0.058368 | | 3 2 | 1 1 | 7 | | 0.058368 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.495925 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.479776 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.495925 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.479776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.017259 Printed all double excitations greater than 0.199254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3925 % Double Excitation Contribution (+/-): 8.3668 % / 83.2407 % ||T1||/||T2|| : 0.3027 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 | | 0.190590 | | 2 3 | 2 1 | 15 | | -0.070452 | | 3 2 | 1 1 | 7 | | -0.190589 | | 3 2 | 2 1 | 8 | | 0.070452 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.280431 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.401235 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.415378 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.401235 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.415378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 Printed all single excitations greater than 0.057940 Printed all double excitations greater than 0.191424 ******************************************************************************* -------------------------- 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 0.1930675877 5.2536363064 2 0.3086654033 8.3992128828 3 0.5789253823 15.7533610064 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.925084497855821 @@ 5 2 -108.809486682171183 @@ 5 3 -108.539226703228422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1229 % Double Excitation Contribution : 4.8771 % ||T1||/||T2|| : 4.4163 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 | | 0.684707 | | 7 3 | 1 1 | 37 | | -0.684707 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.047472 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.079765 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.079765 | | 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.047472 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060751 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3958 % Double Excitation Contribution : 4.6042 % ||T1||/||T2|| : 4.5518 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 | | 0.662283 | | 6 2 | 1 1 | 29 | | -0.485529 | | 7 3 | 1 1 | 37 | | -0.485529 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.058252 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.045063 | | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.047790 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.047790 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.045063 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.047870 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.047870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8035 % Double Excitation Contribution : 7.1965 % ||T1||/||T2|| : 3.5911 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 | | 0.239071 | | 5 1 | 1 2 | 15 | | 0.687648 | | 5 1 | 2 2 | 16 | | 0.302122 | | 6 2 | 1 1 | 29 | | 0.352408 | | 7 3 | 1 1 | 37 | | 0.352408 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083821 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.081144 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.081144 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077125 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192669 Printed all double excitations greater than 0.053652 ******************************************************************************* -------------------------- 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 0.0446664379 1.2154356043 2 0.1147921543 3.1236534156 3 0.3188530818 8.6764337141 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.073485647571431 @@ 5 2 -109.003359931194737 @@ 5 3 -108.799299003767416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4256 % Double Excitation Contribution (+/-): 0.1630 % / 0.4114 % ||T1||/||T2|| : 13.1561 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 | | 0.693113 | | 7 3 | 1 1 | 37 | | 0.693113 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005598 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005598 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007378 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006226 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006317 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003909 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007378 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006226 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006317 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003909 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005295 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003668 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004123 | | 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003057 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005066 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003120 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004599 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004527 | | 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003484 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007196 | | 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003484 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003668 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003120 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004599 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004527 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003053 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003698 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003153 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009487 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005295 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008042 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003480 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008882 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003867 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007196 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004123 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005066 | | 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003057 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004422 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004422 | | 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003038 | | 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003038 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007897 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003636 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004522 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004522 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005099 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011692 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005408 | | 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003032 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004126 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011692 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004126 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003643 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003786 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003139 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003531 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003348 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005934 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005039 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003689 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003163 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006920 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003424 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004295 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012138 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012967 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003471 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012138 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003163 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007982 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004295 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004458 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003418 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007897 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011692 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003531 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003348 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004522 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005099 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004126 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003636 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011692 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005408 | | 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003032 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004126 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003786 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003139 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003643 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004522 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003163 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012138 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005934 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006920 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005039 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003689 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003163 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007982 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004295 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012967 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012138 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003424 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004295 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003471 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004458 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003418 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009487 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008042 | | 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003480 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008882 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003867 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003053 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003698 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.003032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3124 % Double Excitation Contribution (+/-): 0.0876 % / 0.6000 % ||T1||/||T2|| : 12.0180 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 | | -0.697626 | | 7 3 | 1 1 | 37 | | 0.697626 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.020957 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.020957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9023 % Double Excitation Contribution (+/-): 0.1780 % / 0.9196 % ||T1||/||T2|| : 9.4921 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 | | 0.952703 | | 5 1 | 2 2 | 16 | | -0.235947 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.032827 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.032827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.198899 Printed all double excitations greater than 0.020954 ******************************************************************************* -------------------------- 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 0.1928207757 5.2469202115 2 0.3703112851 10.0766826563 3 0.5951370381 16.1945026008 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.925331309808087 @@ 6 2 -108.747840800413442 @@ 6 3 -108.523015047439429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5427 % Double Excitation Contribution : 5.4573 % ||T1||/||T2|| : 4.1622 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 | | 0.964138 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065868 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119198 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.068442 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194466 Printed all double excitations greater than 0.046722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9185 % Double Excitation Contribution : 4.0815 % ||T1||/||T2|| : 4.8478 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 | | 0.951809 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.042855 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.057564 | | 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.046593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6661 % Double Excitation Contribution : 46.3339 % ||T1||/||T2|| : 1.0762 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 | | -0.702154 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.497842 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181906 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.330437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.146514 Printed all double excitations greater than 0.136138 ******************************************************************************* -------------------------- 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 0.1486103183 4.0438924686 2 0.3217635288 8.7556310074 3 0.6049722653 16.4621327486 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.969541767228648 @@ 6 2 -108.796388556702794 @@ 6 3 -108.513179820178195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8069 % Double Excitation Contribution (+/-): 0.1660 % / 1.0271 % ||T1||/||T2|| : 9.1002 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 | | 0.981857 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028399 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040790 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.028246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.1160 % / 0.8115 % ||T1||/||T2|| : 10.3349 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 | | 0.959717 | | 5 2 | 2 1 | 18 | | -0.209704 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.020316 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4751 % Double Excitation Contribution (+/-): 0.6009 % / 15.9240 % ||T1||/||T2|| : 2.2475 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 | | 0.891351 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.137924 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.127898 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.298572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.182729 Printed all double excitations greater than 0.081302 ******************************************************************************* -------------------------- 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 0.1928207757 5.2469202115 2 0.3703112851 10.0766826563 3 0.5951370381 16.1945026008 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.925331309808087 @@ 7 2 -108.747840800413442 @@ 7 3 -108.523015047439443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5427 % Double Excitation Contribution : 5.4573 % ||T1||/||T2|| : 4.1622 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 | | 0.964138 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.065868 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.068442 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119198 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.194466 Printed all double excitations greater than 0.046722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9185 % Double Excitation Contribution : 4.0815 % ||T1||/||T2|| : 4.8478 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 | | 0.951809 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.042855 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.057564 | | 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.046593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.195876 Printed all double excitations greater than 0.040405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.6661 % Double Excitation Contribution : 46.3339 % ||T1||/||T2|| : 1.0762 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 | | -0.702154 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181906 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.497842 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.330437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.146514 Printed all double excitations greater than 0.136138 ******************************************************************************* -------------------------- 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 0.1486103183 4.0438924686 2 0.3217635288 8.7556310074 3 0.6049722653 16.4621327486 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.969541767228648 @@ 7 2 -108.796388556702809 @@ 7 3 -108.513179820178209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8069 % Double Excitation Contribution (+/-): 0.1660 % / 1.0271 % ||T1||/||T2|| : 9.1002 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 | | 0.981857 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040790 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.028246 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0724 % Double Excitation Contribution (+/-): 0.1160 % / 0.8115 % ||T1||/||T2|| : 10.3349 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 | | 0.959717 | | 5 3 | 2 1 | 21 | | -0.209704 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.020316 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199070 Printed all double excitations greater than 0.019262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4751 % Double Excitation Contribution (+/-): 0.6009 % / 15.9240 % ||T1||/||T2|| : 2.2475 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 | | 0.891351 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.127898 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.137924 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.298572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.182729 Printed all double excitations greater than 0.081302 ******************************************************************************* -------------------------- 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 0.1700630791 4.6276517847 2 0.1930676227 5.2536372595 3 0.8144766420 22.1630368347 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.948089006440924 @@ 8 2 -108.925084462831705 @@ 8 3 -108.303675443549452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6819 % Double Excitation Contribution : 3.3181 % ||T1||/||T2|| : 5.3979 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 | | -0.689779 | | 7 2 | 1 1 | 7 | | 0.689779 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.040301 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.040301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1230 % Double Excitation Contribution : 4.8770 % ||T1||/||T2|| : 4.4164 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 | | 0.684708 | | 7 2 | 1 1 | 7 | | 0.684708 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.046229 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.046229 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.060750 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.060750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195062 Printed all double excitations greater than 0.044168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8593 % Double Excitation Contribution : 21.1407 % ||T1||/||T2|| : 1.9314 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 | | 0.621752 | | 7 2 | 2 1 | 8 | | 0.621782 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.127739 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.133290 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.133294 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.127734 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.119173 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.158373 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.158368 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.119169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.177606 Printed all double excitations greater than 0.091958 ******************************************************************************* -------------------------- 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 0.1147919764 3.1236485734 2 0.1541914215 4.1957620123 3 0.7284385132 19.8218202573 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.003360109143301 @@ 8 2 -108.963960664020419 @@ 8 3 -108.389713572271816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3124 % Double Excitation Contribution (+/-): 0.0876 % / 0.6000 % ||T1||/||T2|| : 12.0179 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 | | 0.697626 | | 7 2 | 1 1 | 7 | | 0.697626 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016664 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8857 % Double Excitation Contribution (+/-): 0.1031 % / 1.0113 % ||T1||/||T2|| : 9.4201 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 | | 0.697519 | | 7 2 | 1 1 | 7 | | -0.697518 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.022142 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.022142 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030116 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.198883 Printed all double excitations greater than 0.021112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4599 % Double Excitation Contribution (+/-): 0.7112 % / 95.8289 % ||T1||/||T2|| : 0.1893 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 | | 0.058315 | | 6 3 | 2 1 | 16 | | -0.051174 | | 7 2 | 2 1 | 8 | | -0.051177 | | 8 1 | 1 2 | 4 | | -0.156541 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.670390 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.670387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.037202 Printed all double excitations greater than 0.196510 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 : -109.1181520855192559 Iter. 1: Coupled cluster CC3 energy : -109.1874550751104636 Iter. 2: Coupled cluster CC3 energy : -109.1661660786694767 Iter. 3: Coupled cluster CC3 energy : -109.1683651842264879 Iter. 4: Coupled cluster CC3 energy : -109.1695412705125108 Iter. 5: Coupled cluster CC3 energy : -109.1700866864267425 Iter. 6: Coupled cluster CC3 energy : -109.1704512460687795 Iter. 7: Coupled cluster CC3 energy : -109.1706246916853615 Iter. 8: Coupled cluster CC3 energy : -109.1706442202459613 Iter. 9: Coupled cluster CC3 energy : -109.1706482532923559 Iter. 10: Coupled cluster CC3 energy : -109.1706466592399352 Iter. 11: Coupled cluster CC3 energy : -109.1706481421034596 Iter. 12: Coupled cluster CC3 energy : -109.1706483580618539 Iter. 13: Coupled cluster CC3 energy : -109.1706487275494624 Iter. 14: Coupled cluster CC3 energy : -109.1706488993451387 Iter. 15: Coupled cluster CC3 energy : -109.1706489646296347 Iter. 16: Coupled cluster CC3 energy : -109.1706489848462809 Iter. 17: Coupled cluster CC3 energy : -109.1706489860768556 CC3 energy converged to within 0.10D-07 is -109.170648986077 Final 2-norm of the CC vector function: 1.07879485D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6323949182 Total RSTAR energy: -109.1181520855 Total CC3 energy: -109.1706489861 +--------------------------------------------+ ! 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= 0.419380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2136145802 5.8127484136 2 0.2858331046 7.7779144298 3 0.3439706793 9.3599183109 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.957034405915920 @@ 1 2 -108.884815881456092 @@ 1 3 -108.826678306795017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6810 % Double Excitation Contribution : 99.3190 % ||T1||/||T2|| : 0.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 27 | | -0.051533 | | 2 2 | 2 1 | 28 | | 0.019774 | | 3 3 | 1 1 | 34 | | -0.051533 | | 3 3 | 2 1 | 35 | | 0.019774 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.393978 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200116 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.393978 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.745255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.016505 Printed all double excitations greater than 0.199318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0243 % Double Excitation Contribution : 99.9757 % ||T1||/||T2|| : 0.0156 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 | | 0.011024 | | 3 3 | 5 1 | 38 | | 0.011024 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282925 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565861 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282925 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282930 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565868 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.003118 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6450 % Double Excitation Contribution : 99.3550 % ||T1||/||T2|| : 0.0806 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 | | 0.050295 | | 2 2 | 2 1 | 28 | | -0.021399 | | 3 3 | 1 1 | 34 | | -0.050295 | | 3 3 | 2 1 | 35 | | 0.021399 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.361399 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.361397 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.532753 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.532756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9137 Printed all single excitations greater than 0.016062 Printed all double excitations greater than 0.199354 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= 0.343971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216161 5.882052 2 0.288124 7.840256 3 0.347108 9.445298 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= 0.347108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216042 5.878807 2 0.288031 7.837732 3 0.346984 9.441923 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= 0.346984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216046 5.878916 2 0.288035 7.837832 3 0.346989 9.442056 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.823659792758349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6934 % Double Excitation Contribution : 99.3066 % ||T1||/||T2|| : 0.0836 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 | | -0.052023 | | 2 2 | 2 1 | 28 | | 0.019912 | | 3 3 | 1 1 | 34 | | -0.052023 | | 3 3 | 2 1 | 35 | | 0.019912 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394129 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200064 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394129 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.745104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.016655 Printed all double excitations greater than 0.199305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0244 % Double Excitation Contribution : 99.9756 % ||T1||/||T2|| : 0.0156 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 | | 0.011036 | | 3 3 | 5 1 | 38 | | 0.011036 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282924 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565843 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282924 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282923 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565841 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.003121 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6817 % Double Excitation Contribution : 99.3183 % ||T1||/||T2|| : 0.0829 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 | | 0.051929 | | 2 2 | 2 1 | 28 | | -0.021789 | | 3 3 | 1 1 | 34 | | -0.051929 | | 3 3 | 2 1 | 35 | | 0.021789 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.362772 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.362771 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.533176 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.533177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9155 Printed all single excitations greater than 0.016513 Printed all double excitations greater than 0.199317 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= 0.288035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217952 5.930762 2 0.289745 7.884373 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= 0.289745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217898 5.929319 2 0.289697 7.883051 Converged root to diff. 0.000049 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.880952198817113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7026 % Double Excitation Contribution : 99.2974 % ||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 2 | 1 1 | 27 | | -0.052377 | | 2 2 | 2 1 | 28 | | 0.020018 | | 3 3 | 1 1 | 34 | | -0.052377 | | 3 3 | 2 1 | 35 | | 0.020018 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394261 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.200024 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394261 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.744971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.016764 Printed all double excitations greater than 0.199296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0244 % Double Excitation Contribution : 99.9756 % ||T1||/||T2|| : 0.0156 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 | | 0.011042 | | 3 3 | 5 1 | 38 | | 0.011042 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282917 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.565832 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282917 | | 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.282917 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.565831 | | 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.282917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.003123 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= 0.217898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220102 5.989271 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.220102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.220036 5.987497 Converged root to diff. 0.000065 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.950612506079892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7131 % Double Excitation Contribution : 99.2869 % ||T1||/||T2|| : 0.0847 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 | | -0.052783 | | 2 2 | 2 1 | 28 | | 0.020142 | | 3 3 | 1 1 | 34 | | -0.052783 | | 3 3 | 2 1 | 35 | | 0.020142 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.394399 | | 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.199976 | | 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.394399 | | 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.744833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.016889 Printed all double excitations greater than 0.199286 -------------------------- 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= 0.581180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3803022684 10.3485511420 2 0.4195431112 11.4163487923 3 0.5629205796 15.3178481702 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.790346717651786 @@ 1 2 -108.751105874847866 @@ 1 3 -108.607728406511441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0995 % Double Excitation Contribution (+/-): 73.6739 % / 23.2266 % ||T1||/||T2|| : 0.1788 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 | | 0.163346 | | 5 5 | 2 1 | 42 | | -0.036301 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.242372 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303889 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.242372 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303889 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.035211 Printed all double excitations greater than 0.196876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9555 % Double Excitation Contribution (+/-): 1.8276 % / 90.2170 % ||T1||/||T2|| : 0.2940 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 | | -0.267482 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.642295 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.642295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.056411 Printed all double excitations greater than 0.191880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2431 % Double Excitation Contribution (+/-): 3.1994 % / 11.5575 % ||T1||/||T2|| : 2.4034 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 | | 0.463235 | | 5 5 | 1 1 | 41 | | 0.746661 | | 5 5 | 2 1 | 42 | | -0.210960 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.083664 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.195521 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.083664 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.195521 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.141714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.184654 Printed all double excitations greater than 0.076829 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= 0.562921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381270 10.374879 2 0.420338 11.437989 3 0.563257 15.327001 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= 0.563257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.381253 10.374415 2 0.420324 11.437604 3 0.563257 15.327011 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.607391680068773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1259 % Double Excitation Contribution (+/-): 73.6554 % / 23.2187 % ||T1||/||T2|| : 0.1796 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 | | 0.163806 | | 5 5 | 2 1 | 42 | | -0.036386 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.242310 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303832 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.242310 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303832 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.035360 Printed all double excitations greater than 0.196849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9886 % Double Excitation Contribution (+/-): 1.8202 % / 90.1912 % ||T1||/||T2|| : 0.2947 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 | | -0.268094 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.642163 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.642163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.056528 Printed all double excitations greater than 0.191845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5205 % Double Excitation Contribution (+/-): 3.1025 % / 11.3770 % ||T1||/||T2|| : 2.4303 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 | | 0.462957 | | 5 5 | 1 1 | 41 | | 0.748747 | | 5 5 | 2 1 | 42 | | -0.211279 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.083161 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.193416 | | 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.083161 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.193416 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.140098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.184955 Printed all double excitations greater than 0.076104 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= 0.420324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388278 10.565584 2 0.426131 11.595621 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= 0.426131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388010 10.558292 2 0.425910 11.589608 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= 0.425910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.388020 10.558556 2 0.425918 11.589828 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.744730645004338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3296 % Double Excitation Contribution (+/-): 73.5119 % / 23.1585 % ||T1||/||T2|| : 0.1856 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 | | 0.167280 | | 5 5 | 2 1 | 42 | | -0.037026 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.241873 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303397 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.241873 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303397 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.771033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.036494 Printed all double excitations greater than 0.196642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.2657 % Double Excitation Contribution (+/-): 1.7705 % / 89.9638 % ||T1||/||T2|| : 0.3002 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 | | -0.273110 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.641065 | | 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.641065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.057500 Printed all double excitations greater than 0.191556 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.388020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389745 10.605491 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.389745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.389671 10.603500 Converged root to diff. 0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.780977536036900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3808 % Double Excitation Contribution (+/-): 73.4745 % / 23.1447 % ||T1||/||T2|| : 0.1871 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 | | 0.168102 | | 5 5 | 2 1 | 42 | | -0.037171 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.241796 | | 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.303300 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.241796 | | 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.303300 | | 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.770861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.036774 Printed all double excitations greater than 0.196590 ******************************************************************************* -------------------------- 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= 0.474756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2883487653 7.8463690394 2 0.3433527898 9.3431046819 3 0.3896899320 10.6040024622 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.882300220764208 @@ 2 2 -108.827296196310343 @@ 2 3 -108.780959054085955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6231 % Double Excitation Contribution : 90.3769 % ||T1||/||T2|| : 0.3263 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 | | 0.067620 | | 6 5 | 1 1 | 31 | | 0.296369 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.695059 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.214400 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.062042 Printed all double excitations greater than 0.190133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 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 | | 0.009797 | | 1 2 | 8 1 | 22 | | 0.005602 | | 2 1 | 5 2 | 12 | | 0.009639 | | 4 3 | 1 1 | 28 | | 0.009797 | | 4 3 | 2 1 | 29 | | 0.005602 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.490042 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.490042 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490042 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.490042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.003780 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9773 % Double Excitation Contribution : 98.0227 % ||T1||/||T2|| : 0.1420 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 | | 0.038790 | | 6 5 | 1 1 | 31 | | 0.128804 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.413134 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.826015 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.247429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.028124 Printed all double excitations greater than 0.198013 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= 0.389690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292329 7.954670 2 0.347241 9.448911 3 0.393600 10.710406 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= 0.393600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292156 7.949968 2 0.347069 9.444220 3 0.393428 10.705717 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= 0.393428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292164 7.950189 2 0.347076 9.444428 3 0.393435 10.705923 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 -108.777213559096452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9934 % Double Excitation Contribution : 90.0066 % ||T1||/||T2|| : 0.3332 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 | | 0.068635 | | 6 5 | 1 1 | 31 | | 0.302179 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.694228 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213493 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.565686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.063225 Printed all double excitations greater than 0.189744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0360 % Double Excitation Contribution : 99.9640 % ||T1||/||T2|| : 0.0190 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 | | 0.009853 | | 1 2 | 8 1 | 22 | | 0.005633 | | 2 1 | 5 2 | 12 | | 0.009647 | | 4 3 | 1 1 | 28 | | 0.009853 | | 4 3 | 2 1 | 29 | | 0.005633 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489855 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489855 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489855 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.003796 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1264 % Double Excitation Contribution : 97.8736 % ||T1||/||T2|| : 0.1474 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 | | 0.039174 | | 6 5 | 1 1 | 31 | | 0.134060 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.409097 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.825889 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.250495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.029164 Printed all double excitations greater than 0.197862 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= 0.347076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294199 8.005565 2 0.349081 9.498965 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= 0.349081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294115 8.003285 2 0.348995 9.496643 Converged root to diff. 0.000085 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.821653768302497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1855 % Double Excitation Contribution : 89.8145 % ||T1||/||T2|| : 0.3368 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 | | 0.069143 | | 6 5 | 1 1 | 31 | | 0.305154 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.693735 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.213066 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.564837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.063830 Printed all double excitations greater than 0.189541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0362 % Double Excitation Contribution : 99.9638 % ||T1||/||T2|| : 0.0190 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 | | 0.009889 | | 1 2 | 8 1 | 22 | | 0.005648 | | 2 1 | 5 2 | 12 | | 0.009652 | | 4 3 | 1 1 | 28 | | 0.009889 | | 4 3 | 2 1 | 29 | | 0.005648 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.489761 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.489761 | | 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489761 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.489761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.003805 Printed all double excitations greater than 0.199964 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296428 8.066224 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296336 8.063703 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.874313342940098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4092 % Double Excitation Contribution : 89.5908 % ||T1||/||T2|| : 0.3409 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 | | 0.069732 | | 6 5 | 1 1 | 31 | | 0.308577 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.693278 | | 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.212562 | | 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.563736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.064527 Printed all double excitations greater than 0.189305 ******************************************************************************* -------------------------- 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= 0.422723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2608927212 7.0992520738 2 0.2981143498 8.1121041100 3 0.3639368583 9.9032256787 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.909756264889168 @@ 2 2 -108.872534636309041 @@ 2 3 -108.806712127800623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4654 % Double Excitation Contribution (+/-): 7.1245 % / 90.4101 % ||T1||/||T2|| : 0.1590 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 | | 0.104558 | | 2 1 | 2 2 | 9 | | -0.043647 | | 6 5 | 1 1 | 31 | | -0.102543 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624681 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256422 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.031403 Printed all double excitations greater than 0.197519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2364 % Double Excitation Contribution (+/-): 27.8348 % / 46.9289 % ||T1||/||T2|| : 0.5810 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 | | 0.495670 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.187078 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.517527 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.543228 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.336867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.100472 Printed all double excitations greater than 0.172932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4372 % Double Excitation Contribution (+/-): 1.6053 % / 86.9575 % ||T1||/||T2|| : 0.3594 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 | | -0.068132 | | 6 5 | 1 1 | 31 | | -0.320020 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.422892 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.768478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9362 Printed all single excitations greater than 0.067638 Printed all double excitations greater than 0.188216 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= 0.363937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.263636 7.173912 2 0.301162 8.195027 3 0.322668 8.780238 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= 0.322668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265475 7.223947 2 0.303190 8.250232 3 0.324505 8.830233 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= 0.324505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265395 7.221761 2 0.303107 8.247971 3 0.324425 8.828055 Converged root to diff. 0.000080 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.846223927345648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3883 % Double Excitation Contribution (+/-): 7.1184 % / 90.4933 % ||T1||/||T2|| : 0.1564 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 | | 0.106182 | | 2 1 | 2 2 | 9 | | -0.043688 | | 6 5 | 1 1 | 31 | | -0.096768 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624912 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256358 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.030908 Printed all double excitations greater than 0.197597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9960 % Double Excitation Contribution (+/-): 27.0545 % / 45.9495 % ||T1||/||T2|| : 0.6081 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 | | 0.512651 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.188959 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.510149 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.537714 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.330548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.103915 Printed all double excitations greater than 0.170885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2124 % Double Excitation Contribution (+/-): 0.1464 % / 99.6412 % ||T1||/||T2|| : 0.0461 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 | | -0.027273 | | 1 2 | 8 1 | 22 | | -0.009986 | | 2 1 | 5 2 | 12 | | 0.018796 | | 4 3 | 1 1 | 28 | | -0.027273 | | 4 3 | 2 1 | 29 | | -0.009986 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490793 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490792 | | 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490784 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.009217 Printed all double excitations greater than 0.199788 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= 0.303107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266324 7.247050 2 0.304122 8.275586 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= 0.304122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266280 7.245858 2 0.304086 8.274589 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.866563419238105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3749 % Double Excitation Contribution (+/-): 7.1173 % / 90.5078 % ||T1||/||T2|| : 0.1560 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 | | 0.106498 | | 2 1 | 2 2 | 9 | | -0.043702 | | 6 5 | 1 1 | 31 | | -0.095679 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.624970 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256344 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.030821 Printed all double excitations greater than 0.197611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3489 % Double Excitation Contribution (+/-): 26.8992 % / 45.7519 % ||T1||/||T2|| : 0.6135 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 | | 0.515990 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.189300 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.508666 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.536571 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.329319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.104592 Printed all double excitations greater than 0.170471 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267882 7.289443 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267815 7.287623 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.902833766116231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3516 % Double Excitation Contribution (+/-): 7.1185 % / 90.5299 % ||T1||/||T2|| : 0.1552 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 | | 0.107044 | | 2 1 | 2 2 | 9 | | -0.043723 | | 6 5 | 1 1 | 31 | | -0.093762 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.625076 | | 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.256381 | | 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.030670 Printed all double excitations greater than 0.197634 ******************************************************************************* -------------------------- 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= 0.474756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2883487639 7.8463690023 2 0.3433527883 9.3431046418 3 0.3896899306 10.6040024255 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.882300222128904 @@ 3 2 -108.827296197784520 @@ 3 3 -108.780959055432859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6231 % Double Excitation Contribution : 90.3769 % ||T1||/||T2|| : 0.3263 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 | | 0.067620 | | 7 5 | 1 1 | 31 | | 0.296369 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.214400 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.695059 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.062042 Printed all double excitations greater than 0.190133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 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 | | -0.009797 | | 1 3 | 8 1 | 25 | | -0.005602 | | 3 1 | 5 2 | 12 | | 0.009639 | | 4 2 | 1 1 | 15 | | 0.009797 | | 4 2 | 2 1 | 16 | | 0.005602 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.490042 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.490042 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.490042 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.490042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.003780 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9773 % Double Excitation Contribution : 98.0227 % ||T1||/||T2|| : 0.1420 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 | | 0.038790 | | 7 5 | 1 1 | 31 | | 0.128804 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.413134 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.247429 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.826015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.028124 Printed all double excitations greater than 0.198013 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= 0.389690 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292329 7.954670 2 0.347241 9.448911 3 0.393600 10.710406 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= 0.393600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292156 7.949968 2 0.347069 9.444220 3 0.393428 10.705717 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= 0.393428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292164 7.950189 2 0.347076 9.444428 3 0.393435 10.705923 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 -108.777213559097433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9934 % Double Excitation Contribution : 90.0066 % ||T1||/||T2|| : 0.3332 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 | | 0.068635 | | 7 5 | 1 1 | 31 | | 0.302179 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213493 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.694228 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.565686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.063225 Printed all double excitations greater than 0.189744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0360 % Double Excitation Contribution : 99.9640 % ||T1||/||T2|| : 0.0190 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 | | -0.009853 | | 1 3 | 8 1 | 25 | | -0.005633 | | 3 1 | 5 2 | 12 | | 0.009647 | | 4 2 | 1 1 | 15 | | 0.009853 | | 4 2 | 2 1 | 16 | | 0.005633 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489855 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489855 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489855 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.003796 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1264 % Double Excitation Contribution : 97.8736 % ||T1||/||T2|| : 0.1474 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 | | 0.039174 | | 7 5 | 1 1 | 31 | | 0.134060 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.409097 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.250495 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.825889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.029164 Printed all double excitations greater than 0.197862 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= 0.347076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294199 8.005565 2 0.349081 9.498965 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= 0.349081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294115 8.003285 2 0.348995 9.496643 Converged root to diff. 0.000085 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.821653768302809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.1855 % Double Excitation Contribution : 89.8145 % ||T1||/||T2|| : 0.3368 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 | | 0.069143 | | 7 5 | 1 1 | 31 | | 0.305154 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.213066 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.693735 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.564837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.063830 Printed all double excitations greater than 0.189541 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0362 % Double Excitation Contribution : 99.9638 % ||T1||/||T2|| : 0.0190 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 | | -0.009889 | | 1 3 | 8 1 | 25 | | -0.005648 | | 3 1 | 5 2 | 12 | | 0.009652 | | 4 2 | 1 1 | 15 | | 0.009889 | | 4 2 | 2 1 | 16 | | 0.005648 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.489761 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.489761 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.489761 | | 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.489761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.003805 Printed all double excitations greater than 0.199964 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294115 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296428 8.066224 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.296428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.296336 8.063703 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.874313342940113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4092 % Double Excitation Contribution : 89.5908 % ||T1||/||T2|| : 0.3409 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 | | 0.069732 | | 7 5 | 1 1 | 31 | | 0.308577 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.212562 | | 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.693278 | | 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.563736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.064527 Printed all double excitations greater than 0.189305 ******************************************************************************* -------------------------- 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= 0.422723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2608926018 7.0992488240 2 0.2981143514 8.1121041532 3 0.3199261804 8.7056342123 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.909756384316651 @@ 3 2 -108.872534634723763 @@ 3 3 -108.850722805726349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4655 % Double Excitation Contribution (+/-): 7.1246 % / 90.4100 % ||T1||/||T2|| : 0.1590 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 | | -0.104555 | | 3 1 | 2 2 | 9 | | 0.043647 | | 7 5 | 1 1 | 31 | | 0.102545 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624673 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256424 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.031404 Printed all double excitations greater than 0.197519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2365 % Double Excitation Contribution (+/-): 27.8347 % / 46.9289 % ||T1||/||T2|| : 0.5810 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 | | 0.495671 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.543231 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.187077 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.517526 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.336864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.100472 Printed all double excitations greater than 0.172932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2090 % Double Excitation Contribution (+/-): 0.1467 % / 99.6443 % ||T1||/||T2|| : 0.0458 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 | | 0.026992 | | 1 3 | 8 1 | 25 | | 0.009952 | | 3 1 | 5 2 | 12 | | 0.018771 | | 4 2 | 1 1 | 15 | | -0.026993 | | 4 2 | 2 1 | 16 | | -0.009953 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490861 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490862 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490864 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.009144 Printed all double excitations greater than 0.199791 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= 0.319926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265594 7.227191 2 0.303323 8.253850 3 0.324625 8.833489 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= 0.324625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265389 7.221603 2 0.303096 8.247673 3 0.324420 8.827916 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= 0.324420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265398 7.221848 2 0.303104 8.247879 3 0.324429 8.828160 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.846220065454261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3874 % Double Excitation Contribution (+/-): 7.1237 % / 90.4888 % ||T1||/||T2|| : 0.1564 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 | | -0.106161 | | 3 1 | 2 2 | 9 | | 0.043685 | | 7 5 | 1 1 | 31 | | 0.096748 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624948 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256457 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.030903 Printed all double excitations greater than 0.197598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.9757 % Double Excitation Contribution (+/-): 27.0642 % / 45.9601 % ||T1||/||T2|| : 0.6078 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 | | 0.512457 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.537765 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.189034 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.510240 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.330589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.103876 Printed all double excitations greater than 0.170908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2124 % Double Excitation Contribution (+/-): 0.1464 % / 99.6412 % ||T1||/||T2|| : 0.0461 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 | | 0.027274 | | 1 3 | 8 1 | 25 | | 0.009987 | | 3 1 | 5 2 | 12 | | 0.018796 | | 4 2 | 1 1 | 15 | | -0.027274 | | 4 2 | 2 1 | 16 | | -0.009987 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.490787 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.490787 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490787 | | 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.490787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.009217 Printed all double excitations greater than 0.199787 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= 0.303104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266324 7.247057 2 0.304122 8.275571 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= 0.304122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266281 7.245863 2 0.304085 8.274572 Converged root to diff. 0.000037 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.866564060200062 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3749 % Double Excitation Contribution (+/-): 7.1173 % / 90.5078 % ||T1||/||T2|| : 0.1560 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 | | -0.106500 | | 3 1 | 2 2 | 9 | | 0.043703 | | 7 5 | 1 1 | 31 | | 0.095676 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.624969 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256344 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.030821 Printed all double excitations greater than 0.197611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.3485 % Double Excitation Contribution (+/-): 26.8997 % / 45.7519 % ||T1||/||T2|| : 0.6135 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 | | 0.515986 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.536568 | | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.189305 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.508671 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.329320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.104592 Printed all double excitations greater than 0.170472 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267882 7.289443 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.267882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.267815 7.287623 Converged root to diff. 0.000067 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.902833770512515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3516 % Double Excitation Contribution (+/-): 7.1185 % / 90.5299 % ||T1||/||T2|| : 0.1552 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 | | -0.107044 | | 3 1 | 2 2 | 9 | | 0.043723 | | 7 5 | 1 1 | 31 | | 0.093761 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.625076 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.256382 | | 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.668742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.030670 Printed all double excitations greater than 0.197634 ******************************************************************************* -------------------------- 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= 0.423505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2857051435 7.7744324301 2 0.3437936405 9.3551008413 3 0.3555625382 9.6753488368 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.884943842591895 @@ 4 2 -108.826855345550797 @@ 4 3 -108.815086447906168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | -0.009593 | | 3 2 | 5 1 | 11 | | 0.009593 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492412 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492412 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492412 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.002713 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3369 % Double Excitation Contribution : 99.6631 % ||T1||/||T2|| : 0.0581 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 | | -0.036339 | | 2 3 | 2 1 | 15 | | 0.015476 | | 3 2 | 1 1 | 7 | | -0.036339 | | 3 2 | 2 1 | 8 | | 0.015476 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.270290 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.647234 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.647234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.011608 Printed all double excitations greater than 0.199663 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3207 % Double Excitation Contribution : 98.6793 % ||T1||/||T2|| : 0.1157 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 | | -0.074787 | | 2 3 | 2 1 | 15 | | 0.029225 | | 3 2 | 1 1 | 7 | | -0.074787 | | 3 2 | 2 1 | 8 | | 0.029225 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.663947 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.663947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.022985 Printed all double excitations greater than 0.198675 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= 0.355563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287780 7.830902 2 0.346639 9.432536 3 0.357741 9.734624 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= 0.357741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287715 7.829126 2 0.346552 9.430164 3 0.357673 9.732774 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.812976117037365 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | -0.009602 | | 3 2 | 5 1 | 11 | | 0.009602 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492401 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492401 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492401 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.002716 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3541 % Double Excitation Contribution : 99.6459 % ||T1||/||T2|| : 0.0596 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 | | -0.037402 | | 2 3 | 2 1 | 15 | | 0.015725 | | 3 2 | 1 1 | 7 | | -0.037402 | | 3 2 | 2 1 | 8 | | 0.015725 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.264205 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.648494 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.648494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.011901 Printed all double excitations greater than 0.199646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3587 % Double Excitation Contribution : 98.6413 % ||T1||/||T2|| : 0.1174 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 | | -0.075947 | | 2 3 | 2 1 | 15 | | 0.029456 | | 3 2 | 1 1 | 7 | | -0.075947 | | 3 2 | 2 1 | 8 | | 0.029456 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.664168 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.664168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.023313 Printed all double excitations greater than 0.198637 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= 0.346552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288048 7.838186 2 0.347004 9.442468 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= 0.347004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288035 7.837820 2 0.346986 9.441975 Converged root to diff. 0.000018 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.823662777555697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0184 % Double Excitation Contribution : 99.9816 % ||T1||/||T2|| : 0.0136 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 | | -0.009601 | | 3 2 | 5 1 | 11 | | 0.009601 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492400 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492400 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492400 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.002716 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3573 % Double Excitation Contribution : 99.6427 % ||T1||/||T2|| : 0.0599 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 | | -0.037598 | | 2 3 | 2 1 | 15 | | 0.015762 | | 3 2 | 1 1 | 7 | | -0.037598 | | 3 2 | 2 1 | 8 | | 0.015762 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.263503 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.648648 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.648648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.011955 Printed all double excitations greater than 0.199642 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289746 7.884378 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289697 7.883048 Converged root to diff. 0.000049 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.880952305391730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0185 % Double Excitation Contribution : 99.9815 % ||T1||/||T2|| : 0.0136 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 | | -0.009609 | | 3 2 | 5 1 | 11 | | 0.009609 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.492391 | | 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.492391 | | 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.492391 | | 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.492391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.002718 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= 0.441465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2157462580 5.8707543181 2 0.2679830529 7.2921898151 3 0.3690794287 10.0431621383 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.954902728083184 @@ 4 2 -108.902665933145840 @@ 4 3 -108.801569557378230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1988 % Double Excitation Contribution (+/-): 0.0624 % / 99.7388 % ||T1||/||T2|| : 0.0446 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 | | 0.028810 | | 2 3 | 5 1 | 18 | | 0.009389 | | 3 2 | 1 1 | 7 | | 0.028810 | | 3 2 | 5 1 | 11 | | 0.009389 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485505 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490709 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485505 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.008918 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5663 % Double Excitation Contribution (+/-): 0.1954 % / 99.2382 % ||T1||/||T2|| : 0.0755 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 | | -0.050999 | | 3 2 | 1 1 | 7 | | 0.050999 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.465769 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503063 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.465769 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.015051 Printed all double excitations greater than 0.199433 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7235 % Double Excitation Contribution (+/-): 8.2111 % / 89.0654 % ||T1||/||T2|| : 0.1673 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 | | 0.105303 | | 2 3 | 2 1 | 15 | | -0.046815 | | 3 2 | 1 1 | 7 | | -0.105303 | | 3 2 | 2 1 | 8 | | 0.046815 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.493763 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.414655 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.327162 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.414655 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.327162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9101 Printed all single excitations greater than 0.033006 Printed all double excitations greater than 0.197258 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= 0.369079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218170 5.936715 2 0.270815 7.369247 3 0.372074 10.124642 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= 0.372074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218072 5.934044 2 0.270702 7.366189 3 0.371955 10.121406 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= 0.371955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218076 5.934151 2 0.270707 7.366312 3 0.371959 10.121526 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.798689741511282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1986 % Double Excitation Contribution (+/-): 0.0624 % / 99.7391 % ||T1||/||T2|| : 0.0446 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 | | 0.028780 | | 2 3 | 5 1 | 18 | | 0.009399 | | 3 2 | 1 1 | 7 | | 0.028780 | | 3 2 | 5 1 | 11 | | 0.009399 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485572 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490630 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485572 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.008912 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5700 % Double Excitation Contribution (+/-): 0.1914 % / 99.2386 % ||T1||/||T2|| : 0.0757 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 | | -0.051151 | | 3 2 | 1 1 | 7 | | 0.051151 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.467124 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.502146 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.467124 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.502146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.015099 Printed all double excitations greater than 0.199429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8885 % Double Excitation Contribution (+/-): 8.2936 % / 88.8179 % ||T1||/||T2|| : 0.1725 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 | | 0.108747 | | 2 3 | 2 1 | 15 | | -0.047644 | | 3 2 | 1 1 | 7 | | -0.108747 | | 3 2 | 2 1 | 8 | | 0.047644 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.483348 | | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.414869 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.332404 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.414869 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.332404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9094 Printed all single excitations greater than 0.033991 Printed all double excitations greater than 0.197090 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= 0.270707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221262 6.020845 2 0.274395 7.466659 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= 0.274395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221149 6.017783 2 0.274265 7.463143 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= 0.274265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221153 6.017890 2 0.274270 7.463265 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.896379023655257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1987 % Double Excitation Contribution (+/-): 0.0622 % / 99.7391 % ||T1||/||T2|| : 0.0446 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 | | 0.028786 | | 2 3 | 5 1 | 18 | | 0.009410 | | 3 2 | 1 1 | 7 | | 0.028786 | | 3 2 | 5 1 | 11 | | 0.009410 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485841 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490350 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485841 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.008916 Printed all double excitations greater than 0.199801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5748 % Double Excitation Contribution (+/-): 0.1865 % / 99.2386 % ||T1||/||T2|| : 0.0760 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 | | -0.051353 | | 3 2 | 1 1 | 7 | | 0.051353 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.468897 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.500896 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.468897 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.500896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.015164 Printed all double excitations greater than 0.199424 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222740 6.061054 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.222740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222693 6.059782 Converged root to diff. 0.000047 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.947956092319629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1987 % Double Excitation Contribution (+/-): 0.0622 % / 99.7391 % ||T1||/||T2|| : 0.0446 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 | | 0.028776 | | 2 3 | 5 1 | 18 | | 0.009416 | | 3 2 | 1 1 | 7 | | 0.028776 | | 3 2 | 5 1 | 11 | | 0.009416 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.485890 | | 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490292 | | 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.485890 | | 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.008914 Printed all double excitations greater than 0.199801 ******************************************************************************* -------------------------- 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= 0.578925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473331667 4.0091394066 2 0.1815892262 4.9412942032 3 0.4674284457 12.7193750254 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.023315819351282 @@ 5 2 -108.989059759851500 @@ 5 3 -108.703220540421839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2146 % Double Excitation Contribution : 3.7854 % ||T1||/||T2|| : 5.0416 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 | | 0.691394 | | 7 3 | 1 1 | 37 | | -0.691394 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043570 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.071130 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043570 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.071130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.196178 Printed all double excitations greater than 0.038912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6823 % Double Excitation Contribution : 3.3177 % ||T1||/||T2|| : 5.3983 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 | | 0.335857 | | 6 2 | 1 1 | 29 | | -0.640841 | | 7 3 | 1 1 | 37 | | -0.640841 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.038878 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.038878 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061617 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.196654 Printed all double excitations greater than 0.036429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0635 % Double Excitation Contribution : 7.9365 % ||T1||/||T2|| : 3.4059 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 | | 0.881573 | | 6 2 | 1 1 | 29 | | 0.196524 | | 7 3 | 1 1 | 37 | | 0.196524 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104476 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.061701 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.078836 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.078836 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.078605 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.078605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.191899 Printed all double excitations greater than 0.056344 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= 0.467428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154558 4.205724 2 0.203726 5.543660 3 0.476399 12.963487 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= 0.476399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154029 4.191346 2 0.202188 5.501803 3 0.475726 12.945156 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= 0.475726 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154067 4.192386 2 0.202294 5.504700 3 0.475772 12.946404 Converged root to diff. -0.000046 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.694877383858824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1439 % Double Excitation Contribution : 3.8561 % ||T1||/||T2|| : 4.9933 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 | | 0.690998 | | 7 3 | 1 1 | 37 | | -0.690998 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043434 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.070775 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043434 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.070775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5833 % Double Excitation Contribution : 3.4167 % ||T1||/||T2|| : 5.3167 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 | | 0.375230 | | 6 2 | 1 1 | 29 | | -0.628872 | | 7 3 | 1 1 | 37 | | -0.628872 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039920 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039920 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061461 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196554 Printed all double excitations greater than 0.036969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0611 % Double Excitation Contribution : 7.9389 % ||T1||/||T2|| : 3.4053 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 | | 0.869081 | | 6 2 | 1 1 | 29 | | 0.215660 | | 7 3 | 1 1 | 37 | | 0.215660 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104027 | | 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.061521 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079564 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079564 | | 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.079679 | | 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.079679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.191897 Printed all double excitations greater than 0.056352 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= 0.202294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167166 4.548829 2 0.236886 6.445997 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= 0.236886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165790 4.511365 2 0.233587 6.356217 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= 0.233587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165922 4.514964 2 0.233912 6.365078 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= 0.233912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165909 4.514620 2 0.233884 6.364313 Converged root to diff. 0.000028 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.936764772768740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0151 % Double Excitation Contribution : 3.9849 % ||T1||/||T2|| : 4.9086 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 | | 0.690268 | | 7 3 | 1 1 | 37 | | -0.690268 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.043398 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.043398 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043074 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069975 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.043074 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3599 % Double Excitation Contribution : 3.6401 % ||T1||/||T2|| : 5.1451 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 | | 0.443152 | | 6 2 | 1 1 | 29 | | -0.604589 | | 7 3 | 1 1 | 37 | | -0.604589 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.041102 | | 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.041779 | | 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.041779 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.060486 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.060486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.165909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168546 4.586360 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168449 4.583740 Converged root to diff. 0.000096 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.002199621869877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9879 % Double Excitation Contribution : 4.0121 % ||T1||/||T2|| : 4.8912 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 | | 0.690107 | | 7 3 | 1 1 | 37 | | -0.690107 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.044690 | | 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.044690 | | 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.042968 | | 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.069771 | | 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.042968 | | 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.069771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040061 ******************************************************************************* -------------------------- 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= 0.318853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0503513378 1.3701295981 2 0.1020699209 2.7774638336 3 0.3104737589 8.4484207394 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.120297648288073 @@ 5 2 -109.068579065187393 @@ 5 3 -108.860175227218107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3626 % Double Excitation Contribution (+/-): 0.1503 % / 0.4871 % ||T1||/||T2|| : 12.4852 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 | | 0.695494 | | 7 3 | 1 1 | 37 | | 0.695494 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005395 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005395 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007208 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006285 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006335 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003893 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007208 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006285 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006335 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003893 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009153 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004882 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003466 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003810 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004333 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005193 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003216 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003372 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004916 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004832 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010800 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003216 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003810 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003372 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004916 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004832 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003284 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004247 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003524 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004392 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009153 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006051 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009522 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004352 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010800 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004333 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005193 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004882 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003466 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004070 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004760 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004760 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005221 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012550 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005722 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004248 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012550 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004248 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003845 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004328 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003615 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003845 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003894 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005509 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005124 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003763 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003226 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006921 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003534 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004400 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012971 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015548 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004006 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012971 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003226 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008313 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004400 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004672 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003525 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012550 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003845 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003894 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004760 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005221 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004248 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004070 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012550 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005722 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004328 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003615 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003845 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004760 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003226 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012971 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005509 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006921 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005124 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003763 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003226 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008313 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004400 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015548 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012971 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003534 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004400 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004006 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004672 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003525 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004392 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006051 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009522 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004352 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003284 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004247 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3566 % Double Excitation Contribution (+/-): 0.1005 % / 0.5430 % ||T1||/||T2|| : 12.4265 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 | | -0.699867 | | 7 3 | 1 1 | 37 | | 0.699867 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004998 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004998 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006720 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005708 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006543 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003613 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006720 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005708 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006543 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003613 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010548 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009379 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003636 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005148 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003763 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012952 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005192 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004266 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004292 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004626 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004333 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009335 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004919 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004118 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003763 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004333 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005289 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004292 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004919 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004118 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006150 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010548 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003501 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009379 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003636 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012952 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005192 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009335 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004266 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004626 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005148 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003801 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003801 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007594 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003884 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003943 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004365 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012481 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005693 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004269 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004057 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003577 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003451 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003684 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003901 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003619 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003571 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003740 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003426 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003327 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006293 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004074 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003502 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012716 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005262 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005520 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015182 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003875 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003525 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004197 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003677 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004465 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003466 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007594 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003901 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003619 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003943 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004365 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003884 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012481 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005693 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004269 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003451 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003684 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004057 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003577 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003525 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004197 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003677 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003571 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006293 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003740 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003426 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003327 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004074 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005262 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005520 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015182 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012716 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003502 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003875 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004465 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003466 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005875 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006626 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007906 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004839 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005652 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007355 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003594 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005875 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006626 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006150 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007906 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003501 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003594 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004839 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005652 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199356 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7575 % Double Excitation Contribution (+/-): 0.1842 % / 1.0584 % ||T1||/||T2|| : 8.9152 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 | | 0.956732 | | 5 1 | 2 2 | 16 | | -0.219097 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034597 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022294 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= 0.310474 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050419 1.371957 2 0.102329 2.784517 3 0.310584 8.451415 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= 0.310584 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.050418 1.371934 2 0.102326 2.784427 3 0.310582 8.451376 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.860066641016303 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3625 % Double Excitation Contribution (+/-): 0.1503 % / 0.4871 % ||T1||/||T2|| : 12.4850 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 | | 0.695487 | | 7 3 | 1 1 | 37 | | 0.695487 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005395 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005395 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007208 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006286 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006334 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003894 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007208 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006286 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006334 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003894 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009153 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004886 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003467 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003810 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004332 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005193 | | 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.003217 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003372 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004916 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004831 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010800 | | 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003217 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003810 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003372 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004916 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004831 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003284 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004247 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003524 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004392 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009153 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006051 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009522 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004352 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010800 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004332 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005193 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004886 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003467 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004237 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004237 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004070 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004761 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004761 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005222 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012550 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005722 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004248 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012550 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004248 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003845 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004329 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003615 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003845 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003894 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005509 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005125 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003763 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003226 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006921 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003534 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004400 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012970 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015550 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004006 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012970 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003226 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008312 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004400 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004672 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003525 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012550 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003845 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003894 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004761 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005222 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004248 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004070 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012550 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005722 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004248 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004329 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003615 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003845 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004761 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003226 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012970 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005509 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006921 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005125 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003763 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003226 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008312 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004400 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015550 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012970 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003534 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004400 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004006 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004672 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003525 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004392 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006051 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009522 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004352 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003284 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004247 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199362 Printed all double excitations greater than 0.003194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.7844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3564 % Double Excitation Contribution (+/-): 0.1004 % / 0.5432 % ||T1||/||T2|| : 12.4248 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 | | -0.699860 | | 7 3 | 1 1 | 37 | | 0.699860 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004999 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004999 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006728 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005716 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006545 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003616 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006728 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005716 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006545 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003616 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010599 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009405 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003651 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005147 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003763 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012954 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005192 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004261 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004291 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004626 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004333 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005288 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009324 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004919 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004117 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003763 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004333 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005288 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004291 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004919 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004117 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006140 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010599 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003499 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009405 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003651 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012954 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005192 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009324 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004261 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004626 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005147 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003802 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003802 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007595 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003884 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003942 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004365 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012479 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005692 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004270 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004057 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003576 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003452 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003682 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003900 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003617 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003579 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003742 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003429 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003327 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006297 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004073 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003501 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012714 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005262 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005510 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015168 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003874 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003525 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004196 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003676 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004467 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003465 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007595 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003900 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003617 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003942 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004365 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003884 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012479 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005692 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004270 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003452 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003682 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004057 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003576 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003525 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004196 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003676 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003579 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006297 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003742 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003429 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003327 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004073 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005262 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005510 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015168 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012714 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003501 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003874 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004467 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003465 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005875 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006626 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007900 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004839 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005652 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007355 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003592 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005875 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006626 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006140 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007900 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003499 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003592 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004839 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005652 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.003209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7575 % Double Excitation Contribution (+/-): 0.1842 % / 1.0583 % ||T1||/||T2|| : 8.9152 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 | | 0.956726 | | 5 1 | 2 2 | 16 | | -0.219095 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034597 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022294 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= 0.102326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052089 1.417423 2 0.107910 2.936377 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= 0.107910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052054 1.416461 2 0.107784 2.932939 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= 0.107784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052055 1.416483 2 0.107786 2.933017 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.062862582528197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3672 % Double Excitation Contribution (+/-): 0.1494 % / 0.4835 % ||T1||/||T2|| : 12.5306 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 | | 0.695204 | | 7 3 | 1 1 | 37 | | 0.695204 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005452 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005452 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007288 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006331 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006355 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003915 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007288 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006331 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006355 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003915 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009033 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004594 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003391 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003801 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004318 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005202 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003350 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004881 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004788 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010701 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003801 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003350 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004881 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004788 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003269 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004210 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003509 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004465 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009033 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006104 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009399 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004313 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010701 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004318 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005202 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004594 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003391 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004272 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004272 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004041 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004766 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004766 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005236 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012511 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005707 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004243 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012511 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004243 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003834 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004300 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003578 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003826 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003853 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005516 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005111 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003756 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003219 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006922 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003530 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004396 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012935 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015366 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003972 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012935 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003219 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004396 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004671 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003527 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012511 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003826 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003853 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004766 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005236 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004243 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004041 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012511 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005707 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004243 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004300 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003578 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003834 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004766 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003219 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012935 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005516 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006922 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005111 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003756 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003219 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004396 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015366 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012935 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003530 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004396 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003972 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004671 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003527 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004465 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006104 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009399 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004313 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003269 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004210 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3524 % Double Excitation Contribution (+/-): 0.0987 % / 0.5490 % ||T1||/||T2|| : 12.3858 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 | | -0.699668 | | 7 3 | 1 1 | 37 | | 0.699668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.005064 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005064 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006886 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.005803 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006595 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.003649 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006886 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005803 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006595 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003649 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011583 | | 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009973 | | 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003925 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004794 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003756 | | 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012937 | | 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005169 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004241 | | 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.004271 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004632 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004306 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005260 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.009205 | | 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004896 | | 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004099 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003756 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004306 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005260 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.004271 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004896 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004099 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005861 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011583 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003407 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009973 | | 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.003925 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012937 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005169 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009205 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004241 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004632 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004794 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003834 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003834 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.007603 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003874 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.003942 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004367 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012455 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.005690 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004269 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.004059 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | 0.003569 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.003448 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003646 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003913 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.003604 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.003674 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003756 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.003441 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003328 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.006365 | | 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.004071 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | 0.003501 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.004380 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012685 | | 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005292 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005071 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.015098 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.003864 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003531 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004196 | | 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003664 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.004473 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003472 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007603 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003913 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003604 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003942 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004367 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003874 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012455 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005690 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004269 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003448 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003646 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.004059 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | -0.003569 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003531 | | 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004196 | | 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003664 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003674 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006365 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003756 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003441 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003328 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.004071 | | 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005292 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004380 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005071 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015098 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012685 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003501 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003864 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004473 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003472 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005871 | | 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006620 | | 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.007848 | | 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004829 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005645 | | 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007345 | | 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003561 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005871 | | 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006620 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005861 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.007848 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003407 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003561 | | 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004829 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005645 | | 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003219 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052434 1.426809 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.052434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.052432 1.426747 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.118216997708629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.4267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3680 % Double Excitation Contribution (+/-): 0.1492 % / 0.4828 % ||T1||/||T2|| : 12.5395 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 | | 0.695146 | | 7 3 | 1 1 | 37 | | 0.695146 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005467 | | 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005467 | | 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.007310 | | 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006343 | | 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006362 | | 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003920 | | 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.007310 | | 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006343 | | 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006362 | | 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003920 | | 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009008 | | 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004540 | | 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003376 | | 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003800 | | 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004310 | | 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005204 | | 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003347 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004872 | | 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004777 | | 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010681 | | 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003800 | | 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003347 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004872 | | 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004777 | | 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003266 | | 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004203 | | 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003507 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004482 | | 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009008 | | 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006112 | | 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009370 | | 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004305 | | 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010681 | | 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004310 | | 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005204 | | 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004540 | | 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003376 | | 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004282 | | 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004282 | | 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008264 | | 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004034 | | 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004767 | | 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004767 | | 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005238 | | 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012502 | | 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.005703 | | 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004242 | | 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012502 | | 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004242 | | 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003832 | | 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004294 | | 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003570 | | 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003823 | | 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003843 | | 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005518 | | 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005109 | | 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003752 | | 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003218 | | 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006920 | | 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.003529 | | 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004395 | | 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012926 | | 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015328 | | 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003966 | | 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012926 | | 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003218 | | 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008279 | | 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004395 | | 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004673 | | 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003526 | | 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008264 | | 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012502 | | 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003823 | | 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003843 | | 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004767 | | 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005238 | | 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004242 | | 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004034 | | 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012502 | | 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.005703 | | 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004242 | | 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004294 | | 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003570 | | 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003832 | | 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004767 | | 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003218 | | 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012926 | | 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005518 | | 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006920 | | 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005109 | | 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.003752 | | 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003218 | | 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008279 | | 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004395 | | 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015328 | | 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012926 | | 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.003529 | | 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004395 | | 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003966 | | 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004673 | | 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003526 | | 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004482 | | 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006112 | | 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009370 | | 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004305 | | 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003266 | | 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004203 | | 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199367 Printed all double excitations greater than 0.003180 ******************************************************************************* -------------------------- 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= 0.595137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1677173661 4.5638216876 2 0.3384595912 9.2099539770 3 0.5267665361 14.3340466027 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.002931619976820 @@ 6 2 -108.832189394827594 @@ 6 3 -108.643882449979117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6858 % Double Excitation Contribution : 5.3142 % ||T1||/||T2|| : 4.2211 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 | | 0.967889 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073723 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.112892 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.063588 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6612 % Double Excitation Contribution : 4.3388 % ||T1||/||T2|| : 4.6955 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 | | 0.957664 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050889 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.079297 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0410 % Double Excitation Contribution : 64.9590 % ||T1||/||T2|| : 0.7345 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 | | -0.563332 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.603271 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.239963 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.399775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.118391 Printed all double excitations greater than 0.161194 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= 0.526767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170481 4.639036 2 0.341432 9.290832 3 0.530512 14.435972 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= 0.530512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170341 4.635211 2 0.341280 9.286689 3 0.530318 14.430688 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= 0.530318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170348 4.635402 2 0.341287 9.286897 3 0.530329 14.431000 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.640319489232709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6233 % Double Excitation Contribution : 5.3767 % ||T1||/||T2|| : 4.1951 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 | | 0.967480 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073678 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.114463 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.064675 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6724 % Double Excitation Contribution : 4.3276 % ||T1||/||T2|| : 4.7018 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 | | 0.957439 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050633 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078540 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7650 % Double Excitation Contribution : 64.2350 % ||T1||/||T2|| : 0.7462 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 | | -0.569101 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.599118 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.236252 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.399222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.119608 Printed all double excitations greater than 0.160293 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= 0.341287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176451 4.801470 2 0.348034 9.470488 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= 0.348034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176265 4.796418 2 0.347826 9.464833 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= 0.347826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176271 4.796568 2 0.347832 9.465003 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.822816532110750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5000 % Double Excitation Contribution : 5.5000 % ||T1||/||T2|| : 4.1451 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 | | 0.966636 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073456 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117619 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066760 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6990 % Double Excitation Contribution : 4.3010 % ||T1||/||T2|| : 4.7171 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 | | 0.956925 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049999 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.076728 | | 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.041810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180499 4.911622 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180406 4.909102 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.990242801675819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4354 % Double Excitation Contribution : 5.5646 % ||T1||/||T2|| : 4.1195 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 | | 0.966146 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073180 | | 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119372 | | 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.067872 | | 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.053788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 ******************************************************************************* -------------------------- 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= 0.604972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281511389 3.4871698769 2 0.2975680815 8.0972393934 3 0.5246048416 14.2752239034 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.042497847200650 @@ 6 2 -108.873080904612067 @@ 6 3 -108.646044144468988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.2069 % / 1.0044 % ||T1||/||T2|| : 9.0307 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 | | 0.985527 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026207 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040441 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0063 % Double Excitation Contribution (+/-): 0.1212 % / 0.8725 % ||T1||/||T2|| : 9.9818 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 | | 0.967639 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024986 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.028677 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022898 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0600 % Double Excitation Contribution (+/-): 10.9585 % / 70.9816 % ||T1||/||T2|| : 0.4695 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 | | -0.129791 | | 6 1 | 1 1 | 1 | | 0.388727 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.576396 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.304148 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.558472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.084994 Printed all double excitations greater than 0.181041 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= 0.524605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131104 3.567518 2 0.300546 8.178275 3 0.529771 14.415796 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= 0.529771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130929 3.562765 2 0.300369 8.173446 3 0.529459 14.407314 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= 0.529459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130940 3.563045 2 0.300379 8.173727 3 0.529478 14.407822 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.641171240627941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7811 % Double Excitation Contribution (+/-): 0.2051 % / 1.0138 % ||T1||/||T2|| : 9.0024 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 | | 0.985344 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025941 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040946 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0102 % Double Excitation Contribution (+/-): 0.1207 % / 0.8692 % ||T1||/||T2|| : 10.0013 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 | | 0.967331 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024808 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.028433 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022730 | | 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.020162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1312 % Double Excitation Contribution (+/-): 10.4079 % / 69.4608 % ||T1||/||T2|| : 0.5020 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 | | -0.130509 | | 6 1 | 1 1 | 1 | | 0.414545 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.563558 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.296450 | | 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.559780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.089736 Printed all double excitations greater than 0.178739 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= 0.300379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137378 3.738242 2 0.307094 8.356465 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= 0.307094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137222 3.734007 2 0.306930 8.351984 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= 0.306930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137226 3.734108 2 0.306934 8.352090 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.863715321699900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7687 % Double Excitation Contribution (+/-): 0.2004 % / 1.0310 % ||T1||/||T2|| : 8.9562 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 | | 0.984930 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025303 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041871 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0200 % Double Excitation Contribution (+/-): 0.1195 % / 0.8605 % ||T1||/||T2|| : 10.0519 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 | | 0.966584 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024357 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027819 | | 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019799 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140770 3.830533 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140706 3.828818 Converged root to diff. 0.000063 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.029942509098433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.1974 % / 1.0374 % ||T1||/||T2|| : 8.9436 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 | | 0.984704 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024930 | | 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.022906 | | 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.042233 | | 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 ******************************************************************************* -------------------------- 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= 0.595137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1677173661 4.5638216876 2 0.3384595912 9.2099539770 3 0.5267665361 14.3340466027 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.002931619976835 @@ 7 2 -108.832189394827594 @@ 7 3 -108.643882449979117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6858 % Double Excitation Contribution : 5.3142 % ||T1||/||T2|| : 4.2211 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 | | 0.967889 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073723 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.063588 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.112892 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194613 Printed all double excitations greater than 0.046105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6612 % Double Excitation Contribution : 4.3388 % ||T1||/||T2|| : 4.6955 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 | | 0.957664 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050889 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.079297 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.0410 % Double Excitation Contribution : 64.9590 % ||T1||/||T2|| : 0.7345 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 | | -0.563332 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.239963 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.603271 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.399775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.118391 Printed all double excitations greater than 0.161194 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= 0.526767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170481 4.639036 2 0.341432 9.290832 3 0.530512 14.435972 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= 0.530512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170341 4.635211 2 0.341280 9.286689 3 0.530318 14.430688 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= 0.530318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170348 4.635402 2 0.341287 9.286897 3 0.530329 14.431000 Converged root to diff. -0.000011 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.640319489232709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6233 % Double Excitation Contribution : 5.3767 % ||T1||/||T2|| : 4.1951 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 | | 0.967480 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073678 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.064675 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.114463 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194549 Printed all double excitations greater than 0.046375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6724 % Double Excitation Contribution : 4.3276 % ||T1||/||T2|| : 4.7018 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 | | 0.957439 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.050633 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078540 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.7650 % Double Excitation Contribution : 64.2350 % ||T1||/||T2|| : 0.7462 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 | | -0.569101 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.236252 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.599118 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.399222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.119608 Printed all double excitations greater than 0.160293 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= 0.341287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176451 4.801470 2 0.348034 9.470488 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= 0.348034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176265 4.796418 2 0.347826 9.464833 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= 0.347826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176271 4.796568 2 0.347832 9.465003 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.822816532110750 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5000 % Double Excitation Contribution : 5.5000 % ||T1||/||T2|| : 4.1451 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 | | 0.966636 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073456 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066760 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117619 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046904 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6990 % Double Excitation Contribution : 4.3010 % ||T1||/||T2|| : 4.7171 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 | | 0.956925 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.049999 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.076728 | | 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.041810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195652 Printed all double excitations greater than 0.041478 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180499 4.911622 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180406 4.909102 Converged root to diff. 0.000093 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.990242801675819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4354 % Double Excitation Contribution : 5.5646 % ||T1||/||T2|| : 4.1195 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 | | 0.966146 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.073180 | | 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.067872 | | 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119372 | | 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.053788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194356 Printed all double excitations greater than 0.047179 ******************************************************************************* -------------------------- 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= 0.604972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1281511389 3.4871698769 2 0.2975680815 8.0972393934 3 0.5246048416 14.2752239034 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.042497847200650 @@ 7 2 -108.873080904612067 @@ 7 3 -108.646044144469002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7887 % Double Excitation Contribution (+/-): 0.2069 % / 1.0044 % ||T1||/||T2|| : 9.0307 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 | | 0.985527 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026207 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040441 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0063 % Double Excitation Contribution (+/-): 0.1212 % / 0.8725 % ||T1||/||T2|| : 9.9818 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 | | 0.967639 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024986 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.028677 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022898 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.0600 % Double Excitation Contribution (+/-): 10.9585 % / 70.9816 % ||T1||/||T2|| : 0.4695 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 | | -0.129791 | | 7 1 | 1 1 | 1 | | 0.388727 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.304148 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.576396 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.558472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.084994 Printed all double excitations greater than 0.181041 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= 0.524605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.131104 3.567518 2 0.300546 8.178275 3 0.529771 14.415796 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= 0.529771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130929 3.562765 2 0.300369 8.173446 3 0.529459 14.407314 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= 0.529459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.130940 3.563045 2 0.300379 8.173727 3 0.529478 14.407822 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.641171240627941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7811 % Double Excitation Contribution (+/-): 0.2051 % / 1.0138 % ||T1||/||T2|| : 9.0024 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 | | 0.985344 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025941 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040946 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0102 % Double Excitation Contribution (+/-): 0.1207 % / 0.8692 % ||T1||/||T2|| : 10.0013 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 | | 0.967331 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024808 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.028433 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022730 | | 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.020162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1312 % Double Excitation Contribution (+/-): 10.4079 % / 69.4608 % ||T1||/||T2|| : 0.5020 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 | | -0.130509 | | 7 1 | 1 1 | 1 | | 0.414545 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.296450 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.563558 | | 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.559780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.089736 Printed all double excitations greater than 0.178739 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= 0.300379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137378 3.738242 2 0.307094 8.356465 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= 0.307094 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137222 3.734007 2 0.306930 8.351984 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= 0.306930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137226 3.734108 2 0.306934 8.352090 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.863715321699900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7687 % Double Excitation Contribution (+/-): 0.2004 % / 1.0310 % ||T1||/||T2|| : 8.9562 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 | | 0.984930 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025303 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041871 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198765 Printed all double excitations greater than 0.022193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3521 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0200 % Double Excitation Contribution (+/-): 0.1195 % / 0.8605 % ||T1||/||T2|| : 10.0519 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 | | 0.966584 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.024357 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027819 | | 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199018 Printed all double excitations greater than 0.019799 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140770 3.830533 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140706 3.828818 Converged root to diff. 0.000063 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.029942509098447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7653 % Double Excitation Contribution (+/-): 0.1974 % / 1.0374 % ||T1||/||T2|| : 8.9436 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 | | 0.984704 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024930 | | 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.042233 | | 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025999 | | 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.022906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022224 ******************************************************************************* -------------------------- 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= 0.814477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1014054517 2.7593827072 2 0.1249955827 3.4013028258 3 0.7413672620 20.1736294061 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.069243534376426 @@ 8 2 -109.045653403362792 @@ 8 3 -108.429281724107241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8221 % Double Excitation Contribution : 2.1779 % ||T1||/||T2|| : 6.7019 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 | | -0.696940 | | 7 2 | 1 1 | 7 | | 0.696940 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008373 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008373 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007706 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008525 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007706 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008525 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010673 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006023 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010673 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006023 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012783 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.015679 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.006090 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009437 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.013939 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.011408 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009437 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014310 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.013807 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012898 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012898 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.013807 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006066 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012783 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006066 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.013939 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.011408 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009437 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.015679 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.006090 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009437 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014310 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006502 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006502 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014730 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023906 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008110 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008753 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008267 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023906 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008267 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006578 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007361 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006241 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007839 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008110 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009728 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009728 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006774 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007307 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025116 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007307 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008673 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006774 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025116 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008673 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008624 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007028 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014730 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008110 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008110 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008753 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023906 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008267 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023906 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008267 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006241 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007839 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006578 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007361 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006774 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007307 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006774 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009728 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008673 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007307 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009729 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025116 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025116 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008673 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008624 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007028 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012783 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.007860 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009437 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007348 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017416 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009437 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006385 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018325 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006306 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006170 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.017802 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006805 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014310 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006219 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010426 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008292 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006726 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006109 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005972 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.008879 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012783 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009437 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007348 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.007860 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009437 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.017802 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006805 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014310 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006219 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010426 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008292 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005972 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.008879 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018325 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006306 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017416 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006385 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006726 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006109 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.005903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4261 % Double Excitation Contribution : 3.5739 % ||T1||/||T2|| : 5.1943 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 | | 0.692565 | | 7 2 | 1 1 | 7 | | 0.692565 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043548 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071922 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043548 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196394 Printed all double excitations greater than 0.037809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8618 % Double Excitation Contribution : 99.1382 % ||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 | | +=============================================================================+ | 6 3 | 1 1 | 15 | | -0.037462 | | 7 2 | 1 1 | 7 | | -0.037462 | | 8 1 | 1 2 | 4 | | -0.071746 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.675937 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.675929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.018566 Printed all double excitations greater than 0.199136 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= 0.741367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110512 3.007190 2 0.133342 3.628418 3 0.751083 20.438017 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= 0.751083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109407 2.977125 2 0.132324 3.600711 3 0.749874 20.405112 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= 0.749874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109545 2.980871 2 0.132450 3.604145 3 0.750026 20.409240 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= 0.750026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109528 2.980419 2 0.132435 3.603727 3 0.750007 20.408723 Converged root to diff. 0.000019 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.420642202280234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7731 % Double Excitation Contribution : 2.2269 % ||T1||/||T2|| : 6.6261 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 | | -0.696627 | | 7 2 | 1 1 | 7 | | 0.696627 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008447 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008447 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.008104 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008774 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.008104 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008774 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010775 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006090 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010775 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006090 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012814 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.017920 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.007392 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009361 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.015778 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.012582 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009361 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014341 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014008 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013031 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013031 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014008 | | 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.006061 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012814 | | 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.006061 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.015778 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.012582 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009361 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.017920 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.007392 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009361 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014341 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006540 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006540 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014779 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023961 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008160 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008777 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008280 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023961 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008280 | | 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | -0.006506 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007373 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.006261 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007783 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008160 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.009873 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.009873 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006789 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007299 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025169 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007299 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008689 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006789 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025169 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008689 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008647 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007056 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014779 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008160 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008160 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008777 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023961 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008280 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023961 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008280 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.006261 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007783 | | 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | 0.006506 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007373 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006789 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007299 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006789 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.009873 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008689 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007299 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.009873 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025169 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025169 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008689 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008647 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007056 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012814 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.009030 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009361 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007350 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017499 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009361 | | 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006366 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018476 | | 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006287 | | 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | -0.006160 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.016955 | | 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006590 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014341 | | 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.006206 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010413 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008309 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006711 | | 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | -0.006140 | | 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005977 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.008906 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012814 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009361 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007350 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.009030 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009361 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.016955 | | 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006590 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014341 | | 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.006206 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010413 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008309 | | 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005977 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.008906 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018476 | | 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006287 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017499 | | 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006366 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006711 | | 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | 0.006140 | | 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | 0.006160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.197761 Printed all double excitations greater than 0.005969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3609 % Double Excitation Contribution : 3.6391 % ||T1||/||T2|| : 5.1458 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 | | 0.692203 | | 7 2 | 1 1 | 7 | | 0.692203 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043609 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.071727 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043609 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.071727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196327 Printed all double excitations greater than 0.038153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8484 % Double Excitation Contribution : 99.1516 % ||T1||/||T2|| : 0.0925 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 | | -0.036020 | | 7 2 | 1 1 | 7 | | -0.036020 | | 8 1 | 1 2 | 4 | | -0.072786 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.673155 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.673153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.018422 Printed all double excitations greater than 0.199150 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= 0.132435 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149036 4.055484 2 0.169758 4.619340 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= 0.169758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147636 4.017381 2 0.168403 4.582470 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= 0.168403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147686 4.018737 2 0.168451 4.583783 Converged root to diff. -0.000048 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.002198050566619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4455 % Double Excitation Contribution : 2.5545 % ||T1||/||T2|| : 6.1763 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 | | -0.694669 | | 7 2 | 1 1 | 7 | | 0.694669 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008926 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008926 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010120 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009972 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010120 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009972 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011341 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006464 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011341 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006464 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012898 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027781 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012924 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009070 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023799 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017561 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007227 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009070 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014413 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014893 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013563 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013563 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014893 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012898 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023799 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017561 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007227 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009070 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027781 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012924 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009070 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014413 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006795 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006795 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014968 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024122 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008359 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008872 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008327 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024122 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008327 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007374 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007435 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008359 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010503 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010503 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006848 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007228 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025313 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007228 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008748 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006848 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025313 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008748 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008727 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007183 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014968 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008359 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008359 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008872 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024122 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008327 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024122 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008327 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007435 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007374 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006848 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007228 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006848 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010503 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008748 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007228 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010503 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025313 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025313 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008748 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008727 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007183 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012898 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007857 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014137 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009070 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007331 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017662 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011838 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009500 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009070 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018992 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012548 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014413 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010271 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008324 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006607 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009018 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012898 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011838 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009500 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009070 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007331 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007857 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014137 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009070 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012548 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014413 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010271 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008324 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009018 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018992 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017662 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197429 Printed all double excitations greater than 0.006393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9882 % Double Excitation Contribution : 4.0118 % ||T1||/||T2|| : 4.8915 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 | | 0.690110 | | 7 2 | 1 1 | 7 | | 0.690110 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.042976 | | 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.069776 | | 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.042976 | | 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.069776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195947 Printed all double excitations greater than 0.040059 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148473 4.040150 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148473 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148445 4.039384 Converged root to diff. 0.000028 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.022204342299219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4372 % Double Excitation Contribution : 2.5628 % ||T1||/||T2|| : 6.1660 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 | | -0.694621 | | 7 2 | 1 1 | 7 | | 0.694621 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008937 | | 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008937 | | 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.010166 | | 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.010000 | | 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.010166 | | 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.010000 | | 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011354 | | 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.006472 | | 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011354 | | 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.006472 | | 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012898 | | 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027971 | | 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.013036 | | 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009064 | | 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023956 | | 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017661 | | 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007273 | | 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009064 | | 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014413 | | 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014905 | | 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013569 | | 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013569 | | 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014905 | | 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012898 | | 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023956 | | 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017661 | | 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007273 | | 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009064 | | 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027971 | | 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.013036 | | 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009064 | | 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014413 | | 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006802 | | 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006802 | | 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014971 | | 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.024123 | | 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.008363 | | 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.008874 | | 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008327 | | 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.024123 | | 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008327 | | 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.007372 | | 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007430 | | 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.008363 | | 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010512 | | 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010512 | | 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006849 | | 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007226 | | 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025314 | | 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007226 | | 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | -0.008749 | | 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006849 | | 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025314 | | 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008749 | | 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008731 | | 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007184 | | 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014971 | | 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.008363 | | 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.008363 | | 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.008874 | | 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.024123 | | 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008327 | | 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.024123 | | 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008327 | | 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007430 | | 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.007372 | | 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006849 | | 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007226 | | 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006849 | | 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010512 | | 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | -0.008749 | | 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007226 | | 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010512 | | 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025314 | | 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025314 | | 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008749 | | 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008731 | | 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007184 | | 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012898 | | 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.008038 | | 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.014243 | | 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009064 | | 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007330 | | 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017659 | | 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012052 | | 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009619 | | 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009064 | | 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018995 | | 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012456 | | 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014413 | | 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010267 | | 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008322 | | 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | -0.006604 | | 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | -0.009021 | | 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012898 | | 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012052 | | 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009619 | | 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009064 | | 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007330 | | 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.008038 | | 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.014243 | | 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009064 | | 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012456 | | 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014413 | | 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010267 | | 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008322 | | 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | 0.009021 | | 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018995 | | 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017659 | | 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | 0.006604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.197421 Printed all double excitations greater than 0.006404 ******************************************************************************* -------------------------- 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= 0.728439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0829015397 2.2558656481 2 0.1126676682 3.0658432087 3 0.6102852443 16.6067062613 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.087747446388434 @@ 8 2 -109.057981317831178 @@ 8 3 -108.560363741740346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3716 % Double Excitation Contribution (+/-): 0.1068 % / 0.5216 % ||T1||/||T2|| : 12.5752 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 | | 0.700452 | | 7 2 | 1 1 | 7 | | 0.700452 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004807 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004807 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006165 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005388 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006165 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005388 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006372 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003504 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006372 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003504 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004237 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003538 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012261 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005760 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003759 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007302 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007302 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003759 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007043 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012261 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003802 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005760 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004237 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003538 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003706 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003706 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007549 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003826 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003621 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004349 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004263 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003894 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005681 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004038 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003583 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003445 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003780 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003918 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003241 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003694 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003378 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006034 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005121 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007004 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015208 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003866 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003496 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003500 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012747 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004187 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003701 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003497 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003315 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005655 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004072 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004373 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004440 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003431 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007549 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003894 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003918 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004349 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005681 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004263 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003445 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003780 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004038 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003583 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003826 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003621 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003241 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006034 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003694 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003378 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003500 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003701 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003315 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005121 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004072 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007004 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015208 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003496 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004187 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005655 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003497 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012747 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004373 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003866 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004440 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003431 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005867 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006616 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005369 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003774 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005478 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004884 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009253 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.006379 | | 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003252 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007358 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003206 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004398 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005350 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004288 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003467 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003236 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004601 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005867 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006616 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007043 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003802 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004884 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003774 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005369 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.006379 | | 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003252 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007358 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003206 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004398 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005350 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004288 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004601 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009253 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005478 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003467 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8915 % Double Excitation Contribution (+/-): 0.1232 % / 0.9853 % ||T1||/||T2|| : 9.4452 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 | | 0.700074 | | 7 2 | 1 1 | 7 | | -0.700074 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023600 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036692 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023600 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198888 Printed all double excitations greater than 0.021057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7919 % Double Excitation Contribution (+/-): 0.6988 % / 97.5093 % ||T1||/||T2|| : 0.1351 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 | | 0.038236 | | 8 1 | 1 2 | 4 | | -0.121030 | | 8 1 | 3 2 | 6 | | -0.028268 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683162 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.026773 Printed all double excitations greater than 0.198200 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= 0.610285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.090156 2.453283 2 0.120204 3.270916 3 0.617051 16.790808 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= 0.617051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089800 2.443596 2 0.119829 3.260710 3 0.616685 16.780855 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= 0.616685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.089820 2.444115 2 0.119849 3.261250 3 0.616704 16.781383 Converged root to diff. -0.000019 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.553944486908364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3665 % Double Excitation Contribution (+/-): 0.1044 % / 0.5291 % ||T1||/||T2|| : 12.5245 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 | | 0.700253 | | 7 2 | 1 1 | 7 | | 0.700253 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004868 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004868 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006363 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005502 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006363 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005502 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006430 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003540 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006430 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003540 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004920 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003959 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012855 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006129 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003814 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007330 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007330 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003814 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006726 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012855 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003692 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006129 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004920 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003959 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003736 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003736 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007567 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012498 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003858 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003626 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004356 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004266 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003895 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005686 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004047 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003583 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003450 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003748 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003929 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003356 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003708 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003393 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006127 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005177 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006484 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015213 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003874 | | 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003309 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003510 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012744 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004191 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003694 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003500 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003320 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005657 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004074 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004377 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004451 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003444 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007567 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003895 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003929 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004356 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005686 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012498 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004266 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003450 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003748 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004047 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003583 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003858 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003626 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003356 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006127 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003708 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003393 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003510 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003694 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003320 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005177 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004074 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006484 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015213 | | 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003309 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004191 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005657 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003500 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012744 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004377 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003874 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004451 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003444 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005873 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006624 | | 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004650 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003771 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005484 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003374 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004865 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009249 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005951 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007361 | | 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003192 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004379 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005333 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004283 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003459 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003238 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004611 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005873 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006624 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006726 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003374 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003692 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004865 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003771 | | 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004650 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005951 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007361 | | 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.003192 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004379 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005333 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004283 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004611 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009249 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005484 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003459 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.003184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8902 % Double Excitation Contribution (+/-): 0.1210 % / 0.9889 % ||T1||/||T2|| : 9.4394 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 | | 0.699903 | | 7 2 | 1 1 | 7 | | -0.699903 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.023274 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036371 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.023274 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8429 % Double Excitation Contribution (+/-): 0.6975 % / 97.4596 % ||T1||/||T2|| : 0.1370 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 | | 0.039170 | | 8 1 | 1 2 | 4 | | -0.122619 | | 8 1 | 3 2 | 6 | | -0.028416 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682692 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.027151 Printed all double excitations greater than 0.198148 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= 0.119849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107500 2.925237 2 0.138830 3.777754 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= 0.138830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107050 2.912973 2 0.138330 3.764140 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= 0.138330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107062 2.913294 2 0.138342 3.764487 Converged root to diff. -0.000013 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.032306634578447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3531 % Double Excitation Contribution (+/-): 0.0989 % / 0.5481 % ||T1||/||T2|| : 12.3925 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 | | 0.699696 | | 7 2 | 1 1 | 7 | | 0.699696 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005055 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005055 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006861 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005785 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006861 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005785 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006587 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003642 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006587 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003642 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006494 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004925 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014167 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006956 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003264 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003933 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007352 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007352 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003933 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005897 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014167 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003417 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006956 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003264 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006494 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004925 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003828 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003828 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007601 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012459 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003913 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003607 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004366 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004269 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003876 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005690 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004059 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003570 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003449 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003649 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003941 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003656 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003752 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003437 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006352 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005290 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005130 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015114 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003868 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003530 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012689 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003666 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003501 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003328 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005645 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004071 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004380 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004470 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003471 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007601 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003876 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003941 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004366 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005690 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012459 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004269 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003449 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003649 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004059 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003570 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003913 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003607 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003656 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006352 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003752 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003437 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003530 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003666 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003328 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005290 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004071 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005130 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015114 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005645 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003501 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012689 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004380 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003868 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004470 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003471 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005872 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006622 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004044 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003756 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005445 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005128 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003839 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004830 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009158 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004839 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007347 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004310 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005265 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004246 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003432 | | 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003221 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004631 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005872 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006622 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005897 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005128 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003417 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003839 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004830 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003756 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004044 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004839 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007347 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004310 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005265 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004246 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004631 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009158 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005445 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003432 | | 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8926 % Double Excitation Contribution (+/-): 0.1156 % / 0.9918 % ||T1||/||T2|| : 9.4500 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 | | 0.699441 | | 7 2 | 1 1 | 7 | | -0.699441 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.022191 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.035229 | | 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.022191 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.035229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021047 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107802 2.933433 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107785 2.932976 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.062864086353528 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3524 % Double Excitation Contribution (+/-): 0.0987 % / 0.5488 % ||T1||/||T2|| : 12.3866 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 | | 0.699672 | | 7 2 | 1 1 | 7 | | 0.699672 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005063 | | 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005063 | | 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006883 | | 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005801 | | 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006883 | | 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005801 | | 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006594 | | 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.003648 | | 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006594 | | 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.003648 | | 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006555 | | 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004968 | | 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014215 | | 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006992 | | 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003279 | | 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003935 | | 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007349 | | 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007349 | | 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003935 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005866 | | 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014215 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003409 | | 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006992 | | 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003279 | | 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006555 | | 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004968 | | 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003834 | | 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003834 | | 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007602 | | 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012456 | | 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003913 | | 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003605 | | 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004367 | | 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004269 | | 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003874 | | 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.005691 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004059 | | 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003569 | | 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003448 | | 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003647 | | 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003942 | | 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003671 | | 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003756 | | 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.003441 | | 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006364 | | 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005291 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005078 | | 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015104 | | 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003865 | | 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003531 | | 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012686 | | 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 | | 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003665 | | 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.003501 | | 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003328 | | 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005645 | | 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004071 | | 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004380 | | 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004472 | | 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003472 | | 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007602 | | 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003874 | | 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003942 | | 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004367 | | 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.005691 | | 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012456 | | 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004269 | | 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003448 | | 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003647 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004059 | | 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003569 | | 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003913 | | 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003605 | | 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003671 | | 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006364 | | 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003756 | | 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.003441 | | 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003531 | | 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003665 | | 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003328 | | 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005291 | | 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004071 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005078 | | 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015104 | | 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 | | 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005645 | | 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.003501 | | 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012686 | | 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004380 | | 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003865 | | 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004472 | | 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003472 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005871 | | 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006621 | | 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004085 | | 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003756 | | 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005439 | | 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005196 | | 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003879 | | 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004830 | | 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009148 | | 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004798 | | 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007346 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004306 | | 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005261 | | 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004243 | | 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003430 | | 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004632 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005871 | | 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006621 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005866 | | 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005196 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003409 | | 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003879 | | 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004830 | | 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003756 | | 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004085 | | 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004798 | | 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007346 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004306 | | 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005261 | | 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004243 | | 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004632 | | 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009148 | | 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005439 | | 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003219 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6323949182 Total MP2 energy: -109.2194203603 Total CC2 energy: -109.2640420901 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6271945 | 17.06683 | 137653.276 | 87.79 | | ^1Ag | 2 | 0.6284505 | 17.10101 | 137928.947 | 90.76 | | ^1Ag | 3 | 0.7148418 | 19.45184 | 156889.642 | 64.32 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5729332 | 15.59031 | 125744.304 | 95.62 | | ^3Ag | 2 | 0.6120085 | 16.65360 | 134320.340 | 97.01 | | ^3Ag | 3 | 0.7171804 | 19.51547 | 157402.902 | 92.66 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4564113 | 12.41958 | 100170.695 | 79.26 | | ^1B3u | 2 | 0.6599577 | 17.95836 | 144843.972 | 94.93 | | ^1B3u | 3 | 0.7407070 | 20.15566 | 162566.401 | 88.80 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3934602 | 10.70660 | 86354.537 | 95.44 | | ^3B3u | 2 | 0.6373716 | 17.34376 | 139886.898 | 98.46 | | ^3B3u | 3 | 0.7255117 | 19.74218 | 159231.406 | 94.60 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4564114 | 12.41959 | 100170.715 | 79.26 | | ^1B2u | 2 | 0.6599576 | 17.95836 | 144843.954 | 94.93 | | ^1B2u | 3 | 0.7407056 | 20.15562 | 162566.087 | 88.80 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3934609 | 10.70662 | 86354.680 | 95.44 | | ^3B2u | 2 | 0.6373710 | 17.34375 | 139886.763 | 98.46 | | ^3B2u | 3 | 0.7255093 | 19.74211 | 159230.889 | 94.60 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7258313 | 19.75087 | 159301.553 | 65.19 | | ^1B1g | 2 | 0.7343633 | 19.98304 | 161174.106 | 66.73 | | ^1B1g | 3 | 0.9031233 | 24.57523 | 198212.650 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7281591 | 19.81422 | 159812.440 | 90.34 | | ^3B1g | 2 | 0.7334313 | 19.95768 | 160969.556 | 88.19 | | ^3B1g | 3 | 0.9035536 | 24.58694 | 198307.092 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2739142 | 7.45359 | 60117.228 | 96.91 | | ^1B1u | 2 | 0.3554163 | 9.67137 | 78004.870 | 95.96 | | ^1B1u | 3 | 0.5236950 | 14.25047 | 114937.768 | 93.33 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1540419 | 4.19169 | 33808.294 | 99.31 | | ^3B1u | 2 | 0.2014369 | 5.48138 | 44210.281 | 99.27 | | ^3B1u | 3 | 0.3694586 | 10.05348 | 81086.785 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2375419 | 6.46384 | 52134.421 | 93.76 | | ^1B2g | 2 | 0.4488483 | 12.21378 | 98510.814 | 97.20 | | ^1B2g | 3 | 0.6938083 | 18.87948 | 152273.310 | 81.07 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2022773 | 5.50425 | 44394.740 | 98.28 | | ^3B2g | 2 | 0.4032224 | 10.97224 | 88497.085 | 99.22 | | ^3B2g | 3 | 0.6780747 | 18.45135 | 148820.202 | 96.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2375419 | 6.46384 | 52134.421 | 93.76 | | ^1B3g | 2 | 0.4488483 | 12.21378 | 98510.814 | 97.20 | | ^1B3g | 3 | 0.6938083 | 18.87948 | 152273.310 | 81.07 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2022773 | 5.50425 | 44394.740 | 98.28 | | ^3B3g | 2 | 0.4032224 | 10.97224 | 88497.085 | 99.22 | | ^3B3g | 3 | 0.6780747 | 18.45135 | 148820.202 | 96.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2440667 | 6.64139 | 53566.456 | 97.46 | | ^1Au | 2 | 0.2739144 | 7.45359 | 60117.253 | 96.91 | | ^1Au | 3 | 0.8763336 | 23.84625 | 192332.984 | 91.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2014358 | 5.48135 | 44210.055 | 99.27 | | ^3Au | 2 | 0.2406593 | 6.54867 | 52818.611 | 99.05 | | ^3Au | 3 | 0.8720010 | 23.72836 | 191382.105 | 97.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6368476098 2 ^1Ag -108.6355915597 3 ^1Ag -108.5492002751 1 ^3Ag -108.6911088785 2 ^3Ag -108.6520335829 3 ^3Ag -108.5468616927 1 ^1B3u -108.8076308188 2 ^1B3u -108.6040843867 3 ^1B3u -108.5233350602 1 ^3B3u -108.8705818638 2 ^3B3u -108.6266704791 3 ^3B3u -108.5385304167 1 ^1B2u -108.8076307242 2 ^1B2u -108.6040844684 3 ^1B2u -108.5233364889 1 ^3B2u -108.8705812158 2 ^3B2u -108.6266710967 3 ^3B2u -108.5385327688 1 ^1B1g -108.5382108012 2 ^1B1g -108.5296788224 3 ^1B1g -108.3609187951 1 ^3B1g -108.5358830280 2 ^3B1g -108.5306108228 3 ^3B1g -108.3604884885 1 ^1B1u -108.9901278440 2 ^1B1u -108.9086257497 3 ^1B1u -108.7403470812 1 ^3B1u -109.1100001682 2 ^3B1u -109.0626052259 3 ^3B1u -108.8945835104 1 ^1B2g -109.0265001884 2 ^1B2g -108.8151937927 3 ^1B2g -108.5702338355 1 ^3B2g -109.0617647704 2 ^3B2g -108.8608196986 3 ^3B2g -108.5859673507 1 ^1B3g -109.0265001884 2 ^1B3g -108.8151937927 3 ^1B3g -108.5702338355 1 ^3B3g -109.0617647704 2 ^3B3g -108.8608196986 3 ^3B3g -108.5859673507 1 ^1Au -109.0199753541 2 ^1Au -108.9901277285 3 ^1Au -108.3877085246 1 ^3Au -109.0626062552 2 ^3Au -109.0233827903 3 ^3Au -108.3920410492 Total SCF energy: -108.6323949182 Total RSTAR energy: -109.2640420901 Total CCSD energy: -109.1181520855 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2833897 | 7.71143 | 62196.856 | 0.95 | | ^1Ag | 2 | 0.3453629 | 9.39780 | 75798.386 | 0.03 | | ^1Ag | 3 | 0.4193805 | 11.41192 | 92043.370 | 6.52 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4736285 | 12.88809 | 103949.447 | 8.42 | | ^3Ag | 2 | 0.5121764 | 13.93703 | 112409.715 | 24.85 | | ^3Ag | 3 | 0.5811804 | 15.81472 | 127554.347 | 93.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3721716 | 10.12730 | 81682.222 | 26.44 | | ^1B3u | 2 | 0.4296249 | 11.69069 | 94291.755 | 0.04 | | ^1B3u | 3 | 0.4747563 | 12.91878 | 104196.961 | 19.49 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3514751 | 9.56412 | 77139.873 | 2.71 | | ^3B3u | 2 | 0.3683775 | 10.02406 | 80849.512 | 85.93 | | ^3B3u | 3 | 0.4227232 | 11.50288 | 92777.021 | 52.98 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3721716 | 10.12730 | 81682.219 | 26.44 | | ^1B2u | 2 | 0.4296248 | 11.69069 | 94291.753 | 0.04 | | ^1B2u | 3 | 0.4747563 | 12.91878 | 104196.967 | 19.49 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3514751 | 9.56412 | 77139.872 | 2.71 | | ^3B2u | 2 | 0.3683775 | 10.02406 | 80849.512 | 85.93 | | ^3B2u | 3 | 0.4227232 | 11.50288 | 92777.024 | 52.98 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3453626 | 9.39780 | 75798.338 | 0.02 | | ^1B1g | 2 | 0.4193789 | 11.41188 | 92043.032 | 3.63 | | ^1B1g | 3 | 0.4235048 | 11.52415 | 92948.559 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2819843 | 7.67318 | 61888.390 | 0.21 | | ^3B1g | 2 | 0.3420810 | 9.30850 | 75078.094 | 0.74 | | ^3B1g | 3 | 0.4414652 | 12.01288 | 96890.408 | 8.39 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1930676 | 5.25364 | 42373.437 | 95.12 | | ^1B1u | 2 | 0.3086654 | 8.39921 | 67744.225 | 95.40 | | ^1B1u | 3 | 0.5789254 | 15.75336 | 127059.434 | 92.80 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0446664 | 1.21544 | 9803.150 | 99.43 | | ^3B1u | 2 | 0.1147922 | 3.12365 | 25193.966 | 99.31 | | ^3B1u | 3 | 0.3188531 | 8.67643 | 69980.162 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1928208 | 5.24692 | 42319.268 | 94.54 | | ^1B2g | 2 | 0.3703113 | 10.07668 | 81273.932 | 95.92 | | ^1B2g | 3 | 0.5951370 | 16.19450 | 130617.481 | 53.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1486103 | 4.04389 | 32616.195 | 98.81 | | ^3B2g | 2 | 0.3217635 | 8.75563 | 70618.931 | 99.07 | | ^3B2g | 3 | 0.6049723 | 16.46213 | 132776.064 | 83.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1928208 | 5.24692 | 42319.268 | 94.54 | | ^1B3g | 2 | 0.3703113 | 10.07668 | 81273.932 | 95.92 | | ^1B3g | 3 | 0.5951370 | 16.19450 | 130617.481 | 53.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1486103 | 4.04389 | 32616.195 | 98.81 | | ^3B3g | 2 | 0.3217635 | 8.75563 | 70618.931 | 99.07 | | ^3B3g | 3 | 0.6049723 | 16.46213 | 132776.064 | 83.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1700631 | 4.62765 | 37324.531 | 96.68 | | ^1Au | 2 | 0.1930676 | 5.25364 | 42373.445 | 95.12 | | ^1Au | 3 | 0.8144766 | 22.16304 | 178756.959 | 78.86 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1147920 | 3.12365 | 25193.926 | 99.31 | | ^3Au | 2 | 0.1541914 | 4.19576 | 33841.105 | 98.89 | | ^3Au | 3 | 0.7284385 | 19.82182 | 159873.773 | 3.46 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8347623536 2 ^1Ag -108.7727892244 3 ^1Ag -108.6987716316 1 ^3Ag -108.6445235533 2 ^3Ag -108.6059757342 3 ^3Ag -108.5369717102 1 ^1B3u -108.7459804954 2 ^1B3u -108.6885272349 3 ^1B3u -108.6433957953 1 ^3B3u -108.7666769615 2 ^3B3u -108.7497746006 3 ^3B3u -108.6954288684 1 ^1B2u -108.7459805060 2 ^1B2u -108.6885272437 3 ^1B2u -108.6433957654 1 ^3B2u -108.7666769629 2 ^3B2u -108.7497745986 3 ^3B2u -108.6954288554 1 ^1B1g -108.7727894420 2 ^1B1g -108.6987731686 3 ^1B1g -108.6946472845 1 ^3B1g -108.8361678305 2 ^3B1g -108.7760711166 3 ^3B1g -108.6766868993 1 ^1B1u -108.9250844979 2 ^1B1u -108.8094866822 3 ^1B1u -108.5392267032 1 ^3B1u -109.0734856476 2 ^3B1u -109.0033599312 3 ^3B1u -108.7992990038 1 ^1B2g -108.9253313098 2 ^1B2g -108.7478408004 3 ^1B2g -108.5230150474 1 ^3B2g -108.9695417672 2 ^3B2g -108.7963885567 3 ^3B2g -108.5131798202 1 ^1B3g -108.9253313098 2 ^1B3g -108.7478408004 3 ^1B3g -108.5230150474 1 ^3B3g -108.9695417672 2 ^3B3g -108.7963885567 3 ^3B3g -108.5131798202 1 ^1Au -108.9480890064 2 ^1Au -108.9250844628 3 ^1Au -108.3036754435 1 ^3Au -109.0033601091 2 ^3Au -108.9639606640 3 ^3Au -108.3897135723 Total SCF energy: -108.6323949182 Total RSTAR energy: -109.1181520855 Total CC3 energy: -109.1706489861 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2200365 | 5.98750 | 48292.425 | 0.71 | | ^1Ag | 2 | 0.2896968 | 7.88305 | 63581.095 | 0.02 | | ^1Ag | 3 | 0.3469892 | 9.44206 | 76155.325 | 0.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3896715 | 10.60350 | 85522.997 | 3.38 | | ^3Ag | 2 | 0.4259183 | 11.58983 | 93478.270 | 8.27 | | ^3Ag | 3 | 0.5632573 | 15.32701 | 123620.688 | 85.52 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2963356 | 8.06370 | 65038.155 | 10.41 | | ^1B3u | 2 | 0.3489952 | 9.49664 | 76595.596 | 0.04 | | ^1B3u | 3 | 0.3934354 | 10.70592 | 86349.095 | 2.13 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2678152 | 7.28762 | 58778.646 | 2.35 | | ^3B3u | 2 | 0.3040856 | 8.27459 | 66739.067 | 27.35 | | ^3B3u | 3 | 0.3244251 | 8.82805 | 71203.070 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2963356 | 8.06370 | 65038.155 | 10.41 | | ^1B2u | 2 | 0.3489952 | 9.49664 | 76595.596 | 0.04 | | ^1B2u | 3 | 0.3934354 | 10.70592 | 86349.095 | 2.13 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2678152 | 7.28762 | 58778.645 | 2.35 | | ^3B2u | 2 | 0.3040849 | 8.27457 | 66738.926 | 27.35 | | ^3B2u | 3 | 0.3244289 | 8.82816 | 71203.917 | 0.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2896967 | 7.88305 | 63581.072 | 0.02 | | ^1B1g | 2 | 0.3469862 | 9.44198 | 76154.670 | 0.36 | | ^1B1g | 3 | 0.3576729 | 9.73277 | 78500.120 | 1.36 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2226929 | 6.05978 | 48875.440 | 0.20 | | ^3B1g | 2 | 0.2742700 | 7.46327 | 60195.298 | 0.57 | | ^3B1g | 3 | 0.3719592 | 10.12153 | 81635.617 | 2.89 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1684494 | 4.58374 | 36970.362 | 95.99 | | ^1B1u | 2 | 0.2338842 | 6.36431 | 51331.651 | 96.36 | | ^1B1u | 3 | 0.4757716 | 12.94640 | 104419.796 | 92.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0524320 | 1.42675 | 11507.491 | 99.37 | | ^3B1u | 2 | 0.1077864 | 2.93302 | 23656.381 | 99.35 | | ^3B1u | 3 | 0.3105823 | 8.45138 | 68164.945 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1804062 | 4.90910 | 39594.580 | 94.44 | | ^1B2g | 2 | 0.3478325 | 9.46500 | 76340.399 | 95.70 | | ^1B2g | 3 | 0.5303295 | 14.43100 | 116393.870 | 35.77 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1407065 | 3.82882 | 30881.502 | 98.77 | | ^3B2g | 2 | 0.3069337 | 8.35209 | 67364.152 | 99.02 | | ^3B2g | 3 | 0.5294777 | 14.40782 | 116206.932 | 20.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1804062 | 4.90910 | 39594.580 | 94.44 | | ^1B3g | 2 | 0.3478325 | 9.46500 | 76340.399 | 95.70 | | ^1B3g | 3 | 0.5303295 | 14.43100 | 116393.870 | 35.77 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1407065 | 3.82882 | 30881.502 | 98.77 | | ^3B3g | 2 | 0.3069337 | 8.35209 | 67364.152 | 99.02 | | ^3B3g | 3 | 0.5294777 | 14.40782 | 116206.932 | 20.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1484446 | 4.03938 | 32579.833 | 97.44 | | ^1Au | 2 | 0.1684509 | 4.58378 | 36970.707 | 95.99 | | ^1Au | 3 | 0.7500068 | 20.40872 | 164607.461 | 0.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1077849 | 2.93298 | 23656.051 | 99.35 | | ^3Au | 2 | 0.1383424 | 3.76449 | 30362.636 | 98.89 | | ^3Au | 3 | 0.6167045 | 16.78138 | 135350.991 | 1.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9506125061 2 ^1Ag -108.8809521988 3 ^1Ag -108.8236597928 1 ^3Ag -108.7809775360 2 ^3Ag -108.7447306450 3 ^3Ag -108.6073916801 1 ^1B3u -108.8743133429 2 ^1B3u -108.8216537683 3 ^1B3u -108.7772135591 1 ^3B3u -108.9028337661 2 ^3B3u -108.8665634192 3 ^3B3u -108.8462239273 1 ^1B2u -108.8743133429 2 ^1B2u -108.8216537683 3 ^1B2u -108.7772135591 1 ^3B2u -108.9028337705 2 ^3B2u -108.8665640602 3 ^3B2u -108.8462200655 1 ^1B1g -108.8809523054 2 ^1B1g -108.8236627776 3 ^1B1g -108.8129761170 1 ^3B1g -108.9479560923 2 ^3B1g -108.8963790237 3 ^3B1g -108.7986897415 1 ^1B1u -109.0021996219 2 ^1B1u -108.9367647728 3 ^1B1u -108.6948773839 1 ^3B1u -109.1182169977 2 ^3B1u -109.0628625825 3 ^3B1u -108.8600666410 1 ^1B2g -108.9902428017 2 ^1B2g -108.8228165321 3 ^1B2g -108.6403194892 1 ^3B2g -109.0299425091 2 ^3B2g -108.8637153217 3 ^3B2g -108.6411712406 1 ^1B3g -108.9902428017 2 ^1B3g -108.8228165321 3 ^1B3g -108.6403194892 1 ^3B3g -109.0299425091 2 ^3B3g -108.8637153217 3 ^3B3g -108.6411712406 1 ^1Au -109.0222043423 2 ^1Au -109.0021980506 3 ^1Au -108.4206422023 1 ^3Au -109.0628640864 2 ^3Au -109.0323066346 3 ^3Au -108.5539444869 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 9231.051 2047.625 Date and time (Linux) : Wed Oct 9 10:08:25 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 2 hours 33 minutes 52 seconds Total wall time used in DALTON: 34 minutes 8 seconds Date and time (Linux) : Wed Oct 9 10:08:25 2019 Host name : nazare014.cluster